Acta Crystallographica Section A
Acta Crystallographica
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Volume 77| Part a2

ISSN: 2053-2733

August 2021 issue

Abstracts of the XXV IUCr Congress

Prague, Czech Republic, 14-22 August 2021

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abstracts

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Celebrating Dr Olga Kennard

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Structure-guided design of next-generation malaria vaccine

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Targeting COVID-19 viral enzymes in an evolving landscape of publishing and peer review

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The data universe of structural biology

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In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods

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The expanding amyloid family: structure, stability, function and pathogenesis

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Quantum crystallography: past, present and future

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Atomic resolution structure determination by cryo-EM – where are the limits?

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High-pressure crystallography unlimited

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Crystal forms in pharmaceutical applications: olanzapine, a gift to crystal chemistry that keeps on giving

S. Reutzel-Edens and R. Bhardwaj

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Diffraction from aperiodic crystals: the state of the art

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The Coronavirus Structural Task Force

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Electron crystallography of molecular crystals

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Order and disorder in metal ion battery materials

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Crystalline sponge method: recent updates and applications

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The development of automated diffraction tomography

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Electron crystallography – from slow 2D of simple structures to rapid crystal structure determinations in 3D of very complex structures

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Dithiadiazolyl radicals as building blocks for molecular materials

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Hybrid structural methods to probe atomic features of the Type III secretion injectisome of pathogenic bacteria

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Structural flexibility and disorder in functional materials

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Quantum crystallography and spintronic materials

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Time-resolved macromolecular crystallography: no longer a niche pursuit?

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MicroED: conception, practice and future opportunities

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In situ and in operando diffraction studies of Li ion battery electrodes

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Electron density and its interplay with the energy and properties of molecules and solids

J. Contreras-García

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X-ray absorption spectroscopy and materials science: recent advances

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The benefits of scanning precession electron diffraction to access the crystallographic phases and orientations of nanomaterials

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How limitless antibodies are generated by V(D)J recombination

W. Yang, X. Chen, M.-s. Kim and M. Gellert

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Clathrate superhydrides under high-pressure conditions: a class of extraordinarily hot conventional superconductors

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Novel insights on biomineralization using X-rays and optical coherent diffraction-based imaging approaches

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Regulation of gene expression by transcription factors and RNA-binding proteins

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A crystallographic snapshot of SARS-CoV-2 main protease maturation process

G. D. Noske, A. M. Nakamura, V. O. Gawriljuk, R. S. Fernandes, G. M. A. Lima, H. V. D. Rosa, H. D. Pereira, A. C. M. Zeri, A. F. Z. Nascimento, M. C. L. C. Freire, G. Oliva and A. S. Godoy

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Natural polyoxometallates: diversity, complexity and divergence from synthetic chemistry

S. V. Krivovichev

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The crystal and the rose: on the impact of crystals and crystallography on arts and mind

J. M. García-Ruiz

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Fourth-generation synchrotron radiation and XFEL facilities: new era in crystallography and materials science

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Crystal engineering of adaptive smart materials: from mechanical bending to self-healing

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Structure-guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis

A. Arulandu, A. Tomar, A. Khan, S. Sahoo, M. S. Aathi, S. Kuila, A. Chandele, J. L. Mehta and K. I. Varughese

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Using crystallography tools to improve vaccine formulations

M. Carvalho de Abreu Fantini, C. L. Pinto Oliveira, J. L. de Souza Lopes, T. da Silva Martins, M. A. Akamatsu, A. G. Trezena, M. T. de Franco, V. F. Botosso, O. A. B. E. Sant'Anna, N. Kardjilov, M. K. Rasmussen and H. Nunes Bordallo

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Crystallography and cultural heritage – on beauty, science and passion

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Overview of global neutron sources, instruments and initiatives

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Fabrication and characterization of inhomogeneity-free polymer gels

M. Shibayama, X. Li, Y. Tsuji and M. Ohira

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The science of symmetry breaking: a personal journey

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Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity

L. M. J. Kroon-Batenburg

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RNA-Puzzles – the evaluation and automation of RNA 3D structure prediction

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A nucleic acid structural alphabet and conformational analyses at https://dnatco.datmos.org/

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Applications of residue contact predictions in structural biology

F. Sanchez Rodriguez, R. M. Keegan, M. Vollmar, G. Evans and D. J. Rigden

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Pepsi-SAXS/SANS – small-angle scattering guided tools for integrative structural bioinformatics

S. Grudinin, A. Martel and S. Prevost

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Refactoring the B factor: intuitively extracting structural dynamics from macromolecular disorder

N. M. Pearce and P. Gros

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Computational modelling of RNA 3D structures and RNA–protein complexes with the use of experimental data

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Protein hydrogen-bond parameters as a new validation tool

P. Afonine, O. Sobolev, N. Moriarty, Y. Xu, T. Terwilliger and P. Adams

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Integrative modelling to characterize structure and dynamics of biomolecules

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Community recommendations on validating cryo-EM models and data

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Cryo-EM validation metrics in EMDA

R. Warshamanage, K. Yamashita and G. N. Murshudov

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FSC-Q: a method for quality analysis of cryoEM-derived models

E. Ramírez-Aportela, D. Maluenda, Y. C. Fonseca, P. Conesa, R. Marabini, C. O. S. Sorzano and J. M. Carazo

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Outcomes from EMDataResource model challenges

C. Lawson, A. Kryshstafovych and W. Chiu

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Quantifiying resolvability of atomic features in cryo-EM maps using Q scores

G. Pintilie, M. Schmid and W. Chiu

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From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates

S. Burazer, L. Horák, Y. Filinchuk, M. Dopita, R. Černý and J. Popović

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Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks

T. M. Roseveare, C. Wilde, V. Csonka and L. Brammer

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Structural features of the formation of hydrogen-bonded organic frameworks

P. Bombicz, L. Bereczki, N. V. May, R. Palkó and T. Holczbauer

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Preferences of chirality and polarity in triglycine sulfate crystals

Y. Terasawa, T. Kikuta, M. Ichiki, S. Sato, K. Ishikawa and T. Asahi

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Solid-state isolation of reactive complexes in a metal–organic framework matrix

R. Peralta, M. Huxley, J. Albalad, C. Doonan and C. Sumby

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Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns

B. Aryal, D. Morikawa, K. Tsuda and M. Terauchi

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Multi-determinant X-ray restrained wavefunction approaches

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Spin-resolved charge density and wavefunction refinements: the Mollynx/MoPro software

M. Souhassou, I. Kibalin, A. B. Voufack, P. Blaha, C. Lecomte and N. Claiser

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N-representable one-electron reduced density matrix reconstruction at non-zero temperatures

Y. L. Launay and J.-M. Gillet

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Accurate refinement of hydrogen-atom positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

G. Macetti, E. K. Wieduwilt and A. Genoni

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Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds

S. Pawlędzio, M. Malinska, F. Kleemiss, S. Grabowsky and K. Woźniak

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T-USPEX – a novel method for crystal structure prediction at finite temperatures

I. A. Kruglov, A. V. Yanilkin and A. R. Oganov

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Functional materials exploration through evolutionary searching and large-scale crystal structure prediction

G. M. Day, J. E. Campbell and C. Y. Cheng

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Design of metal–organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening

Y. Xu, J. Darby, J. Marrett, H. Titi, T. Friščić, A. Morris and M. Arhangelskis

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CCDCGAN: deep learning prediction of crystal structures

H. Zhang, T. Long, Y. Zhang, N. M. Fortunato, C. Shen and O. Gutfleisch

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Computational design and prediction of solid-state properties of metal–organic frameworks

M. Arhangelskis, Y. Xu, J. P. Darby, N. Novendra, J. M. Marrett, A. D. Katsenis, H. M. Titi, A. J. Morris, T. Friščić and A. Navrotsky

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Computational search for new high-T_c superconductors based on lanthanoid and actinoid hydrides at moderate pressures

A. G. Kvashnin, I. A. Kruglov, D. V. Semenok and A. R. Oganov

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3D electron diffraction on nanoparticles with a complex structure

M. Gemmi, E. Mugnaioli, R. Kaiukov, S. Toso, L. De Trizio and L. Manna

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Reliable structure determination of K-intercalated RuCl₃ nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova, T. Thersleff, E. Vinokurova, S. Avdoshenko and A. Isaeva

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3D-ΔPDF from electron diffraction data

E. M. Schmidt, Y. Krysiak, P. B. Klar, L. Palatinus, R. B. Neder and A. L. Goodwin

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Electron diffraction for the promotion of stable and green metal–organic frameworks

E. S. Grape, T. Hidalgo, P. Horcajada, I. A. Ibarra and A. K. Inge

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Crystal structure of the Al₇₈Mn_17.5Pt_4.5 phase as revealed by electron crystallography

L. Meshi, R. Tamari and B. Grushko

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Next-generation automation and remote-access crystallography

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Strength in numbers: exploiting the space between single-crystal oscillation and serial femtosecond crystallography

D. Axford, S. Horrell and R. L. Owen

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Towards high-throughput autonomous infrared spectromicroscopy

P. Zwart, L. Chen, M. Noack, S. Lee, P. Valdespino Castillo and H.-Y. Holman

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Strategy in the age of 360° sweeps

A. Förster, M. Müller and C. Schulze-Briese

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Exploring the mechanism of elastically flexible crystals by automatic analysis

A. J. Thompson, J. Price, K. Smith and J. Clegg

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Finding the optimal resolution cutoff with PAIREF

M. Malý, K. Diederichs, J. Stránský, K. Adámková, T. Skálová, J. Dohnálek and P. Kolenko

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Humanising science to reach a new audience

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Using social media to make crystallography accessible

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Using social media to share the wonders of crystallography – perspectives from a structural database

I. Gimondi, Y. Olatunji-Ojo, Z. Abdulali, A. Machado, S. Bryant and S. Ward

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Memes: a new avenue for spreading crystallographic knowledge for the next generation

S. Patel, M. Spasovski, A. Chan, D. Goodacre, T. Christopher, R. Rov, M. Smith, R. Silk and T. Söhnel

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The building blocks of battery technology: inspiring the next generation of battery researchers

E. H. Driscoll, R. Patchett, E. Hayward, P. Anderson, E. Kendrick and P. R. Slater

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Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group

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Le mieux est l'enemi du bon. Homology modelling with Phyre2 in a deep learning world

L. A. Kelley, H. R. Powell and M. J. E. Sternberg

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Prediction of the atomic structure of two-dimensional materials on substrates

A. B. Mazitov and A. R. Oganov

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Nucleating different coordination in a crystal under pressure: study of B1–B2 transition in NaCl by metadynamics

M. Badin and R. Martoňák

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Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk, K. M. Smith, M. R. Edwards, E. M. Cross, J. Batra, T. P. Soares da Costa, D. Aragão, C. F. Basler and J. K. Forwood

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Novel targets in old rogues: integrative structural biology approach for discovery of natural product inhibitors

M. Antil, S. Gupta, D. Verma, J. Mathur and V. Gupta

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The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life

S. L. Neville, J. Sjöhamn, J. A. Watts, H. MacDermott-Opeskin, S. J. Fairweather, K. Ganio, A. C. Hulyer, A. J. Hayes, A. P. McGrath, T. . R. Malcolm, M. R. Davies, N. Nomura, I. So, M. L. O'Mara, C. A. McDevitt and M. J. Maher

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Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors

J. Paxman, J. Vo, G. Martínez Ortiz, M. Totsika, A. Lo, L. Hor, S. Panjikar, M. Schembri and B. Heras

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Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides

K.-E. Chen, Q. Guo, T. A. Hill, Yi Cui, A. K. Kendall, N. Leneva, Z. Yang, D. P. Fairlie, H. Suga, L. P. Jackson, R. D. Teasdale, T. Passioura and B. M. Collins

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Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design

C. A. Smith, N. K. Stewart, M. Toth and S. B. Vakulenko

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Catching fire: inflammatory responses mediated by inflammasomes, caspases and gasdermins

Z. Liu, C. Wang, J. Yang and T. S. Xiao

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Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ

R. O. Martin, T. Qi, H. Zhang, F. Liu, M. King, C. Toth, E. Nogales and B. Staskawicz

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Structural mechanism of NAD⁺ cleavage by plant TIR domain

W. Song, D. Yu and J. Chai

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The structure of the marsupial γμ T-cell receptor defines a third T-cell lineage in vertebrates

K. A. Morrissey, M. Wegrecki, T. Praveena, V. L. Hansen, L. Bu, K. K. Sivaraman, S. Darko, D. C. Douek, J. Rossjohn, R. D. Miller and J. Le Nours

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Bacterial lipopolysaccharide recognition by surfactant protein D

A. K. Shrive, J. R. Littlejohn, H. M. Williams, W. Neale, S. Collister, D. Hood, S. Oscarson, J. Madsen, H. W. Clark and T. J. Greenhough

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Molecular basis underpinning metabolite-mediated T-cell immunity

W. Awad, G. Ler, J. Y. W. Mak, J. Le Nours, J. McCluskey, A. J. Corbett, D. P. Fairlie and J. Rossjohn

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Crystal structures of large-volume commercial pharmaceuticals

J. A. Kaduk, R. L. Hodge, N. C. Boaz, A. M. Gindhart and T. N. Blanton

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Structure determination from powder X-ray diffraction data augmented by complementary techniques

K. D. M. Harris

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Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy

L. S. Germann, M. Arhangelskis, R. S. Stein, R. E. Dinnebier and T. Friščić

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Mechanism elucidation of stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

H. Uekusa, A. Egami, H. Oyama and A. Sekine

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Structure determination of racemic trichlormethiazide from powder diffraction data

A. J. Dugarte-Dugarte, R. A. Toro, J. van de Streek, J. A. Henao, G. Diaz de Delgado and J. M. Delgado

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Difficult structures of organic molecules and how to solve them

M. Müller and D. Šišak Jung

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Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein–ligand complexes

T. Leduc, C. Jelsch and B. Guillot

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Using advanced X-ray and neutron diffraction techniques in single-molecule magnets research

J. Overgaard, E. Damgaard-Møller, L. Krause, I. Kibalin and E. A. Klahn

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Use of transferrable multipoles to extend the range of X-ray charge-density study to variable temperature and high pressure

K. Molčanov, V. Milašinović, A. Krawczuk, N. E. Bogdanov, B. Zahkarov, E. V. Boldyreva and C. Jelsch

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NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

E. K. Wieduwilt, R. Laplaza, G. Macetti, D. Arias-Olivares, F. Peccati, J. Contreras-García and A. Genoni

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Organic eutectics: characterization, microstructural evolution and properties

T. Pramanik, A. Anand, J. Sunil, A. Joseph, C. Narayana, S. Dutta and T. N. Guru Row

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Strength and nature of host–guest interactions in metal–organic frameworks from a quantum chemical perspective

M. Ernst and G. Gryn'ova

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Crystal engineering of ultramicroporous materials

M. J. Zaworotko

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The role of noncovalent interactions in the properties of porous compounds

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Direct observation of the xenon physisorption process in mesopores by combining in situ anomalous small-angle X-ray scattering and X-ray absorption spectroscopy

A. Hoell, E. Gericke, D. Wallacher, R. Wendt, G. Greco, M. Krumrey, S. Raoux and S. Mascotto

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Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C₂–CO₂ ternary mixture

S. Mukherjee and M. J. Zaworotko

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Gas adsorption and separation: tuning the channel electrostatics for CO₂

C. X. Bezuidenhout, J. Perego, S. Bracco and P. Sozzani

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Elucidation of CO₂ adsorption process in a bis-pyrazolate-based MOF through HR-PXRD

S. Terruzzi, R. Vismara, S. Galli and V. Colombo

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Uncovering hidden complexity in oxygen-deficient perovskites

M. Batuk, D. Vandemeulebroucke and J. Hadermann

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Understanding the thermal expansion in layered perovskite chalcogenides

J. M. Rondinelli

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Octahedral tilting in Prussian blue analogues

H. L. B. Boström, W. R. Brant and A. E. Phillips

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Evidence for pressure-induced 'morphotropic like' phase transition with concomitant octahedral tilting and emergence of a 're-entrant ferroelectric phase' in super-tetragonal phase of 0.5BiFeO₃–0.5PbTiO₃ solid solution system

P. Singh, C. Upadhyay, Z. Konôpková, H.-P. Liermann and D. Pandey

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In situ imaging of ferroelastic domain dynamics in CsPbBr₃ perovskite nanowires by nanofocused scanning X-ray diffraction

L. A. B. Marçal, E. Oksenberg, D. Dzhigaev, S. Hammarberg, A. Rothman, A. Björling, E. Unger, A. Mikkelsen, E. Joselevich and J. Wallentin

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Unravelling the mysterious intermediate state in Zr-rich PbZr_1−xTi_xO₃

N. Zhang, Z. An, M. Pasciak, H. Yokota, M. Glazer and Z.-G. Ye

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In situ study of noble metal atomic layer deposition processes using grazing-incidence small-angle X-ray scattering

J. Dendooven, E. Solano, J.-Y. Feng, R. K. Ramachandran, M. M. Minjauw, M. Van Daele, A. Coati, D. Hermida-Merino and C. Detavernier

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Symmetry-breaking in double gyroid block copolymer film

S. Jo, H. Park, T. Jun, K. Kim, H. Jung, S. Park, B. Lee, S. Lee and D. Y. Ryu

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Growth studies of thin films with total scattering in real time

M. Roelsgaard, A.-C. Dippel and B. B. Iversen

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Celebrating the 50th anniversary of the Protein Data Bank – prepublication peer review and validation of small-molecule ligands bound to proteins and nucleic acids

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Data scrutiny in IUCr journals

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Crystallographic review – perspectives from a chemical structural database

S. Ward, N. Johnson and M. Lightfoot

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How not to publish structural results

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Evolution of macromolecular model quality

D. Brzezinski, Z. Dauter, W. Minor and M. Jaskolski

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Online crystallography: automated, remote controlled protein-to-structure pipelines for drug design

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Automated data collection on the Swiss Light Source macromolecular crystallography beamlines

K. E. McAuley, C.-Y. Huang, J. Kaminski, N. A. Meier, E. Panepucci, M. E. Sharpe, K. M. L. Smith, L. F. S. Ae Vera and J. A. Wojdyla

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Fully automated data collection and remote access on macromolecular crystallography beamlines at the Photon Factory, Japan

Y. Yamada, A. Shinoda, N. Matsugaki, M. Hikita, M. Hiraki and T. Senda

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Millisecond time-resolved crystallography using film mixing and plunge cooling

M. J. McLeod, J. Clinger, D. Moreau, T. Holyoak and R. Thorne

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Automated ML-based sample centring for macromolecular X-ray crystallography with MXAimbot

I. Lindhé, Z. Matej, G. Lima, J. Nan, M. Egurian, A. Gonzales, E. Jagudin, O. Aurelius, J. Schurmann and J. Janneck

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xia2.multiplex: a multi-crystal data analysis pipeline

R. J. Gildea, J. Beilsten-Edmands, D. Axford, S. Horrell, R. L. Owen and G. Winter

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Phase transitions in hybrid layered halide perovskites – hydrogen bonding meets octahedral tilting

P. M. Woodward, N. P. Holzapfel, T. Liu, J. Race and A. Milder

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Complex A-site magnetism in quadruple perovskite materials

M. A. Patino, F. D. Romero, M. Goto, T. Saito, F. Orlandi, P. Manuel, A. Szabo, P. Attfield and Y. Shimakawa

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Temperature-dependant EXAFS analysis of structural disorder in the Co₃O₂BO₃ ludwigite using Monte Carlo methods and evolutionary algorithm

C. Galdino, D. Freitas, G. Azevedo, C. Medrano, E. Granado and R. Tartaglia

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Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In₂Ru₂O₇

A. Krajewska, T. Takayama, A. Yaresko, J. Nuss, A. Gibbs, S. Bette and H. Takagi

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Cation order and magnetic behaviour in mixed-metal bismuth scheelite Bi₃FeMo₂O₁₂

M. Saura-Múzquiz, B. Mullens, J. Liu, T. Vogt, H. Maynard-Casely, M. Avdeev and B. J. Kennedy

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Correlated disorder-to-order crossover in the local structure of K_xFe_2−ySe_2−zS_z superconductor

E. S. Bozin, R. J. Koch, P. Mangelis, H.-C. Lei, R. Neder, M. McDonnell, M. Feygenson, C. Petrovic and A. Lappas

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Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films

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Strategies for structure solution of small-molecule organics by 3D-ED using a small beam

E. Mugnaioli, I. Andrusenko, M. Gemmi, P. P. Das, A. S. Galanis and S. Nicolopoulos

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The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction

S. Plana-Ruiz, Y. Krysiak, J. Portillo, E. Alig, S. Estradé, F. Peiró and U. Kolb

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Refinement with multipolar scattering factors

B. Gruza, M. L. Chodkiewicz and P. M. Dominiak

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Improving data quality for 3D electron diffraction (3D-ED) by Gatan Image Filter

T. Yang, H. Xu and X. Zou

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3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles

G. Santiso-Quinones, E. Hovestreydt, A. E. Lanza and G. Steinfeld

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Flexible metal–organic frameworks for hydrogen isotope separation

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Novel composite platform: biomolecule incorporation for biocatalysis, separation and biopharmaceutical formulations

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Dynamic frameworks: the role of non-covalent interactions

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Synthesis and structural properties of isostructural Zn^II M₁₂L₈ poly-[n]-catenane using the 2,4,6-tris(4-pyridyl)benzene (TPB) ligand

J. Martí-Rujas, S. Torresi and A. Famulari

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Cocrystallization, high-pressure/low-temperature behaviour and vapochromism in a family of aurophilic copper–gold supramolecular networks

E. Priola, N. Curetti, D. Marabello, J. Andreo, A. Giordana, L. Operti, P. Benna and E. Diana

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Structural modifications occurring during the water sorption processes on a potential material for autonomous indoor humidity control

P. T. Kenfack, T. Y. S. Nchedoung, D. Fröhlich, E. Hastürk, F. Porcher and C. Janiak

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Atomic structures of Tsai-type icosahedral quasicrystals and approximants

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How to determine thermodynamically stable soft matter quasicrystals efficiently?

D. Ratliff, A. J. Archer, P. Subramanian and A. M. Rucklidge

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The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis

I. J. Buganski, R. Strzalka and J. Wolny

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Beyond Golay–Rudin–Shapiro

S. I. Ben-Abraham

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Molecular dynamics simulation of complex alloy structures

J. W. Yeh, K. Tomita, Y. Imanari and M. Uchida

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Atomic resolution holography for characterizing the local structure in quasicrystals

J. R. Stellhorn, S. Hosokawa, K. Kimura, K. Hayashi, N. Boudet, N. Blanc, G. Chahine and M. de Boissieu

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JANA2020 – magnetic option

V. Petříček, M. Henriques and M. Dušek

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Developments in FULLPROF for magnetic structure determination in superspace

J. Rodríguez-Carvajal

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MagStREXS: crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

P. J. Bereciartua, J. Rodríguez-Carvajal and S. Francoual

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Asphericity of magnetisation density and anisotropy in rare earth pyrochlores via polarized neutron diffraction and iterative entropy maximization

I. A. Kibalin and A. Gukasov

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Magnetic X-ray standing waves

M. Kamiński, H. Schulz-Ritter and M. Tolkiehn

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Global optimization of magnetic structure analysis by semidefinite relaxation method

R. Oishi-Tomiyasu, K. Tomiyasu and M. Hagihara

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Ptychography: how it has developed and where it might lead

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Collaborative software solutions and data standards for ptychographic imaging

J. Reinhardt, D. McReynolds, H. Krishnan, D. Shapiro, B. Enders, P. Jemian, D. Ching, J. Deng, T. Bicer, N. Schwarz, A. Barbour, W. Hu, D. Allan, D. Gavrilov and A. Hexemer

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Quantitative analysis of cementitious materials by X-ray ptychographic nanotomography

S. Shirani, A. Cuesta, A. G. De la Torre, J. C. da Silva, D. Karpov, A. Diaz, M. Holler, P. Trtik and M. A. G. Aranda

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Imaging of synapses in 3D with non-destructive synchrotron X-ray ptychography

C. Bosch, A. Diaz, A. Pacureanu, M. Holler, E. Müller and A. Schaefer

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Spectral X-ray ptychography for the investigation of technical catalysts

A. Kulow, S. Ould-Chick, R. Boudjehem, J.-L. Hazemann, T. Shoinkhorova, A. Dikhtiarenko, M. A. Alabdullah, J. Gascon, R. Sougrat and J. C. da Silva

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Coupled ptychography and tomography reconstruction of experimental data

M. Kahnt, J. Becher, D. Brückner, Y. Fam, T. L. Sheppard, T. Weissenberger, F. Wittwer, J.-D. Grunwaldt, W. Schwieger and C. G. Schroer

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Unsupervised knowledge discovery in 'big' materials data

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Predicting ground-state and metastable crystal structures using elemental and phonon mode descriptors

A. M. Tehrani, B. F. Grosso, R. Frey and N. A. Spaldin

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Beyond the constraints of chemistry: crystal structure discovery in particle simulation data

J. Dshemuchadse, P. F. Damasceno, C. L. Phillips, S. C. Glotzer and M. Engel

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Data-driven approaches on pair distribution function data: matrix factorization and clustering

S. Zhang, J. Gong, B. R. Jayan and A. J. H. McGaughey

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First-principles diffraction simulations as a tool to solve the nanodiffraction problem

H. Öztürk and I. C. Noyan

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Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database

M. R. Milovanović, J. M. Živković, D. B. Ninković, J. P. Blagojević Filipović, D. P. Vojislavljević-Vasilev, I. S. Veljković, I. M. Stanković, D. P. Malenov, V. B. Medaković, D. Z. . Veljković and S. D. Zarić

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Millisecond functional dynamics of RNA polymerases elucidated by Markov state models

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Co-crystallization of hepatitis C virus NS3/4A inhibitors and SARS-CoV-2 main protease using high-density acoustic droplet ejection (ADE)

B. Andi, D. F. Kreitler, D. Kumaran, A. S. Soares, J. Keereetaweep, J. Jakoncic, W. Shi, M. R. Fuchs, J. Shanklin and S. McSweeney

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Structural basis of mRNA cap modification by SARS-CoV-2: role of metal ions and implications for COVID-19 severity by emerging variants

Y. K. Gupta, T. Viswanathan, A. Misra, S.-H. Chan, S. Qi, S. Arya, N. Dai and L. Martinez-Sobrido

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Crystallographic fragment screening of SARS-CoV-2 drug discovery targets

D. Fearon, A. Douangamath, A. Powell, A. Dias, A. Aimon, J. Brandao-Neto, L. Dunnett, R. Skyner, T. Gorrie-Stone, W. Thompson and F. von Delft

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A structure-guided taxonomicbased approach to the design of broad-spectrum coronavirus protease inhibitors

A. D. Mesecar, S. E. St John, E. K. Lendy, B. J. Anson, M. E. Chapman and A. K. Ghosh

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Structure of SARS-CoV-2 papain-like protease PLpro reveals a framework for antiviral inhibitor design

V. Srinivasan, N. Werner, S. Falke, H. Brognaro, S. Günther, P. Y. A. Reinke, Atia-tul-Wahab, I. Choudhary, A. Meents and C. Betzel

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Motion of a membrane enzyme as seen by SANS

W. Javed, C. Ebel, C. Orelle, J.-M. Jault and A. Martel

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MD-SAXS: hybrid method of molecular dynamics simulations and small-angle X-ray scattering experiments

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Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex

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The dynamics and interactions of Scs proteins from Proteus mirabilis

A. Whitten, E. Furlong, H. Choudhury, F. Kurth, A. Duff and J. Martin

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Application of a lanthanide tag for evaluation of conformational states of a multidomain protein

T. Saio, H. Nakagawa, S. Hiramatsu, M. Asada, H. Kawamukai, T. Nakamura and K. Ishimori

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An objective metric to guide background correction and interpretation of small-angle X-ray scattering data

Y. Gao, T. R. Stachowski, E. H. Snell, T. D. Grant and A. R. Pearson

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Troublesome hydrates of alkaloids

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Kinetic retraction at the onset of concomitant crystallization

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'Particle informatics': evolving methods for understanding particle properties

A. G. P. Maloney, A. A. Moldovan and M. G. Read

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A novel physics-based ensemble modelling approach that utilizes crystal packing to predict aqueous thermodynamic solubility

R. M. Bhardwaj, R. S. Hong, N. Abraham, A. Mattei and A. Y. Sheikh

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The harvesting of small-molecule structure and dynamic data for macromolecular and catalytic usage

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Absolute configuration directly determined from 3D electron diffraction data

P. B. Klar, P. Brázda, Y. Krysiak, M. Klementová and L. Palatinus

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Modulation of halogen, chalcogen and pnictogen bonds by σ-hole tuning

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Benzothiadiazole-based luminescent stimuli-responsive materials: the role of '2S–2N' square synthon on their supramolecular arrangement and switchable behaviour

B. Gómez-Lor and M. Echeverri

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Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives

R. N. Costa, D. Choquesillo-Lazarte, E. Pidcock, S. L. Cuffini and L. Infantes

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Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl₄⁻ units into supramolecular anionic polymers

G. Resnati, A. Daolio, A. Pizzi, G. Terraneo, M. Ursini and A. Frontera

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Experimental and ab initio molecular dynamics study of hydrogen-bond systems in selected crystals

L. M. Malec, M. Z. Brela and K. M. Stadnicka

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Thermally actuating multifunctional molecular crystals

D. P. Karothu, R. Ferreira, L. Catalano, G. Dushaq, M. Rasras and P. Naumov

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Tailoring the TRIP effect of austenitic stainless steels with selective laser melting

E. Polatidis, C. Sofras, C. Jan, A. Arabi-Hashemi, C. Leinenbach and M. Strobl

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Phase transformation pathway in Ti-15Mo studied by in situ synchrotron X-ray diffraction

P. Zháňal, J. Šmilauerová, P. Harcuba, L. Horák and V. Holý

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Microsecond time-resolved X-ray diffraction for the fast determination of fatigue behaviour beyond one billion cycles

D. Vinci, V. Jacquemain, C. Cheuleu, V. Michel, O. Castelnau, V. Favier and N. Ranc

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Mechanisms of elastic–plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method

P. Kot, A. Baczmański, M. Wroński, S. Wroński, C. Scheffzük, G. Bokuchava and V. Sikolenko

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Texture and eco-piezoceramics

L. E. Fuentes-Cobas, J. R. Narváez-Monroy, A. Campos-Rodríguez, M. E. Montero-Cabrera, R. Domínguez-García, E. E. Villalobos-Portillo, L. Fuentes-Montero, B. Batista-Fierro, M. S. Luévano-Jáquez and L. Pardo

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Superhardness in boron carbide through nanostructuration

F. Igoa, S. Delacroix, Y. Song, Y. Le Godec, C. Coelho-Diogo, C. Gervais, G. Rousse and D. Portehault

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IInvestigating the nature of the magnetoelectric coupling in molecular (ND₄)₂[FeCl₅(D₂O)] via neutron scattering studies

W. Tian, R. S. Fishman, H. B. Cao, G. Sala, D. M. Pajerowski, V. O. Garlea, T. Hong, L. L. Daemen, Y. Q. Cheng and J. A. Fernandez-Baca

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Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe

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Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo₄O₇

J. H. Lohr, A. L. Larralde, J. Curiale, R. D. Sánchez, J. Campo, G. J. Cuello, D. Sheptyakov, L. Keller, M. Kenzelmann and G. Aurelio

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View outside the box: supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes

N. Penić, D. Pajić and M. Đaković

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Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo₄Se₈

P. Vir, K. Routledge, N. Cook, P. A. E. Murgatroyd, S. J. Ahmed, S. N. Savvin, J. B. Claridge and J. Alaria

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Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites

J. P. Bolletta, A. Maignan, C. Martin and R. E. Carbonio

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Evolutions in synchrotron-based integrated structural biology at SOLEIL

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Optimised high-energy data collection in protein crystallography with a CdTe-based detector

S. L. S. Storm, D. Axford and R. L. Owen

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The upgrade of ID29: a novel instrument for time-resolved serial crystallography experiments at the ESRF Extremely Brilliant Source

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Development of a high-pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ

A. Eich, K. Friese, M. Hölzle, Y. Su, T. Müller, V. Hutanu, M. K. B. Poli, R. Georgii, L. Beddrich, M. Meven and A. Grzechnik

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MetalJet X-ray source for time-resolved and in situ SAXS

J. Hållstedt, E. Espes and A. Adibhatla

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Holistically optimized laboratory XAS systems

W. Yun, S. Sechadri, I. Spink, R. Qiao and S. Lewis

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Quantitative electron ptychography for simultaneous light and heavy elements atom counting

E. Liberti, A. N. Moya, K. P. Treder, C. M. O'Leary, J. S. Kim, P. D. Nellist and A. I. Kirkland

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Structure determination of biomolecules by 3D electron diffraction

H. Xu and X. Zou

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QCBED-DFT: experimentally constrained density functional theory

D. Peng and P. N. H. Nakashima

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Precise lattice parameters through distortions refinement using circular harmonics

P. Brázda and L. Palatinus

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Direct imaging of metal additives on Au nanocube surface using 4D-STEM

W. Li, B. D. Esser, A. Yadav, A. M. Funston, S. D. Findlay, C. Zheng and J. Etheridge

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Real-space frequency analysis of electron diffuse scattering for lattice distortion determination in real crystals

J.-M. Zuo, Y.-T. Shao, H.-W. Hsiao, R. Yuan, Q. Yang and Y. Hu

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Structural basis of SARS-CoV-2 translational shutdown and programmed ribosomal frameshifting

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Home source for cryo-EM

D. Karia, A. Koh, Z. Hlavenkova, M. Malinsky, V. Dolezal, A. Yakushevska, L. Yu and A. Kotecha

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High-resolution structures of immature and chimeric flaviviruses reveal key features redefining viral architecture and maturation

J. Hardy, N. Newton, N. Modhiran, C. Scott, H. Venugopal, L. Vet, P. Young, R. Hall, J. Hobson-Peters, D. Watterson and F. Coulibaly

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Receptor-induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating

D. Hrebík, T. Füzik, M. Gondová, L. Šmerdová, A. Adamopoulos, O. Šedo, Z. Zdráhal and P. Plevka

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Structural snapshots of Mycobacterium tuberculosis enolase during the reverse reaction reveal dual mode of 2PG binding and its implication in enzyme catalysis

M. Ahmad, B. Jha, S. Bose, S. Tiwari, A. Dwivedy, D. Kar, R. Pal, R. Mariadasse, T. Parish, J. Jayekanthan, K. R. Vinothkumar and B. K. Biswal

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Adventures in heparan sulfate degradation

L. Wu, Z. Armstrong, C. de Boer, V. Lit, G. Ruijgrok, U. Barash, I. Boyango, N. Ilan, I. Vlodavsky, H. S. Overkleeft and G. J. Davies

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High-resolution structure and reaction cycle of fatty acid photodecarboxylase: anatomy of a crime scene

D. Sorigué, K. Hadjidemetriou, S. Blangy, G. Gotthard, P. Legrand, D. Nurizzo, A. Royant, C. Berthomieu, M. Weik, T. Domratcheva, K. Brettel, M. H. Vos, I. Schlichting, P. Müller, F. Beisson and P. Arnoux

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Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases

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Structural studies on a unique glucosamine kinase unveil a novel enzyme family

J. A. Manso, D. Nunes-Costa, S. Macedo-Ribeiro, N. Empadinhas and P. J. B. Pereira

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Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides

J. Ripoll-Rozada, M. Costa, J. A. Manso, A. Maranha, V. Miranda, A. Sequeira, M. R. Ventura, S. Macedo-Ribeiro, N. Empadinhas and P. J. Barbosa Pereira

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Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

K. Hadjidemetriou

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Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds and pnictogen bonds

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Mechanochemical cocrystal formation: insights into polymorph control

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Pervasive approximate symmetry in organic P1 structures

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The crystal structure of indomethacin polymorph δ solved by 3D electron diffraction

M. Lightowler, S. Li, X. Ou, X. Zou, M. Lu and H. Xu

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Analysis of the experimental parameters impacting non-photochemical laser-induced nucleation of glycine in water

N. Bosnjaković-Pavlović, B. Clair, A. Ikni, W. Li, S. Novaković, P. Gemeiner, P. Scouflaire and A. Spasojević-de Biré

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Photo-induced electron transfer in pyrene-(CH₂)₂-N,N′-dimethylaniline: time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs

K. Basuroy, J. J. Velazquez-Garcia, D. Storozhuk, R. Henning, D. J. Gosztola, S. T. Veedu and S. Techert

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Behind the curve: generating and analysing nets and tessellations on periodic minimal surfaces in their universal covering space

M. C. Pedersen, J. J. K. Kirkensgaard and S. T. Hyde

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Flat-branched semi-simplicial complexes: a versatile tool for aperiodic solids

P. Kalugin and A. Katz

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Coordinated colourings and their chromatic groups

A. K. M. Abila, E. C. Taganap and M. L. A. N. De las Peñas

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Advances in the application of magnetic and non-magnetic superspace-group symmetry

B. J. Campbell and H. T. Stokes

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Magnetic modes compatible with the symmetry of crystals

R. Przenioslo, P. Fabrykiewicz and I. Sosnowska

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Pair distribution function analysis in materials science

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Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials' properties

S. Rosenkranz, M. J. Krogstad and R. Osborn

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Extracting interface correlations from the pair distribution function of composite materials

H. S. Geddes, H. D. Hutchinson, A. R. Ha, N. P. Funnell and A. L. Goodwin

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Total scattering at grazing incidence to study real thin-film systems at variable temperature

A.-C. Dippel, O. Gutowski, M. Roelsgaard, B. B. Iversen, M. Sturm and M. von Zimmermann

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Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe

P. K. Hamilton, R. Baral, J. Christensen and B. Frandsen

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The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system

R. J. Koch, R. Sinclair, M. T. McDonnell, R. Yu, M. Abeykoon, M. G. Tucker, A. M. Tsvelik, S. J. L. Billinge, H. D. Zhou, W.-G. Yin and E. S. Bozin

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Magnetic phase diagram of α-RuCl₃

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Striping of orbital order with charge disorder in optimally doped manganites

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Formation and ordering of orbital molecules in AV₂O₄ spinels

A. J. Browne and J. P. Attfield

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Perovzalates: a family of perovskite-related oxalates

R. Clulow, A. J. Bradford, S. L. Lee and P. Lightfoot

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Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice

E. E. McCabe, E. A. S. Scott, A. T. Giddings, N. C. Hyatt, C. Greaves, E. M. Vagourdi, M. Johnsson, F. John and V. A. Cascos

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Intermartensitic transformation between modulated structures in Heusler Ni–Mn–Ga(–Fe) single crystals

O. Heczko, P. Veřtát, M. Klicpera, O. Fabelo and L. Straka

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Formate-mediated magnetic superexchange in the model hybrid perovskite [(CH₃)₂NH₂]Cu(HCOO)₃: applicability criteria for the GKA rules

R. Scatena, P. Macchi and R. D. Johnson

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The electric field of ATP-synthase

J.-N. Vigneau, P. Fahimi, M. Ebert, Y. Cheng and C. F. Matta

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Thermal stability of glass forming metal–organic frameworks: role of metal–ligand bonding

S. Sarkar, A. H. Mamakhel, M. Bondesgaard, H. Reardon, B. B. Iversen, H. Kasai and E. Nishibori

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Chemical bonding origin of the thermoelectric power factor in half-Heusler semiconductors

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Towards the measurement of bonding electron densities in nanostructured materials

P. N. H. Nakashima, X. Tan, D. Peng, A. N Mortazavi, L. Bourgeois and D. R. Clarke

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Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

M. Woińska, M. Chodkiewicz, S. Pawle¸dzio and K. Woźniak

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Molecular movies with X-ray photon correlation spectroscopy

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Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystals

J. Ihli, Y.-Y. Kim, M. Levenstein, Y. Ning, K. Wakonig, M. Holler, S. Armes, R. Harder, I. Robinson and F. Meldrum

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Cateretê: the coherent X-ray scattering beamline at the fourth-generation synchrotron facility SIRIUS

F. Meneau, A. R. Passos, P. R. A. F. Garcia, P. Vinaches, L. B. Manoel, T. A. Kalile, J. P. Zerba, G. L. M. P. Rodrigues, E. Miqueles, G. Baraldi, J. Polli, B. C. Meyer, S. A. L. Luiz and C. Polo

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Burning cups and donuts: what coherent X-rays can reveal about topological defects

D. Karpov, J. Llandro and E. Fohtung

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Coherent diffraction imaging at space-group forbidden reflections

G. Beutier, J. Eymery, M. Dupraz, M.-I. Richard, A. Wartelle, M. Verdier, M. de Boissieu, S. P. Collins, E. Bellec, V. Favre-Nicolin and S. Leake

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Machine learning approach to the phase problem in Bragg coherent diffraction imaging

L. Wu, S. Yoo, A. F. Suzana, T. A. Assefa, J. Diao, R. J. Harder, W. Cha and I. K. Robinson

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Structural biology of prokaryotic cell surfaces

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Order from disorder in the sarcomere: FATZ forms a fuzzy complex and phase-separated macromolecular condensates with α-actinin

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Deciphering the role of unique bacterial transcription-associated factor HelD

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Anomalous small-angle X-ray scattering on biological macromolecules at the P12 beamline of EMBL-Hamburg

A. Gruzinov, M. Schroer, C. Blanchet, K. Manalastas-Cantos, A. Kikhney, N. Hajizadeh, F. Wieland, F. Schulz, D. Franke, Cy Jeffries and D. Svergun

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An asymmetric structure of the filament is key to inducing flagellar curvature and enabling motility in the Leptospira spirochete

F. San Martin, K. H. Gibson, F. Trajtenberg, M. R. Brady, E. A. Wunder, M. Picardeau, A. Mechaly, A. I. Ko, C. V. Sindelar and A. Buschiazzo

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Structure of the 80S ribosome from Candida albicans revealed by integrative structural biology approach

Y. Zgadzay, O. Kolosova, A. Stetsenko, K. Usachev, S. Validov, A. Rogachev, A. Guskov and M. Yusupov

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Concurrent crystallization of multiple proteins in a single cell without interfering with each other's phase separation events

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Microfluidic tools reducing sample amount in serial crystallography with XFELs

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MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

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The crystallomics pipeline, a shotgun approach on native proteomes to (re)discover the unsuspected

S. Engilberge, O. Lemaire, M.-C. Mueller, F. Leonarski, C.-Y. Huang, T. Tomizaki, N. Matsugaki, A. Royant, V. Olieric, M. Wang and T. Wagner

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Protein crystallization assisted by the crystallophore

E. Girard, Z. Alsalman, A. Robin, S. Engilberge, A. Roux, F. Riobé and O. Maury

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Protein crystallisation in agarose gel, a cheap and versatile technique

J. A. Gavira, F. Artusio, A. Castellví and R. Pisano

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Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible metal–organic framework

P. P. Mazzeo, D. Balestri, C. Carraro, N. Demitri, P. Pelagatti and A. Bacchi

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Kinetic assembly of coordination networks creates flexible and functional materials

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In situ XRD and PDF investigation of battery fluoride materials MF₃·3H₂O (M = Fe, Cr) in controlled atmosphere: accessing new phases with controlled chemistry

M. Schreyer, G. Nénert, K. Forsberg and C. V. Colin

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Light- and temperature-induced linkage isomerism in a series of Ni^II, Cu^II and Co^III complexes in the solid state

S. E. Kutniewska, P. Borowski, K. Deresz, R. Kamiński, A. Krówczyński, W. Buchowicz, D. Schaniel and K. Jarzembska

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Studies of the functional characteristics of adaptive X-ray optical elements based on combination of longitudinal and transverse acoustic waves in wide frequency ranges

A. E. Blagov, A. V. Targonskiy, V. I. Akkuratov, Y. A. Eliovich, V. R. Kocharyan, A. G. Kulikov, A. E. Movsisyan, T. R. Muradyan, Y. V. Pisarevsky, A. Y. Seregin and M. V. Kovalchuk

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In situ control of photochromic properties with dual photoreactive soft crystal

A. Sekine, Y. Yamazaki, M. Tanaka and H. Uekusa

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The mathematics of absolutely continuous diffraction

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Mean field theory calculations to model single-crystal diffuse scattering

E. M. Schmidt, J. M. Bulled and A. L. Goodwin

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Kossel lines and X-ray localized conical modes

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Characterization of the correlated disorder in Ge₂Bi₄Te₇

M. Quintelier, S. Canossa, M. Hendrickx, R. Poppe and J. Hadermann

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Tuning of disordered local structure in Prussian Blue analogues

A. Simonov and Y. Kholina

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Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Y.-P. Zhang, I. Levin, V. Krayzman, M. Eremenko, W. Liu and M. G. Tucker

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Dimer physics in the frustrated Cairo pentagonal antiferromagnet Bi₂Fe₄O₉

K. Beauvois, V. Simonet, S. Petit, J. Robert, F. Bourdarot, M. Gospodinov, A. A. Mukhin, R. Ballou, V. Skumryev and E. Ressouche

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Characterizing the local charge density to determine complex magnetic correlations and vice versa

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Magnetic structure and interactions in 2D layered van der Waals semiconductors CrPS₄ and MnPSe₃ probed with neutron scattering

S. Calder, A. Haglund, Y. Liu, D. Pajerowski, H. Cao, T. Williams, A. Kolesnikov, V. Garlea and D. Mandrus

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Geometric frustration on the trillium lattice in a magnetic metal–organic framework

J. M. Bulled, J. A. M. Paddison, A. Wildes, E. Lhotel, B. Pato-Doldán, L. C. Gómez-Aguirre, P. J. Saines and A. L. Goodwin

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Investigating Kosterlitz–Thouless physics in the triangular lattice antiferromagnet TmMgGaO₄

B. A. Frandsen, Z. Dun, R. Baral and M. Mourigal

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Nanoscale distortions and ground-state selection in geometrically frustrated magnets

A. Lappas, B. A. Frandsen and E. S. Bozin

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Dynamic heterogeneity in transition metal oxide cathodes

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Operando characterization of battery anodes using mXRD and combined SAXS/WAXS

S. Lyonnard and S. Tardif

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Insight into the charging–discharging of magnetite electrodes: in situ XAS study

C. Nayak, N. Abharana, S. N. Jha and D. Bhattacharyya

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Powerful SAS techniques for operando analysis of battery materials

E. Härk, B. Kent, S. Risse, R. Müller, M. Ballauff and Y. Lu

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Redox oscillations in 18650-type lithium ion cell revealed by in operando Compton scattering imaging

K. Suzuki, S. Suzuki, Y. Otsuka, N. Tsuji, K. Jalkanen, J. Koskinen, K. Hoshi, A.-P. Honkanen, H. Hafiz, Y. Sakurai, M. Kanninen, S. Huotari, A. Bansil, H. Sakurai and B. Barbiellini

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Optimization of in situ 3D electron diffraction in an electrochemical liquid cell for crystal structure determination of energy materials

M. Hendrickx and J. Hadermann

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The colloidal structure of a regenerated cellulose fibre

U. Olsson, M. Gubitosi, S. Asaadi, H. Sixta, L. Gentile and C. Giannini

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Structure determination of nanocrystals

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Thermal disorder and mechanical anisotropy in nanocrystals

A. Leonardi, M. Leoni and M. Engel

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Interplay between size, morphology, microstructure defects and optoelectronic properties of CdSe nanocrystals

S. Neumann, M. Rudolph, C. Menter, A. S. Mahmoud, D. Segets and D. Rafaja

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Spinel ferrite nanoparticles in core–shell architecture for heat release

M. Sanna Angotzi, V. Mameli, C. Cara, A. Musinu, C. Sangregorio, D. Niznansky, H. L. Xin, J. Vejpravova and C. Cannas

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Monodisperse caesium lead bromide perovskite nanocrystals (NCs) CsPbBr₃ with bright and stable green photoluminescence for application in light emitting devices

N. Jarmouni, M. Tomaiuolo, F. Pineider and S. Benmokhtar

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X-ray powder diffraction and electron single-crystal diffraction – two techniques for structure analysis of nanocrystals

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In the age of electrons, do we still need powder diffraction?

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The long-time elusive structure of magadiite, solved by 3D electron diffraction and model building

Y. Krysiak, M. Maslyk, B. N. N. Silva, S. Plana-Ruiz, H. M. Moura, E. O. Munsignatti, V. S. Vaiss, U. Kolb, W. Tremel, L. Palatinus, A. A. Leitão, B. Marler and H. O. Pastore

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Structure and stability of δ-indomethacin

I. Andrusenko, E. Mugnaioli, M. Gemmi, A. E. Lanza, V. Hamilton, C. L. Hall, J. Potticary, S. R. Hall, A. M. Piras and Y. Zambito

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A novel high-pressure tin oxynitride Sn₂N₂O

P. Gollé-Leidreiter, L. Wiehl, S. Bhat, U. Kolb and R. Riedel

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Low-dose electron diffraction tomography (LD-EDT) in TEM: application on a hydrated Al arsenate mineral

E. Yörük, S. Kodjikian and H. Klein

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Using ancestral sequence reconstruction to create robust highly expressed proteins for crystallography

E. M. J. Gillam, R. E. S. Thomson, S. A. D'Cunha, K. L. Harris, G. Foley, M. Boden, A. G. Bart and E. E. Scott

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Protein cage directed nanoparticle superlattices

M. A. Kostiainen

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The bright side and the dark side of computational protein stabilization

M. Marek, K. Markova, A. Kunka, K. Chmelova, M. Havlasek, P. Babkova, S. M. Marques, M. Vasina, J. Iglesias Planas, R. Chaloupkova, D. Bednar, Z. Prokop and J. Damborsky

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Enzyme engineering by random mutagenesis: structural and functional studies of modified plant-type L-asparaginase (EcAIII)

J. I. Loch, A. Klonecka, K. Kądziołka, P. Bonarek, J. Barciszewski, K. Lewiński and M. Jaskolski

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Computational design of symmetric eight- and nine-bladed β-propellers

B. Mylemans and A. R. D. Voet

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Structural evidence for the bleaching caused by oxygen in rsCherry

T. Y. H. Bui, B. Moeyaert, L. Pecqueur, B. Srinivasu, A. Economou, M. Fontecave, P. Dedecker and L. Van Meervelt

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Semicoordination in Co^II single-ion magnets

I. Nemec, O. F. Fellner, L. Havlíček and R. Herchel

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Quantum crystallography of systems with agostic interactions

L. A. Malaspina and S. Grabowsky

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Field-dependent magnetic anisotropy in a single-ion magnet measured using polarized neutron powder diffraction

E. A. Klahn, A. M. Thiel, I. A. Kibalin, A. Gukasov and J. Overgaard

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Through-space intervalence charge transfer in a cobalt-based metal–organic framework: an experimental and theoretical study

A. Nath, S. Tanty, V. S. Reddy and S. Mandal

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Magnetism of 2D thiocyanates

M. J. Cliffe, M. Geers, L. Cañadillas Delgado and E. Bassey

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High-pressure studies of single-molecule magnets

A. M. Thiel, M. S. Norre and J. Overgaard

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Structure and charge monitoring of battery materials: long range versus short range in Prussian Blue analogues

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Diffraction and spectroscopy: characterising thin ferromagnetic films from the local scale to the long range… and beyond

I. Carlomagno, J. Drnec, R. Felici and C. Meneghini

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Combining X-ray absorption and diffraction to relate structure to the activity in catalysts for CO₂ valorization reactions

P. M. Abdala, M. A. Naeem, S. M. Kim, A. Tsoukalou, A. Fedorov and C. R. Müller

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XAS, IR and XRD analysis for structural characterization of rare minerals: new occurrence of demantoid garnets in Sa Spinarbedda mine (Sardinia, Italy)

N. Precisvalle, A. Martucci, C. Bonadiman, S. Pollastri and C. Stani

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LiFePO₄ and Li⁺ addition rate during synthesis: combining X-ray diffraction and spectroscopy techniques to determine average and local structure

M. Thiebaut, C. Billing, D. G. Billing and D. Naidoo

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Ultraviolet-assisted synthesis and structural characterization of Pd nanoparticles on a CeO₂ substrate

M. V. Kirichkov, V. A. Polyakov, A. A. Tereshchenko, V. V. Shapovalov, A. A. Guda and A. V. Soldatov

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Densely packed UV–visible light-responsive photocatalytic pairs in hexagonally arrayed silicate nanochannels for hydrogen production

J.-W. Chang, A.-C. Su, Y.-H. Lai and U-S. Jeng

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MOFs as hosts to analogues of complex magnetic phases

E. H. Wolpert, F.-X. Coudert and A. L. Goodwin

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NMR crystallography of 2D and 3D assemblies of functional molecules

M. Dračínský, G. Bastien, C. Santos-Hurtado, J. Michl and J. Kaleta

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From CO₂ to dimethyl ether: mesostructured acidic oxides for methanol dehydration to design bifunctional catalysts

F. Secci, C. Cara, E. Rombi, M. Sanna Angotzi, S. Lai, K. Skrodczky, N. Pinna, M. Mureddu and C. Cannas

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Accessing micro- and macroscopic pictures of gas adsorption by in situ powder diffraction

Y. Filinchuk, X. Li, I. Dovgaliuk and D. Chernyshov

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Parallel and serial reduction pathways in complex oxide lithium ion battery anodes

K. J. Griffith and K. R. Poeppelmeier

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Metal hydroborates as solid-state electrolytes

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Atomistic modelling as a complementary tool for diffraction studies

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Degradation mechanisms and thermal stability of of vacancy-free Na₂Fe[Fe(CN)₆]: the impact of water and guest cations

D. O. Ojwang, H. Boström and W. R. Brant

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Structure–properties correlations unlocked through exquisitely sensitive powder diffraction

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Picometre-level core–shell structure in Pd nanocrystals revealed by total scattering

K. Kato, K. Shigeta, R. Sato, M. Yamauchi and T. Teranishi

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The journey from disorder to order: transformation of ferrite magnets investigated in situ by combined Bragg and total scattering analysis

P. Shyam, H. Vijayan and M. Christensen

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Millisecond structural dynamics during the piezoelectric cycle of silk fibroin by synchrotron X-ray scattering and comparison with DFT calculation

C. J. Garvey, S. T. Mudie, D. Music, P. A. T. Olsson and V. Sencadas

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A high-throughput method for combinatorial screening of metal nanoparticles using X-ray pair distribution function analysis

S. Tao, S. Shiri, D. Kurtz, N. J. Cira, B. Hunter and S. J. L. Billinge

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Controlling crystallization pathways and kinetics in multiferroic Bi₂Fe₄O₉

A. Kirsch, N. Lefeld, M. Gogolin, S. Banerjee and K. M. O. Jensen

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Atomic pair distribution function analysis of goethite and/or hydroxyapatite functionalized cyclodextrin nanosponges

S. Tao, N. C. Randy, K. J. Mbadcam, J. F. Tendo and S. J. L. Billinge

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Approximate rotational symmetries in electron nanodiffraction from amorphous materials

S. Huang, C. Frances and P. M. Voyles

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Local structure analysis by pair distribution function obtained from a TEM

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Quantitative analysis of diffuse electron scattering in the lithium ion battery cathode material Li_1.2Ni_0.13Mn_0.54Co_0.13O₂

R. Poppe, D. Vandemeulebroucke, R. B. Neder and J. Hadermann

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High-throughput electron diffraction reveals a hidden novel metal–organic framework

M. Ge, Z. Huang and X. Zou

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Scanning nano-structure electron microscopy – hidden potential for evolving systems

Y. Rakita, J. L. Hart, P. P. Das, S. Nicolopoulos, S. Shahrezaei, S. N. Mathaudhu, M. L. Taheri and S. J. L. Billinge

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Information theory-based plane symmetry classifications: revealing pseudo-symmetries in the presence of noise

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Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase

G. Borgstahl, J. Azadmanesh, W. Lutz, K. Weiss and L. Coates

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Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL

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Modelling and refinement of hydrogens: new developments in the CCP4 suite

L. Catapano, R. A. Steiner and G. N. Murshudov

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Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0?

A. J. Edwards and R. O. Piltz

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An automated hydrogen orientation procedure for neutron protein crystallography

J. Bergmann, E. Oksanen and U. Ryde

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Amplifying hydrogen: neutron diffraction using dynamic nuclear polarization

D. A. Myles, J. Pierce, M. J. Cuneo, K. Herwig, F. Meilleur and J. Zhao

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Experimental studies of the details of electron-density distribution in a Z-DNA hexamer: new insights, new problems

M. Kubicki, K. Brzezinski, B. Guillot, M. Jaskolski and Z. Dauter

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Moving quantum crystallography from sub-atomic XRD to near-atomic 3D-ED

P. M. Dominiak, M. L. Chodkiewicz, B. Gruza, K. K. Jha, M. Kulik, P. Rybicka and A. Sypko

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Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid–enzyme interactions in the limbus region of Candida antarctica Lipase B

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Investigating the redox cycle of tryparedoxin at ultra-high resolution

M. Streit and H. Schindelin

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Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

M. Kulik, M. L. Chodkiewicz and P. M. Dominiak

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Functional crystalline materials based on macrocyclic nanochannels

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Variable adaptability of coordination polymers of cadmuim(II) to external mechanical stimuli

M. Đaković and M. Pisačić

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In situ photoswitching of spirorhodamine isomers in the solid state

J. Alday, M. M. Torino, L. Alvarez, M. G. Lagorio, C. H. Iriart and S. Suarez

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The pancake bonding of semiquinone radicals under variable pressure and temperature conditions

N. E. Bogdanov, V. Milašinović, B. Zakharov, E. V. Boldyreva and K. Molčanov

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Structural chemistry of azulenes

N. Gerasimchuk and M. Barybin

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Understanding the role of non-covalent interactions in acridine with different acids of salt molecules

S. Suresh, S. Kandasamy and K. Poomani

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Investigating the modulated structures in the La(Nb,W)O_4+d family of oxide ion conductors

S. J. Skinner, C. Li and S. Pramana

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Revealing pinning and solitonic transport of sliding charge-density waves by coherent and nano-XRD

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Polytelluride anions in deficient RETe_2−δ structures – superstructures and bonding analysis

H. Poddig, K. Finzel and T. Doert

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Hysteretic structural changes within five-layered modulated 10M martensites of Ni–Mn–Ga(–Fe)

P. Veřtát, L. Straka, H. Seiner, A. Sozinov, M. Klicpera, O. Fabelo and O. Heczko

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The interplay of framework instability and electron–phonon coupling in a CDW system, the monophosphate tungsten bronze family

A. Minelli, E. Duverger-Nedellec, A. Pautrat, O. Pérez, M. Mihalkovic, M. De Boissieu, A. Bosak and A. Goodwin

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Ba₁₀Y₆Ti₄O₂₇, an aperiodic oxide with an unusually low thermal conductivity

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Complex magnetic structures in frustrated A-site manganites

E. Solana-Madruga

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High-pressure effects in molecular magnetic materials with cyanide bridges

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Crystal and magnetic structures of the high-pressure RMnMnTaO₆ (R = rare earth) double (double) perovskites

K. Ji, G. Moyo and J. P. Attfield

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Pb₂NiOsO₆: antiferromagnetic order breaks inversion symmetry in high-pressure perovskite

E. E. McCabe, H. L. Feng, C.-J. Kang, P. Manuel, F. Orlandi, Y. Su, J. Chen, Y. Tsujimoto, J. Hadermann, G. Kotliar, K. Yamaura and M. Greenblatt

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High-pressure diffraction on single crystals with hot neutrons at MLZ

M. Meven, A. Grzechnik, V. Hutanu, K. Friese, A. Eich and G. Roth

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Magnetic phase diagram of the high-temperature spiral magnet YBaCuFeO₅

J. Lyu, T. Shang, M. Morin, M. T. Fernández-Díaz and M. Medarde

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Incoporation of amino acids into inorganic crystalline hosts: from biomineralization to bio-inspired band-gap engineering

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The role of intramineral proteins involved in the biomineralization of calcium carbonate in eggshell formation. Implications for the dinosaurs' extinction

A. Moreno and N. R. Elejalde-Cadena

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Crystal texture of mineral self-organized structures from soda lake water and their implication for early Earth and prebiotic chemistry

M. Getenet and J. M. García-Ruiz

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Structure and properties of coralline red alga: from helical configuration to alternating layers

N. Bianco-Stein, I. Polishchuk, P. Zaslansky, A. Katsman and B. Pokroy

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Non-destructive 3D orientational mapping of bone using diffractive X-ray tomography

F. K. Mürer, S. Sanchez, K. Olstad, M. Di Michiel, B. Chattopadhyay and D. W. Breiby

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Heterogenization of molecular catalysts: C–H activation and dehydrogenation

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Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy

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XAS and XRD analysis of active Pt and Pd sites in metal–organic framework UiO-67

A. Skorynina, A. Bugaev, K. Lomachenko, A. Guda, A. Lazzarini, U. Olsbye, K. P. Lillerud and A. Soldatov

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Structural dynamics of nanoalloy catalysts for fuel cells by in situ total X-ray scattering

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The hopeful journey towards successful tailoring of water (in)soluble cobalt analogues as potential water splitting catalysts

O. T. Alexander, R. Alberto and A. Roodt

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Structural and bandgap modification of KLaTiO₄ hydrogen evolution catalyst

J. B. Li, B. J. Kennedy, C. D. Ling and T. Maschmeyer

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Following structure evolution of SrFeO_x in redox reactions using in situ 3D electron diffraction

M. Batuk, D. Vandemeulebroucke and J. Hadermann

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Time-resolved TEM beyond fast detectors

D. J. Flannigan, J. Chen, W. Curtis, D. X. Du, P. E. Engen, E. J. VandenBussche and Y. Zhang

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Time-resolved X-ray diffraction studies of prospective crystalline materials under dynamic ultrasonic loads

I. A. Eliovich, A. V. Targonskiy, A. E. Blagov, Y. V. Pisarevsky, V. I. Akkuratov, A. I. Protsenko and M. V. Kovalchuk

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Discovering and transforming precipitate phases in aluminium alloys using in situ transmission electron microscopy

L. Bourgeois, Z. Zhang, Y. Zhang, X. Tan, Y. Chen, M. Weyland, P. N. H. Nakashima and N. V. Medhekar

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Elucidation of linker motion in metal–organic frameworks by three-dimensional electron diffraction

L. Samperisi, A. Jaworski, G. Kaur, K. P. Lillerud, X. Zou and Z. Huang

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Perceiving zeolite self-assembly within the natural tiling model

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Combinatorial aspects of Löwenstein's rule

J.-G. Eon and M. Moreira de Oliveira Jr

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Layer groups associated with three-way three-fold isonemal fabrics

K. B. Liza and M. L. A. N. De Las Peñas

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A unique and continuous code of all periodic crystals

O. Anosova, D. Widdowson and V. Kurlin

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Synthesis of magnetically frustrated oxides with double perovskite structure

A. Smerechuk, R. Morrow, S. Wurmehl and O. Sidletskiy

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Crystal structure of the first orphan GPCR

Xi Lin and F. Xu

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From integrative structural biology to cell biology

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Crystal and cryo-EM structures provide insight into how pro-neurodegenerative SARM1 is activated and cleaves NAD⁺

T. Ve, W. Gu, J. D. Nanson, Y. Shi, K. Cunnea, P. S. Kerry, T. Bosanac, R. O. Hughes and B. Kobe

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Structural studies of cysteine synthase complex obtained from Klebsiella pneumoniae

S. Semwal, D. Mody, V. Gupta and J. Bouckaert

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Crystal structure of a complex between the electron-transfer partners arsenite oxidase and cytochrome c552, from the arsenite respiring bacterium Rhizobium sp. NT-26

N. Poddar, J. M. Santini and M. J. Maher

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Structural evidence for active site complementation and diverse oligomerization in two bacterial α-L-fucosidases from the same organism

J. Dohnálek, T. Koval'ová, T. Koval', J. Stránský, P. Kolenko, J. Dušková, P. Vodičková, V. Spiwok, E. Benešová and P. Lipovová

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Can molecular flexibility control crystallization?

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Molecular, solid-state and surface structures of the conformational polymorphic forms of ritonavir in relation to their physicochemical properties

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Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure

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Controlling polymorphism of pharmaceutical cocrystals via polymer-assisted cocrystallization in continuous processes

A. M. Gołkowska, M. M. Kozakiewicz and K. P. Nartowski

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Crystallization of anionic small molecules with the help of a cation screen

E. Slyshkina, J. Parris and B. Spingler

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The future of co-crystallisation: a new workflow based on AI predictions, the Crystal16 platform and electron diffraction

C. Guguta, D. D. P. W. Stam, A. E. Lanza, G. Santiso-Quinones, G. Steinfeld, D. Ungur, C. Iordache and M. Pop

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Ba₃NbFe₃Si₂O₁₄: a model system to study magnetic chirality

L. Chaix, R. Ballou and V. Simonet

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Peculiar commensurate spin-density wave in CeAuSb₂ under uniaxial stress

F. Orlandi, R. Waite, D. Sokolov, R. A. Ribeiro, P. C. Canfield, P. Manuel, D. D. Khalyavin, C. W. Hicks and S. M. Hayden

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Absolute sign of the Dzyaloshinskii–Moriya interaction in weak ferromagnets disclosed by polarized neutron diffraction

H. F. Thoma, V. Hutanu, G. Roth and M. Angst

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Resonant X-ray scattering of magnetic anisotropy and orbital ordering in Ca₂RuO₄

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Low-temperature magnetic state of Ho₇Rh₃ studied by neutron diffraction and AC magnetic susceptibility

A. A. Vaulin, A. F. Prekul, T. Tsutaoka, N. V. Baranov and A. F. Gubkin

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Tellurides with monovalent Ga and In – from chains to networks

T. Lindemann, A. Isaeva and O. Oeckler

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Elucidation and quantification of the factors underlying bond-length variation in inorganic solids for the design of non-oxide materials with superior functional properties

O. C. Gagné, F. C. Hawthorne and R. M. Hazen

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Synthesis and investigation of the 4H and newly discovered 6H perovskite polymorphs of BaRhO₃ between 7 and 22 GPa

S. D. A. Injac, Y. Xu, F. D. Romero and Y. Shimakawa

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Enhancing the chemical flexibility of hybrid perovskites by introducing divalent ligands

P. J. Saines, L. G. Burley, J. Beecham-Lonsdale, A. K. Srivastava and I. E. Collings

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Temperature-dependent structural studies of incommensurately modulated Rb₂ZnCl₄

S. R. Kotla, A. M. Schaller, T. Rekis, S. Ramakrishnan, J.-K. Bao, L. Noohinejad, S. van Smaalen, G. de Laitre and M. de Boissieu

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Unveiling the structural and electronic interplay in 3d and 4f/5d compounds at high pressure

V. Monteseguro, J. A. Sans, V. Cuartero, J. Ruiz-Fuertes, C. Popescu and F. Rodríguez

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Phase transition lowering and melting in dynamically compressed silicon and germanium at the LCLS

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A new internally heated diamond anvil cell system for time-resolved optical and X-ray measurements

Y. Mijiti, M. Perrri, J. Coquet, L. Nataf, M. Minicucci, A. Trapananti, T. Irifune, F. Baudelet and A. Di Cicco

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EMA beamline status and its XRD prospects

G. A. Calligaris, M. A. S. Eleotério, J. C. Corsaletti Filho, H. H. V. L. Campos, J. A. V. Mendonça, C. Doro, A. D. Grockowiak, U. F. Kaneko, R. D. dos Reis and N. M. Souza-Neto

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Fast EXAFS measurement in piezo-driven single-crystal monochromatization scheme

A. I. Protsenko, A. E. Blagov, A. V. Targonsky, I. A. Eliovich, A. V. Rogachev, S. N. Yakunin and M. V. Kovalchuk

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Unveiling the structural behaviour under pressure of filled M_0.5Co₄Sb₁₂ (M = K, Sr, La, Ce and Yb) thermoelectric skutterudites

J. E. Figueiredo Soares Rodrigues, J. Gainza, F. Serrano-Sánchez, M. Ferrer, C. Popescu and J. Alonso

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Towards higher densities of matter: ultra-high pre-compression in shock dynamic experiments

A. P. Dwivedi, S. Petitgirard, K. Appel, E. Brambrink, Z. Konopková, M. Millot, T. Preston, A. Ravasio, C. Strohm, U. Zastrau and V. Cerantola

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What does the structure of liquid mean?

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Hyper-ordered structures and glass-forming abilities of Pd-based metallic glasses

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Introducing the pair-angle distribution function: many-atom statistics of crystals and disordered materials

A. V. Martin, J. Binns, P. Adams, T. L. Greaves and C. Darmanin

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Group 13 precursor structures and their effect on oxide nanocrystal formation

I. G. Nielsen, S. Sommer and B. B. Iversen

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Extracting local symmetry of liquid metals from extended X-ray absorption fine structure using deep neural networks

F. Iesari, H. Setoyama and T. Okajima

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Disorder and dynamics of free and caged molecules in crystals

G. Cai, F. Demmel, R. Dixey, B. E. Meijer, S. Yuan, H. C. Walker and A. E. Phillips

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Investigating disorder in A₂B₂O₇ ceramics for waste encapsulation using NMR crystallography

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Structure determination of amorphous molecular solids by NMR crystallography

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Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography

K. J. Griffith and K. R. Poeppelmeier

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NMR crystallography with micro-ED

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NMR-assisted crystallography: imaging active-site chemistry with protons

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NMR-assisted structure determination of coordination polymers

B. Thomas, B. S. Chang, M. Thuo and A. Rossini

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A strategy for determining the atomic resolution structure of micro/nanocrystalline composite solids

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A new NMR crystallographic protocol based on quadrupolar nuclei

A. A. Peach, K. Levin, C. Fleischer, S. T. Holmes and R. Schurko

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Predicting experimental phasing success for data triaging

M. Vollmar, I. Sikharulidze and G. Evans

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Deep learning entering the post-protein structure prediction era: new horizons for structural biology

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How machine learning can supplement traditional quality indicators – and the human eye: a case study

K. Nolte, Y. Gao, S. Stäb, P. Kollmannsberger and A. Thorn

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Learning structure–energy relationships for the prediction of molecular crystal structures

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New generalized crystallographic descriptors for structural machine learning

R. Zhang, S. Seth and J. Cumby

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Analysis of pre-edge XANES spectra of Fe:SiO₄ system by using machine learning methods

D. Pashkov, A. A. Guda, S. A. Guda and A. V. Soldatov

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Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization

I. Moraes, P. J. Judge, J. F. Bada Juarez, D. Axford, T. Kwan and A. Watts

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An ER translocon for multi-pass membrane protein biogenesis

P. T. McGilvray, S. A. Anghel, A. Sundaram, F. Zhong, M. J. Trnka, J. R. Fuller, H. Hu, A. L. Burlingame and R. J. Keenan

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To eat or not to eat: cryo-EM structure of melanocortin receptor 4 reveals mechanism of a 'hunger switch' initiating satiety signalling

O. Degtjarik, H. Israeli, L. F. Chan, D. Ben-Zvi, M. Y. Niv, P. J. McCormick and M. Shalev-Benami

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Unravelling the molecular architecture of the Commander assembly

M. D. Healy, J. Sacharz, T. Croll, D. A. Stroud and B. M. Collins

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Two-component pore formation by the novel CDCL proteins ALY short and ALY long from Elizabethkingia anophelis

B. A. Johnstone, S. L. Lawrence, C. J. Morton, J. C. Evans, M. P. Christie, R. K. Tweten and M. W. Parker

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Mechanistic insights into the synergistic activation ofthe RXR–PXR heterodimer by endocrinedisruptor mixtures

V. Delfosse, T. Huet, D. Harrus, M. Granell, M. Bourguet, C. Gardia-Parège, B. Chiavarina, M. Grimaldi, S. Le Mével, P. Blanc, D. Huang, J. Gruszczyk, B. Demeneix, S. Cianférani, J.-B. Fini, P. Balaguer and W. Bourguet

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Characterising food materials and the case for extended q scattering

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'Slow operando' measurements by laboratory small-angle X-ray scattering

M. Ohnuma, S. Kuramoto and I. Kaneda

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Breaking bad: towards certifiable additively manufactured alloys using post-build heat treatment

F. Zhang, C. E. Campbell, M. R. Stoudt, L. E. Levine, A. J. Allen, E. A. Lass and G. Lindwall

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Time evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer

T. Košutová, D. Nikitin, P. Pleskunov, R. Tafiichuk, A. Choukourov and M. Dopita

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XRD, USAXS, SAXS and WAXS investigations of ferroelectric PZN-4.5PT nanoparticle thin films on APS sychrotron beamlines

R. Ndioukane, M. Touré, A. K. Diallo, N. C. Y. Fall, D. Kobor, T. A. Dobbins, J. Illavsky and L. Lebrun

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The nSoft Autonomous Formulation Laboratory: SANS/SAXS/WAXS liquid handling for industrial formulation discovery

P. A. Beaucage and T. B. Martin

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In situ study of chemical synthesis using high-energy X-ray diffraction on beamline I12 (Diamond Light Source)

O. V. Magdysyuk, T. Connolley, R. Atwood and S. Michalik

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The solid-state chemistry of rhodium(I) pincer complexes under extreme conditions

A. Longcake, J. P. Tidey, M. S. Senn and A. B. Chaplin

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Insight into the structural variations of fergusonite-type structures: combined experimental and computational studies

B. G. Mullens, M. Avdeev, H. E. A. Brand, S. Mondal, G. Vaitheeswaran and B. J. Kennedy

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Growth and spectroscopic studies of Na₂W₂O₇ crystals doped with Ce⁺⁴ and Cr⁺³ ions, promising scintillation detectors of elementary particles

V. D. Grigorieva, M. I. Rakhmanova and A. A. Ryadun

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Correlation between structural studies and third-order NLO properties of three new semi-organic compounds

R. Benali-Cherif, R. Takouachet, E.-E. Bendeif and N. Benali-Cherif

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Structural, magnetic and optical properties study of tellurium-based Sr_3−xPb_xFe₂TeO₉ (0 ≤ x ≤ 2.25) double perovskites

A. El Hachmi, B. Manoun, M. Sajieddine and P. Lazor

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SpecSwap-RMC: a generalized RMC approach to structure, combining scattering and spectroscopic data

L. G. M. Pettersson

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Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data

M. W. Terban, L. Grunenberg, A. M. Pütz, S. Bette, G. Savasci, R. E. Dinnebier and B. V. Lotsch

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Order–disorder transitions in battery electrodes studied by operando X-ray scattering

D. B. Ravnsbæk, C. K. Christensen, C. L. Jakobsen and M. A. Karlsen

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Insight into the structure of SiO₂-supported Ni–Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering

N. K. Zimmerli, P. M. Abdala and C. R. Mueller

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Tuneable local structure in thermoelectric crystals

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Structure of complex aluminosilicate oxide glasses: the role of zinc intermediate element

A. Bernasconi, M. Dapiaggi, D. T. Bowron, G. Agostini and A. Pavese

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Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandt masterpiece The Night Watch in the Rijksmuseum

K. Keune, V. Gonzalez, A. van Loon, F. Broers, N. De Keyser, P. Noble, F. Vanmeert, S. de Meyer, K. Janssens and Operation Night Watch Team

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XRPD as a tool for the study of pigment–binder interactions: from metal formates to long-chain carboxylates

S. Švarcová, E. Kočí, P. Bezdička, S. Garrappa, J. Plocek, R. Barranikov and L. Kobera

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Effects of soft tissue on the crystallographic changes to bone mineral upon heating

H. L. Cross and C. E. Greenwood

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A multidisciplinary study unveils the nature of a Roman ink of the 1st century AD

C. Stani, L. Gigli, S. Pollastri, M. Sibilia, A. Migliori, F. D'Amico, C. Schmid, S. Licen, M. Crosera, G. Adami, P. Barbieri, J. R. Plaisier, G. Aquilanti, L. Vaccari, S. Buson and F. Gonzato

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A new tool for ancient artefact conservation studies: electron diffraction tomography to study blue corrosion product in Chinese bronze sample

P. P. Das, E. Mugnaioli, Q. Wang, S. Nicolopoulos and M. Gemmi

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Tracing electron-density changes in langbeinite under pressure

R. Gajda, D. Zhang, J. Parafiniuk, P. Dera and K. Woźniak

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Experimental electron density distribution and QTAIM topological analysis for the perovskite mineral sulfohalite, Na₆(SO₄)₂FCl

A. Wróbel, R. Gajda and K. Woźniak

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Direct observation of pressure-induced charge-density redistribution at ions in zeolite, hsianghualite

M. Stachowicz, R. Gajda and K. Woźniak

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Structural studies of titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste

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Crystal and magnetic structures and dielectric phase transition of the novel organic–inorganic hybrid halometallate compound (quinuclidine)[FeCl₄]

P. González-Izquierdo, O. Fabelo, I. de Pedro del Valle, M. T. Fernández-Díaz, L. Canadillas-Delgado, G. Beobide and M. Sánchez Andújar

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The ultra-low emittance synchrotron storage rings: a new paradigm for matter characterization

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Ultrafast structural changes in matter induced by intense X-ray free-electron laser pulses

I. Inoue, Y. Inubushi, T. Osaka, J. Yamada, T. Hara, E. Nishibori and M. Yabashi

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Pink-beam serial femtosecond crystallography for accurate structure factor determination at an X-ray free-electron laser

K. Nass, C. Bacellar, C. Cirelli, F. Dworkowski, Y. Gevorkov, D. James, P. J. M. Johnson, D. Kekilli, G. Knopp, I. Martiel, D. Ozerov, A. Tolstikova, L. Vera, T. Weinert, O. Yefanov, J. Standfuss, S. Reiche and C. J. Milne

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Towards a structural biology at organism-relevant temperature and chemical conditions

J. R. Helliwell

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Ultrafast dynamic diffraction wavefronts in strained Si imagined with tele-ptychography

A. Rodriguez-Fernandez, A. Diaz, A. H. S. Iyer, M. Verezhak, K. Wakonig, M. H. Colliander and D. Carbone

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Advances with EIGER2 (CdTe) detectors for synchrotron and laboratory

S. Brandstetter and M. Burian

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Non-canonical DNA structures and their interactions with small-molecule ligands

L. A. Yatsunyk, L. Y. Lin, D. Beseiso, D. A. Jordan, B. M. Powell and S. McCarthy

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Structural properties of alien DNA, an alternative genetic system

M. M. Georgiadis, S. Hoshika and S. A. Benner

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APE1 exonuclease distinguishes various DNA substrates by an induced space-filling mechanism

T.-C. Liu, C.-T. Lin, K.-C. Chang, K.-W. Guo, S. Wang, J.-W. Chu and Y.-Y. Hsiao

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Structural characterization of clinically reported missense mutations identified in BRCA1

N. Mishra, S. Dubey and A. K. Varma

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Solid–solid phase transition in adenine riboswitch crystals driven by large conformational changes induced by ligand

J. R. Stagno, S. Ramakrishnan, W. F. Heinz, V. Magidson, X. Zuo and Y.-X. Wang

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Molecular mechanism of self-antigen recognition by the ligand-binding domain of B cell inhibitory co-receptor CD72

N. Numoto, K. Hirata, C. Akatsu, T. Tsubata and N. Ito

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IRRMC (https://proteindiffraction.org): impact on quality of structures in PDB

M. Grabowski, M. Cymborowski, D. Cooper and W. Minor

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A gold standard for the archiving of macromolecular diffraction data

H. J. Bernstein, A. Förster, A. S. Brewster and G. Winter

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Data evaluation on the fly: Auto-Rickshaw on the MX beamlines of the Australian Synchrotron

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Rapid response to biomedical challenges and threats

W. Minor, M. Jaskolski, A. Wlodawer, Z. Dauter, J. Macnar, D. Brzezinski, D. Cooper, M. Kowiel, M. Gilski, I. Shabalin, M. Grabowski and B. Rupp

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Development of an on-the-fly data processing with information lossless compression for CITIUS detectors at SPring-8

T. N. Hiraki, T. Abe, M. Yamaga, T. Sugimoto, K. Ozaki, Y. Honjo, Y. Joti and T. Hatsui

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Experimental measures of the orientation dependence of the B1–B2 transformation in shock-compressed MgO

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Simultaneous imaging and diffraction of phase transitions at intermediate compression rates

R. J. Husband, Z. Jenei, J. Hagemann, E. F. O'Bannon, W. J. Evans, A. Schropp, K. Glazyrin and H.-P. Liermann

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Phase changes in dynamically compressed water

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Investigations of the high-pressure high-temperature behaviour of Au using laser-driven dynamic compression

A. L. Coleman, R. F. Smith, T. Lockard, D. C. Swift and J. M. McNaney

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Mineral inclusions as models to characterize deviatoric stress in single crystals

M. Morana, R. J. Angel, A. Girani, M. Murri, F. Alabarse and M. Alvaro

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High-pressure low-temperature phase transitions and structural development in quasi-two-dimensional transition metal oxychlorides

A. M. Schaller, M. Bykov, E. Bykova, K. Glazyrin and S. van Smaalen

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Fingerprinting natural ultramarine in 15th–17th century Netherlandish paintings

K. H. Janssens, S. De Meyer, S. Legrand, F. Vanmeert, V. Büchen, A. van Loon and K. Keune

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The variety of calcium-bearing efflorescence phases – an explanation by crystal chemistry

S. Bette, G. Eggert and R. E. Dinnebier

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Why is heptagonal symmetry so rare in art and architecture?

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Crystallography versus human masterpiece: Li₂₀Mg₆Cu₁₃Al₄₂, Mg₉Ni₆Ga₁₄ and Mg₃Ni₂Ga structures versus ivory puzzle balls

G. Dmytriv, N. Pavlyuk, V. Pavlyuk and H. Ehrenberg

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Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter's graphic art

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Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory

E. Kočí, P. Bezdička, S. Garrappa, D. Hradil, J. Hradilová and M. Pech

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Designing composite spin chain structures built up of dimeric and trimeric polyhedral units: the oxides A_1+y[(Mn_1−xCo_x)_1−z⋄_z]O₃ (A = Ca, Sr; x = 3/8)

O. Pérez, V. Caignaert, B. Raveau, V. Hardy, N. Sakly and M. M. Seikh

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Diffraction enhancement of symmetry and modular structures

A. Umayahara, B. Souvignier and M. Nespolo

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Polytypism in cronstedtite: how various stacking sequences of layers affect diffraction patterns

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Binary beryllium pnictides: ordered and disordered colouring variants of the diamond structure

A. Feige, M. Michak, M. Grauer, D. Günther, L. Staab, C. Benndorf and O. Oeckler

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Phase separations and nematicity of transition metal impurities

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Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal

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Unconventional states and topological defects in Fe-langasite

M. V. Mostovoy and E. O. Barts

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Magnetic excitations and structure of the topological semimetal YbMnSb₂

S. M. Tobin, J.-R. Soh, H. Su, B. Ouladdiaf, A. Piovano, Y.-F. Guo, D. Prabhakaran and A. T. Boothroyd

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Occupancy disorder and magnetism in tetradymite-based topological insulators

L. C. Folkers and A. Isaeva

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Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures

S. Aksenov, N. Kabanova, N. Chukanov, V. Blatov and S. Krivovichev

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Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives

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Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays

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Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds

P. Łaski, J. Drapała, R. Kamiński, K. Durka and K. N. Jarzembska

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Electronic structure of (MePh₃P)₂[Ni^II(bdtCl₂)₂]·(CH₃)₂SO and (MePh₃P)[Ni^III(bdtCl₂)₂] (bdtCl₂ is 3,6-dichlorobenzene-1,2-dithiolate)

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Unusual C=O⋯C=O carbonyl interactions in co-crystals of urea and dicarboxylic acids

A. M. Krawczuk and M. Mitoraj

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Testing various variants of Hirshfeld atom-like refinement

M. Chodkiewicz, M. Woińska, S. Pawlędzio, L. Patrikeev and K. Woźniak

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Using sound pulses to solve the crystal harvesting bottleneck

Y. N. Samara, H. M. Brennan, L. McCarthy, M. T. Bollard, D. Laspina, J. M. Wlodek, S. L. Campos, R. Natarajan, K. Gofron, S. McSweeney, A. S. Soares and L. Leroy

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High-throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening

I. Moraes, D. Axford, A. Butryn, P. Aller, T. Kwan and P. J. Judge

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Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents

G. Wang, W. Alwan, M. Bentley, B. Mohanty, B. Doak, R. Dhouib, M. Totsika, R. McMahon, B. Capuano, P. Scammells, J. Martin, M. Scanlon and B. Heras

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Efficiently from library to hit – crystallographic fragment screening in Berlin via structurally diverse compound libraries

J. Wollenhaupt, T. Barthel, A. Metz, G. M. A. Lima, D. Wallacher, E. Jagudin, T. Krojer, C. G. Feiler, A. Heine, U. Mueller, G. Klebe and M. S. Weiss

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Wrong organic crystal structures solved and refined from powder data

M. U. Schmidt, V. Gramakov, C. Schlesinger and L. Tapmeyer

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Probing chemical short-range order and other nanoscale motifs in the solid state

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Multiscale structural decoding of fibrous materials by SAXS and WAXD

A. K. Maurya, A. Dommann and A. Neels

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Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles

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Understanding order and correlation in liquid crystals by fluctuation scattering

J. Binns, P. Adams, C. M. Kewish, T. L. Greaves and A. V. Martin

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Using the pair angle distribution function for analysing protein structure

P. L. R. Adams, J. Binns, T. L. Greaves and A. V. Martin

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Metastable structures, interplay of sequential deformations and interactions between tungsten disulfide nanotubes and poly(L-lactide) studied by in situ X-ray scattering

J. A. Kornfield, L. Rocher, A. B. Lennon, A. S. Ylitalo, T. Di Luccio, G. H. Menary, R. Miscioscia, G. De Filippo, G. Pandolfi and F. Villani

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Kinetics of mesoglobule formation and disintegration in solutions of thermoresponsive polymers after fast pressure jumps

C. M. Papadakis, B.-J. Niebuur, L. Chiappisi, F. A. Jung, X. Zhang and A. Schulte

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Aggregation states and proton conductivity in perfluorosulfonic acid thin films under humidity conditions

D. Kawaguchi, S. Yonemori, Y. Ogata, N. Miyata, T. Yoshida, T. Miyazaki, H. Aoki and K. Tanaka

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Exploring the formation of Hf metal–organic frameworks

F. C. Firth, Y. Wu, M. W. Gaultois, J. Stratford, D. S. Keeble, C. P. Grey and M. J. Cliffe

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Transient domain structure of coalescence-induced self-organization in droplet phase separation

C.-M. Chou, W.-T. Chuang and P.-D. Hong

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SAXS-revealed nanostructures of poly(ethylene glycol)-grafted phospholipid vescicles

C.-J. Su, C.-H. Li, H.-D. Gao, H.-M. Lee and U-S. Jeng

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Structural insights into the transposition of antibiotic resistance

G. Smyshlyaev, B. Isbilir, C. Rojas-Cordova, A. Rubio-Cosials, L. Lambertsen, A. G. Bateman and O. Barabas

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Extraordinary structures of orphan methyltransferases with their substrate DNA

J. Horton, J. Zhou, C. Woodcock, X. Zhang and X. Cheng

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Structural and mechanistic basis for protein glutamylation by the kinase fold

D. R. Tomchick, M. H. Black, A. Osinski, K. Pawłowski, M. Gradowski, Z. Chen, Y. Li, K. A. Servage and V. S. Tagliabracci

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Mechanism of RNA-stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase

P. D. Anindita, P. Grinkevich, M. Halbeisen, R. Tuma and Z. Franta

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Quinol-dependent nitric oxide reductases are dimers in cryo-EM structures

C. C. Gopalasingam, M. A. M. Jamali, T. Tosha, S. P. Muench, S. V. Antonyuk, Y. Shiro and S. S. Hasnain

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Interactive GUI for the calculation of F_obs–F_obs electron-density difference maps and extrapolated structure factors based on the cctbx toolbox

E. De Zitter, N. Coquelle, T. Barends and J.-P. Colletier

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Understanding σ- and π-hole centred interactions in crystals from electron-density analysis

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Harnessing non-covalent interactions towards the isolation of novel actinide structural units

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Stacking interactions of chelate rings of transition metal complexes

D. P. Malenov and S. D. Zarić

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Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: helical arrangements and crystal engineering strategies

A. Dhaka, O. Jeannin, I.-R. Jeon, E. Aubert, E. Espinosa and M. Fourmigué

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Hydrogen-bond architecture in a series of allylamine and normal alcohols (C₁–C₁₀) cocrystals

B. Prus, R. Boese, M. Cyrański, J. Zachara and L. Dobrzycki

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Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds

Z. M. Saeed, B. Dhokale, A. F. Shunnar, D. P. Karothu, P. Naumov, H. H. Hernandez and S. Mohamed

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Discrete polyoxometallates: from geochemistry via crystal engineering to functional materials

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Exploration of organic minerals on Saturn's moon Titan

H. E. Maynard-Casely, R. Hodyss, T. Vu, M. Malaska, M. Choukroun, M. Cable and T. Runčevski

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A crystal flask composed of huge cage-of-cage metallosupramolecules for the formation of polyoxomolybdate

T. Kojima, B. Wahyudianto and T. Konno

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Autonomous recombination and self-healing of fracture in piezoelectric organic crystals: scopes in crystal engineering

S. Bhunia and C. Malla Reddy

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Encapsulations of terpenes, aromatic and non-aromatic compounds in metal–organic frameworks via the crystalline sponge method

F. Habib, D. A. Tocher and C. J. Carmalt

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Correlated linker disorder in metal–organic frameworks

E. G. Meekel and A. L. Goodwin

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Multivariate analysis of X-ray diffraction and XAFS data

R. Caliandro, A. Mazzone, B. D. Belviso, P. Guccione, M. Milanesio, L. Palin and M. Lopresti

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Advanced methods for the study of chemical systems by X-ray absorption spectroscopy

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Analysis of XANES spectra for tektites using machine learning algorithms

A. A. Guda, S. A. Guda, A. Martini, A. Kravtsova, L. V. Guda, A. Algasov and A. V. Soldatov

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Treatment of disorder effects in X-ray absorption spectra by reverse Monte Carlo simulations: CuMoO₄ case

I. Pudza and A. Kuzmin

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Novel advanced methods in XAS–XERT and hybrid techniques

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Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts

O. A. Usoltsev, A. L. Bugaev, A. A. Guda, S. A. Guda and A. V. Soldatov

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Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic

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X-TechLab training sessions in Benin: towards borderless science education

M. Y. Agbahoungbata, S. A. S. Bonou, T. d'Almeida, M. Zema, S. Mtingwa and C. Borna

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Crystallographic education in real and reciprocal space

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Teaching crystallographic symmetry in Latin America. A ten-year review and perspectives

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High-impact crystallography skills development through local undergraduate curriculum and regional workshops and schools

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Crystallography for all – using the CSD to help promote interdisciplinarity in science

S. Ward and I. Gimondi

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Enhanced peer review – rebuilding early SARS-CoV-2 structures in ISOLDE

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Improving the quality of 3D structure data in the Protein Data Bank with coordinate versioning supported by OneDep

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Neutron crystallography for drug design targeting SARS-CoV-2 viral proteins

A. Kovalevsky, D. Kneller and L. Coates

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The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M^pro)

A. Ebrahim, B. T. Riley, D. Kumaran, B. Andi, M. R. Fuchs, S. McSweeney and D. A. Keedy

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Validation of cryo-EM structures of SARS-CoV-2 and mapping genomic mutations

S. Malhotra, M. Winn and A. P. Joseph

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1D nanowires of 2D layered materials: a new frontier in nanomaterials

E. Sutter and P. Sutter

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Advances in organic 2D crystals

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Crystal growth and characterisation of organic–inorganic lead-free 2D double perovskite for application in radiation sensing

V. Murgulov, C. Schweinle, M. Daub, H. Hillebrecht and M. Fiederle

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Determination of stress, cracks and defects density in crystals after wafer-bonding processes: a novel HRXRD–X-ray micro-CT conjoint analytical approach

A. Borzì, R. Zboray, S. Dolabella, A. Dommann and A. Neels

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Crystallography online by the Bilbao Crystallographic Server: new computer tools for the study of layer and multilayer materials

G. de la Flor, E. Tasci, L. Elcoro, G. Madriaga, J. M. Perez-Mato, Y. E. Kitaev, R. Evarestov and M. I. Aroyo

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Seleninic acids as chalcogen-bond donors: a molecular insight of GPx activity

A. Pizzi, A. Tripathi, A. Daolio, Z. Guo, D. R. Turner, G. B. Deacon, G. Resnati and H. B. Singh

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Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios

C. Jelsch, B. Guillot and Y. B. M. Bisseyou

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The role of S-bond in tenoxicam keto–enolic tautomerization

S. G. Arkhipov, P. S. Sherin, A. S. Kiryutin, V. A. Lazarenko and C. Tantardini

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Evolution of halogen-bonding interactions in a co-crystal system: X-ray diffraction under pressure in the laboratory

V. Vijayakumar-Syamala, M. Deutsch, E. Aubert, M. Nespolo, C. Palin, E. Wenger, A. Dhaka, M. Fourmigue and E. Espinosa

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Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions

M. Pisačić and M. Đaković

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Halogen bonding for aromatic hydrocarbon assembly in the solid state

J. Vainauskas, T. H. Borchers, F. Topić and T. Friščić

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Structural insights into the temperature-induced colour changes of [(CH₃)₂NH₂]₂NiCl₄

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Smart molecular materials: synthesis, structure and properties

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Ultra-fast rotors and light-emitting ligands in metal–organic frameworks

A. Comotti, S. Bracco, J. Perego, C. X. Bezuidenhout, S. Piva and P. Sozzani

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Shape-memory effects in molecular crystals

E. Ahmed, D. P. Karothu, M. Warren and P. Naumov

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Low-power photo-carving of dye-volatile co-crystals: the sublime cutting edge of light-responsive materials

T. H. Borchers, F. Topić, T. Friščić and C. J. Barrett

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Crystal locomotion driven by photo-triggered phase transition

Y. Hagiwara, A. Takanabe, T. Asahi and H. Koshima

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Towards an iterative exploration of novel materials exhibting electronic phase transitions

J. M. Rondinelli

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Negative X-ray expansion in cadmium cyanide

C. S. Coates, C. A. Murray, H. L. B. Bostrom, E. M. Reynolds and A. L. Goodwin

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Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO₄

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Crystal structure of a new polymorph of Sr₂TiO₄ with tetrahedral titanium

D. Pulmannova, C. Besnard and E. Giannini

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Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

K. J. Routledge, P. A. E. Murgatroyd, J. B. Claridge, S. N. Savvin and J. Alaria

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Phase transitions and magnetic structures in ɛ-Fe₂O₃ nanoparticles

A. Romaguera, Z. Ma, J. Herrero-Martín, C. Popescu, J. A. Sans, M. Gich and J. L. García-Muñoz

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Polytypism in layered AB₂ solids

E. H. Wolpert and A. L. Goodwin

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Evolution of structural, magnetic and electronic properties with pressure in TMPX₃ van der Waals compounds

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Materials synthesis and crystallography at extreme pressure–temperature conditions

N. Dubrovinskaia and L. Dubrovinsky

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Salts of guanine and alkali metals: preparation and structural study at broad range of T, P

A. A. Gaydamaka, S. G. Arkhipov, B. A. Zakharov, Y. V. Seryotkin and E. V. Boldyreva

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Phase diagram of carbon dioxide revisited

K. F. Dziubek, D. Scelta, M. Ende, R. Miletich, R. Bini, M. Mezouar and G. Garbarino

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X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations

A. D. Rosa, A. Dewaele, G. Garbarino, I. Tetsuo, O. Mathon and M. Ali Bouhifd

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Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions

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Combining X-ray diffraction, X-ray absorption spectroscopy and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd²⁺-LEV/ERI

G. Cametti, A. C. Scheinost and S. V. Churakov

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Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry

M. Mancinelli, L. Gigli, M. Ardit, J. R. Plaisier, G. Bianchini, G. M. Salani and A. Martucci

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Revealing the lifelong bio-persistent crystal structure of an asbestos fibre

C. Giacobbe, D. Di Giuseppe, A. Zoboli, P. Bonasoni, A. Moliterni, J. Wright and A. Gualtieri

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Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes

G. Monet, S. Rouzière, D. Vantelon, P. Launois and E. Paineau

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Evolution of the wall–crystal interface as witness of the heterogeneous nucleation and growth of Naica's giant crystals

M. E. Montero-Cabrera, B. Pérez-Cázares, M. E. Fuentes-Montero, L. E. Fuentes-Cobas, I. Castillo-Sandoval, I. J. A. Carreño-Márquez, H. E. Esparza-Ponce, D. Eichert, R. Loredo-Portales and L. Pardo

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Macroscopic X-ray powder diffraction imaging for the study of oil paintings

F. Vanmeert, S. De Meyer, A. Gestels, S. Saverwyns and K. Janssens

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A multiscale multimodal approach to studying static recrystallization in Mg–3Zn–0.1Ca

S. Lee, T. Berman, C. Yildirim, K. Shanks, C. Detlefs, J. Allison and A. Bucsek

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Trindex – 3D grain orientation mapping with neutron imaging

P. K. M. Tung, S. Samothrakitis, C. Larsen, N. Elewa, R. Kiyanagi, T. Shinohara, L. T. Kuhn, R. Woracek, M. Strobl, P. Šittner and S. Schmidt

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New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0

A. Rodriguez-Navarro, N. Dadivanyan, A. Kumar and M. Gateshki

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Visualizing the dynamics of subsurface defects with time-resolved dark-field X-ray microscopy

L. E. Dresselhaus-Marais

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Diffraction imaging and tomography investigations on the hydration of gypsum plaster

M. La Bella, R. Besselink, A. E. S. Van Driessche, J. P. Wright, C. Giacobbe and A. Fernandez-Martinez

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An-Pang Tsai: an exceptional career from quasicrystals to catalysis

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Structure of Tsai-type icosahedral quasicrystals

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Heritage from Professor An-Pang Tsai to the research field of metallic catalysis materials

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An-Pang Tsai – a chemist

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Epitaxial thin films on Tsai-type quasicrystals

H. R. Sharma, S. Coates, S. Hars and R. McGrath

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CSD one million: reasons why the crystallographic community is exemplary

I. J. Bruno, N. T. Johnson, M. P. Lightfoot and S. C. Ward

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RCSB Protein Data Bank: celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

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Behind the scenes – data processing and quality assurance for the ICSD

A. Steudel and S. Rühl

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The full plate: benefits of simulated and raw data digital patterns in the Powder Diffraction File

S. Gates-Rector, V. Bosnic, S. Kabekkodu, J. Blanton and T. Blanton

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Protein Data Bank Japan: 20 years and more as the Asian hub for 3D structure and the founding member of the wwPDB

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Symmetry database of International Tables online

E. Kroumova, G. de la Flor, N. J. Ashcroft and M. I. Aroyo

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Macromolecular model building over the web

E. Sobolev, P. Heuser and V. S. Lamzin

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Live monitoring on site, remote and unattended data collection on synchrotron MX beamlines

D. Aragao and E. Nelson

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Introduction to invariant-based machine learning for periodic crystals

J. Ropers, M. M. Mosca, O. Anosova and V. Kurlin

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Solving macromolecular structures online with CCP4

V. Uski, E. Krissinel, C. Ballard, A. Lebedev and R. Keegan

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eSPC, an online data analysis platform for molecular biophysics

M. M. Garcia Alai

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Adaptable virtual X-ray laboratories for online teaching, learning and authentic practice

Y. E. Cherner, O. Asojo, P. I. Cherner, Yi He and H. Garmestani

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Learning in 3D with Pymol and Proteopedia during a pandemic: enzyme catalysis and conformational change

R. Acevedo and K. W. Theis

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Teaching crystallography and X-ray diffraction online with MS Teams – experience

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Using Zoom webinar to teach advanced topics in crystallography

J. D. Ferrara, S. Bates, A. Cochran, M. Del Campo, C. R. Göb, F. Kleemiß, P. Le Maguerès, J. Lengyel, M. Meyer, H. Puschmann, K. Saito, C. Schürmann, A. Stanley, P. N. Swepston, F. White and J. Wojciechowski

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COVID-proofing biochemistry and engaging diverse students with crystallography research

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Integrating a discovery-based remote/hybrid crystallography laboratory module into an undergraduate teaching laboratory during the pandemic

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Representing low-resolution electron-density maps from solution scattering data

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Integrative modelling of structure and dynamics of macromolecules based on SAXS profiles and cross-linking mass spectrometry

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Operando X-ray absorption spectroscopy probing dynamic processes in batteries

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Operando diagnostics of cathode materials based on novel sodium iron titanites

V. V. Shapovalov, A. A. Guda, V. V. Butova, A. M. Aboraia, I. L. Shukaev and A. V. Soldatov

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Computational challenges in the search for better superconducting hydrides

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Room-temperature superconductivity in compressed polyhydrides

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Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors

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Exploiting new generation ab initio and homology models from databases for MR

A. J. Simpkin, J. M. H. Thomas, R. M. Keegan and D. J. Rigden

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The analysis of CH–π interaction in protein–carbohydrate binding

J. Houser, S. Kozmon, D. Mishra, Z. Hammerova, M. Wimmerova and J. Koca

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On the role of CO⋯CO interactions in the classification of β-turns

C. Tedesco, N. D'Arminio, V. Ruggiero, G. Pierri and A. Marabotti

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Structural characterization of missense mutation identified in BRCA2 using comparative biophysical and dynamics studies

M. Ali Khan, M. . Q. Siddiqui and A. K. Varma

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De novo detection of symmetry in cryo-EM density maps

M. Tykač, J. Černý and G. N. Murshudov

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PISACov: expanding jsPISA with evolutionary covariance data to better determine protein quaternary state from a crystal structure

J. J. Burgos-Mármol, R. M. Keegan, E. Krissinel and D. J. Rigden

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PDBe-KB: a community-driven resource for structural and functional annotations

M. Varadi and PDBe-KB Consortium

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EvoDock: optimization of protein–ligand binding interfaces

M. Edich and M. Friedrichs

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Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach

Z. Chen, W. B. Church, K. Bastard, A. P. Duff and T. Balle

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Base pairs and their higher-order structures

M. K. Cabaj and P. M. Dominiak

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The rotag library: generating protein structure-specific side-chain rotamer libraries

A. Grybauskas and S. Gražulis

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Patterson positivity combined with statistical matching can estimate unobserved intensities

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How the point mutation of NPC1 can affect the cholesterol transport efficiency: molecular dynamics study

H.-J. Yoon, S. Jang, H. Jeong and H. Ho Lee

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Modelling large protein structures as graphs for automated analysis of their topology

J. N. Wolf, M. Zunker, J. Ackermann and I. Koch

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Investigation of furin inhibition to block SARS-CoV-2 spike protein cleavage and structural stability via molecular docking and molecular dynamics simulations

J. Ramakrishnan, A. Chinnamadhu and K. Poomani

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The first hydration layer around biomolecules is site-specific

L. Biedermannová and B. Schneider

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Probing protein structures in solution by molecular dynamics simulation and small-angle X-ray scattering

H.-C. Yang, S.-W. Lin, Y.-C. Ge, M.-Y. Huang, C.-H. Yang, W.-M. Liu, A. P. Duff, C.-M. Wu, Y.-K. Lan, A.-C. Su, Y.-Q. Yeh, U-S. Jeng and P.-T. Chou

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Fragment-based drug discovery of SARS-CoV-2 main protease

W. Song, S. Li, A. W. E. Chan and A. Coker

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Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus

V. Dalal, P. Kumar, G. Rakhaminov, A. Qamar, X. Fan, H. Hunter, S. Tomar, D. Golemi-Kotra and P. Kumar

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Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity

T. Prudnikova, D. V. Vasina, D. Loginov and I. Kuta Smatanova

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Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite

H. Furihata, S. Yamanaka, T. Honda, N. Shibata, M. Tanokura, T. Sawasaki and T. Miyakawa

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Structure determination of the motor domain of centromere associated protein E

A. Shibuya, N. Ogo, J.-i. Sawada, A. Asai and H. Yokoyama

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Structural studies towards the development of an oral main protease (M^pro) inhibitor to treat SARS-CoV-2 infection

J. Lemieux, M. B. Khan, J. Lu, E. Arutyunova, J. Nieman, D. L. Tyrrell and H. S. Young

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Machine learning on experimental crystal structures to parametrize models of the Gibbs energy in computational crystallography

L. N. Kuleshova

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Predicting the packing behaviour of porous organic cages

E. H. Wolpert and K. E. Jelfs

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Come for the drug, stay for the solvent!

I. Sovago and P. Wood

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Structural characterization of Cu–tpy–nucleotide ternary complexes

D. Suma and M. Nethaji

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CSP: paracetamol via Grid Search and PSO

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Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state

K. A. Deresz, S. E. Kutniewska, R. Kamiński and K. N. Jarzembska

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Structural characterization and cation distribution of Cr³⁺-substituted cobalt ferrite

M. A. Islam, M. Z. Ahsan and F. A. Khan

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Strain analysis of SiNWs–GQDs core–shell heterostructures

C. Romanitan, P. Varasteanu, A. Radoi, C. Pachiu and I. Mihalache

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Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy

N. T. T. Tran, R. M. . Trevorah, C. T. Chantler, D. Appadoo and F. Wang

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MBE growth monitoring of a single GaAs nanowire by in situ X-ray nano-diffraction

S. M. M. Kashani, J. Vogel, A. Davtyan, D. Bahrami, L. Feigl, J. Jakob, P. Schroth, T. Baumbach and U. Pietsch

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Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields

C. Ludt, E. Ovchinikova, A. Kulikov, D. Novikov, D. C. Meyer and M. Zschornak

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Structure and luminescent properties of KGd_1−xEu_x(MoO₄)₂ (0 ≤ x ≤1)

S. M. Posokhova, V. A. Morozov, D. V. Deyneko and B. I. Lazoryak

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Catalytic development and medical application of transition metal complexes (Re, Co, Cu) containing novel salicylidene Schiff bases

H. van Dyk, F. J. F. Jacobs and A. Brink

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Understanding small rhenium molecules kinetically and structurally in a macromolecular setting

F. J. F. Jacobs and A. Brink

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Excitation energy dependent tunable emission in SrZnO₂ nanophosphors

Manju, A. Vij and A. Thakur

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Photocrystallographic studies of a novel nickel(II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments

P. Borowski, S. E. Kutniewska, R. Kamiński, A. Krówczyński, D. Schaniel and K. N. Jarzembska

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Hybrid halobismuthates: structure and optical properties

P. A. Buikin, V. Yu. Kotov, A. A. Korlyukov and A. B. Ilyukhin

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The manipulation of metal–metal bonding distances by variation of the size of N-substituents on PNP ligand systems

C. van Staden, H. G. Visser and M. Schutte-Smith

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Kinetic and thermodynamic control in assembly of rare earth cyamelurates

A. Isbjakowa, V. Chernyshev, V. Tafeenko and L. Aslanov

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High-pressure high-temperature crystallography of graphite intercalation compounds

A. Courac (Kurakevych)

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Polystyrene modification by cellulose derivative and organoclay

L. Gjurgjaj, E. Nushi, A. Mele, A. Mele, D. Mele and I. Qoshja

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Synthesis, structural study, biological and NLO properties of three new hybrid compounds of dapsone

A. H. Benahsene, L. Bendjeddou, R. Henchiri and N. Ennaceur

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Synthesis and Rietveld refinement of MeMOF-74

J. Assunção Pereira de Figueiredo, G. Galvani, J. Alves, L. Amorim, M. Zapata and C. Pinheiro

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Crystallographic aspects of the propanoate salts

J. Fábry and E. Samolová

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Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement

H. Ashitani, S. Kawaguchi, H. Ishibashi, K. Otake, S. Kitagawa and Y. Kubota

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Multi-interactive coordination network featuring a ligand with topologically isolated p-orbitals

Y. Wada, H. Ohtsu, P. M. Usov and M. Kawano

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Large pore isoreticular MOFs as tunable nanoreactors

C. M. L. Vande Velde, R. Fucci and P. Cool

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Nalidixic acid–Ca^II derivatives: discrete complexes and metal–organic frameworks

V. Andre, P. C. Alves, C. Bravo and J. Mota

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Multifunctional MOFs based on imidazoletricarboxylic acid for gas adsorption, sensing and catalysis

S. K. Sachan, S. Tripathi, N. Singh, R. Srirambalaji and G. Anantharaman

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Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis

M. Rautenberg, M. Gernhard, C. Roth and F. Emmerling

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Controlling nanoparticle synthesis derived from bimetallic metal–organic frameworks

Z. Chen, Z. Chen, O. K. Farha and K. W. Chapman

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Recognition of domain patterns using high-resolution single-crystal X-ray diffraction

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Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr_1/2Ba_1/2MnO₃

D. Okuyama, K. Yamauchi, H. Sakai, Y. Taguchi, Y. Tokura, K. Sugimoto, T. J. Sato and T. Oguchi

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Distortion mode anomalies at T_MIT = T_N in bulk PrNiO₃

Y. M. Klein, D. . J. Gawryluk, T. Shang, D. Sheptyakov, V. Pomjakushin, L. Keller, N. Casati, P. Lacorre, M. T. Fernández-Díaz, J. Rodríguez-Carvajal and M. Medarde

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Thermoelastic instabilities in rare earth perovskites REScO₃ (RE = Nd, Sm, Tb, Dy)

C. Hirschle, J. Schreuer, S. Ganschow and I. Schulze-Jonack

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Heterovalent doping of a 1D hybrid pseudo-perovskite: B-site vacancy and short-range order

C. Pipitone, F. Giannici, A. Martorana, A. Guagliardi, G. García-Espejo and N. Masciocchi

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Structure of the RNiO₃ single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu)

D. J. Gawryluk, Y. M. Klein, M. Kozłowski, P. Lacorre, A. Linden and M. Medarde

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The magnetic–structural relationships of [CuX₆]⁴⁻ (X = Cl⁻ or Br⁻) perovskites containing n-carboxyalkylammonium cations of various chain lengths

S. N. Bothma, M. . M Turnbull, B. van der Westhuizen, C. . P Landee, C. Sheppard, L. Van der Merwe, F. Xiao and M. Rademeyer

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Halide perovskites – structural systematisation and what we learn from it

J. Breternitz and S. Schorr

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Stoichiometric molecular hydration of interstitial sites in a close-packed ionic lattice

C. Ling, F. Marlton, A. Brown, A. Maljuk, B. Büchner, W. Lewis, M. Sale and I. Luck

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Effect of Bi non-stoichiometry on the crystallographic structure of Na_1/2Bi_1/2TiO₃

A. Gadelmawla, K. Riess, M. Hinterstein, K. Webber and N. Khansur

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Synthesis, structure and simulation of magnetic disorder of doped copper manganite La_0.65Ce_0.05Sr_0.3Mn_1−xCu_xO₃

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Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications

S. K. Abdel-Aal, A. S. Abdel-Rahman, G. Bortel, A. Pekker, K. Kamaras and G. Faigel

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Crystal structure of SrCo_1−xMo_xO_3−δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells

S. Orozco Gil, A. L. Larralde, S. A. Larrondo and D. G. Lamas

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Incommensurate structures of Pb(Zr,Sn)O₃

M. Paściak, I. Jankowska-Sumara, M. Podgórna, A. Majchrowski, M. Kopecký and J. Kub

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Experimental electron density distribution and QTAIM topological analysis for the perovskite mineral sulfohalite, Na₆(SO₄)₂FCl

A. Wróbel, R. Gajda and K. Woźniak

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Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI₃

G. Schuck, D. M. Többens, T. Sy Tien and S. Schorr

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In situ structure characterization of perovskite-based catalysts

S. Gallus, E. Budiyanto and C. Weidenthaler

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Pulsed-laser deposition of LuFeO₃ – an in situ X-ray diffraction study

V. Holý, L. Horák, S. Bauer, A. Rodrigues, B. Nergis and T. Baumbach

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Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data

J. Rohlíček, L. Kobera, M. Hušák and J. Brus

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Structure determination of soft crystal polymorphs by using prediction technique with powder X-ray diffraction data

S. Obata and H. Goto

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Easy automation and more accurate analysis with HighScore(Plus) Version 4.9

T. Degen, E. Bron and M. Sadki

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Structural characterization of Mg_xCo_3−xP₂O₈ solid solutions

M. A. Tena, R. Mendoza, C. Trobajo, J. R. García and S. Garcia-Granda

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Ducks in space groups! Students grasping 3D arrangement of symmetry elements with hands-on models

N. Graw and D. Stalke

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Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud

O. Kovalevskiy, A. Lebedev and E. Krissinel

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The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic

S. Klinke, V. C. Fuertes, V. G. Franco, C. E. Alvarez and D. G. Lamas

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Alarm sounded for lack of bringing and building crystallography in Ethiopia

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AsCA 2022 – 17th Conference of the Asian Crystallographic Association in Korea

K. K. Kim, S. Lee and C. Oh

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University remote teaching in crystal chemistry during the COVID-19 pandemic: positive and negative aspects

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A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

T. Nguyen, K. L. Phan, D. Kozakov, S. B. Gabelli, D. F. Kreitler, L. C. Andrews, J. Jakoncic, R. M. Sweet, A. S. Soares and H. J. Bernstein

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Introducing the XtaLAB Synergy Flow

M. Del Campo, J. Ferrara, P. Le Magueres, M. Meyer, P. Stec, D. Kucharczyk, M. Idzi, M. Jasnowski, M. Grzesczyk and A. Wisniewski

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Macromolecular refinement at any resolution using shift field optimization and regularization

K. Cowtan, P. Bond and S. Hoh

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Faster turnaround of macromolecular crystallography research

J. Hållstedt and E. Espes

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SAILS: automated model building of carbohydrates

M. Atanasova and J. Agirre

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Automated crystal shaping to facilitate native SAD phasing

N. Matsugaki, M. Hikita, A. Shinoda, Y. Yamada and T. Senda

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XALOC, the MX beamline at ALBA synchrotron: current status and perspectives

F. Gil-Ortiz, X. Carpena, B. M. Calisto, I. Crespo, J. M. Álvarez, J. S. Andreu, R. Valcarcel, A. Miret, J. Ávila, J. Villanueva, J. Juanhuix and R. Boer

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AUC–SAS: integrated analysis of biomacromolecular structure with analytical ultracentrifugation (AUC) and small-angle scattering (SAS)

K. Morishima, R. Inoue, M. Shimizu, A. Okuda, N. Sato, R. Urade and M. Sugiyama

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Establishment of basic techniques related to protein sample preparation for neutron scattering

A. Okuda, R. Inoue, K. Morishima, Y. Yunoki, M. Shimizu, N. Sato, R. Urade and M. Sugiyama

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Subunit dynamics in alpha-crystallin through deuteration-assisted small-angle neutron scattering

R. Inoue, Y. Sakamaki, T. Takata, K. Morishima, K. Wood, N. Sato, A. Okuda, M. Shimizu, R. Urade, N. Fujii and M. Sugiyama

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Dynamics of multi-domain protein ER-60 revealed by small-angle X-ray scattering data and molecular dynamics simulations

M. Shimizu, A. Okuda, K. Morishima, N. Sato, R. Inoue, R. Urade and M. Sugiyama

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Stoichiometric unfolding of bovine serum albumin by surfactant, as revealed from HPLC/SAXS with online observation of UV–Vis absorption and refractive index

Y.-Q. Yeh, K.-F. Liao, O. Shih, W.-R. Wu, C.-J. Su and U-S. Jeng

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Sterol–crystallin interaction mediated by membranes

Y.-T. Liu, J.-K. Chen, J.-H. Lin, C.-H. Yang and M.-T. Lee

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Study of protein–protein interactions of human E3 ubiquitin ligase NEDD4-2 using fluorescence spectroscopy

R. A. Joshi, T. Obsil and V. Obsilova

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Determining the role of TIR domain of Interleukin-1 receptor 8 (SIGIRR) in regulating TLR4 signalling

S. Nimma, J. Nanson, T. Ve and B. Kobe

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Forbidden reflections induced by unit-cell elastic distortions in paratellurite crystals

A. Petrenko, E. Ovchinnikova, D. Novikov, A. Kulikov, A. Khadiev, N. Marchenkov, M. Zschornak, C. Ludt, K. Kozlovskaya, V. Dmitrienko and A. Blagov

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A new biological small- and wide-angle X-ray scattering beamline featured in high flux, USAXS and microbeam at Taiwan Photon Source

K.-F. Liao, Y.-Q. Yeh, O. Shih, C.-J. Su, W.-R. Wu, C.-A. Wang, D.-G. Liu, C.-H. Chang, L.-C. Chiang, C.-Y. Lin, C.-F. Chang, C.-C. Liang, T.-H. Lee, M.-C. Ho and U-S. Jeng

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Employing high-end X-ray technologies for laboratory structural biology in Centre of Molecular Structure

J. Stránský, J. Pavlíček, A. Keilbach and J. Dohnálek

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Aggregation forms of Type I collagen studied by simultaneous small- and wide-angle X-ray scattering

Y.-J. Shiu, K.-F. Liao, J.-W. Chang, O. Shih, C.-A. Wang, T.-W. Hsu, T.-J. Lan, Y.-C. Lin, C.-Y. Lin and U-S. Jeng

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Structural characterization of endoribonuclease Nsp15 from SARS CoV-2

Y. Kim, N. Maltseva, C. Chang, M. Wilamowski, R. Jedrzejczak, J. Wower, G. Randall, K. Michalska and A. Joachimiak

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PDBe-KB COVID-19 data portal – supporting rapid coronavirus research

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3DBionotes Covid-19 edition

J. R. Macias, R. Sanchez-Garcia, P. Conesa, E. Ramirez-Aportela, M. Martinez Gonzalez, C. Wert-Carvajal, A. M. Parra-Perez, J. Segura Mora, S. Horrell, A. Thorn, C. O. S. Sorzano and J. M. Carazo

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Crystal structure of the C24 protein from the Antarctic bacterium Bizionia argentinensis JUB59, a putative long tail fibre receptor-binding tip from a novel temperate bacteriophage

L. Pellizza, J. L. López, S. Vázquez, G. Sycz, B. G. Guimarães, J. Rinaldi, F. A. Goldbaum, M. Aran, W. P. MacCormack and S. Klinke

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The role of structural biology in pandemic's puzzles: amino acids and short peptides as key players

J. Bojarska, V. Apostolopous, J. Matsoukas, J. Feehan, H. Ridgway, P. Zielenkiewicz and W. M. Wolf

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Conformational polymorphism of a pharmaceutical cocrystal involving niflumic acid and caffeine

D. Choquesillo-Lazarte, C. Alarcón-Payer, C. Verdugo-Escamilla, M. Di Crisci, J. Gómez-Morales and A. Domínguez-Martín

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Crystal structure studies, computational analysis and hydrogen-bonding attributes of halogen-bonded sulfonyl Schiff bases

K. Kumara, N. S. V. Harohally and N. K. Lokanath

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Cocrystals of ethenzamide with polyphenols: solid-state characterization and preliminary evaluation of biopharmaceutical parameters

F. J. Acebedo-Martínez, C. Alarcón-Payer, J. Gómez-Morales, A. Domínguez-Martín and D. Choquesillo-Lazarte

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Separation of lutidine isomers by selective enclathration

J. S. B. Boudiombo, H. Su, N. Ravenscroft, S. A. Bourne, E. Weber and L. Nassimbeni

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Osme bond: anisotropic distribution of electron density in action

A. Pizzi, A. Daolio, M. Calabrese, G. Terraneo, A. Frontera and G. Resnati

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Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

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Electrostatic self-assembly of organic crystals from charged macrocycles

K. Kravets, M. Kravets, V. Sashuk and O. Danylyuk

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Crystal engineering concepts in the design and synthesis of a series of novel structurally related spin-crossover materials, characterized by variable-temperature single-crystal X-ray diffraction

L. T. Birchall and H. Shepherd

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Synthesis, crystal structure, vibrational study and DFT computation of barium dihydrogenomonophosphate Ba(H₂PO₄)₂

R. Oubouaza, M. Benson, J. Wojciechowski, S. Chtita, M. Tridane and S. Belaaouad

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Tetrel bond: dipyridyl methylene as a donor site

M. Calabrese, A. Daolio, A. Pizzi and G. Resnati

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The N-methylammonium moiety: a tetrel bond donor site

A. Daolio, E. K. Wieduwilt, G. Terraneo, A. Genoni and G. Resnati

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X-ray structural analysis of crystalline materials on the XSA/Belok beamline at synchrotron radiation source of the Kurchatov Institute

V. A. Lazarenko, Y. V. Zubavichus, P. V. Dorovatovskii and R. D. Svetogorov

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Using the Gold Standard for data archival at kilohertz speeds

A. Brewster, H. Bernstein, A. Förster and G. Winter

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DC⁷, a very efficient lattice comparison metric

H. J. Bernstein and L. C. Andrews

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Seed-skewness algorithm for X-ray diffraction signal detection in time-resolved synchrotron Laue photocrystallography

D. K. Szarejko, R. Kamiński, P. Łaski and K. N. Jarzembska

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Metadata for better data – growing and improving the Cambridge Structural Database

N. Johnson, S. B. Wiggin, S. C. Ward and I. Bruno

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Chemical annotation in the Crystallography Open Database

A. Merkys, A. Vaitkus, A. Grybauskas, A. Konovalovas, M. Quirós Olozábal and S. Gražulis

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Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations

D. Z. Veljković, D. S. Kretić, I. S. Veljković, D. P. Malenov, D. B. Ninković and S. D. Zarić

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Improvements to the data search and validation functionality in the Crystallography Open Database

A. Vaitkus, A. Merkys, A. Grybauskas, A. Konovalovas, M. Quirós Olozábal and S. Gražulis

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A 'post mortem' analysis of radiation damage in the Protein Data Bank with the B_net metric

K. Shelley and E. Garman

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Data treatment and data storage on the BioSAXS beamline TPS 13A

O. Shih, C.-J. Su, Y.-Q. Yeh, K.-F. Liao, J.-W. Chang, C.-A. Wang, W.-R. Wu and U-S. Jeng

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MicroMAX – new opportunities in macromolecular crystallography

T. Ursby, O. Aurelius, M. Bjelčić, A. Cehovin, A. Gonzalez, I. Gorgisyan, M. Milas, J. Nan, P. Sondhauss and M. Yazdi

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Serial and macromolecular crystallography on beamline P11, PETRA III

J. Hakanpää, S. Saouane, G. Pompidor, E. Crosas, J. Meyer, B. Kistner, A. Henkel, S. Chatziefthymiou, T. A. White and D. Oberthür

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Non-attended data acquisition in the protein laboratory using the SCOUT sample changer

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Beamline setup and calibration quality control for synchrotron MX beamlines

D. Aragao and N. Cowieson

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DanMAX – the new materials science beamline at MAX IV

M. R. V. Jørgensen, D. R. Sørensen, I. Kantor and S. F. Oller

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Pushing the limits of microfocus X-ray sealed-tube sources for crystallography

J. Graf, T. Stuerzer, M. Benning, R. Durst, P. Radcliffe and C. Michaelsen

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Development of high-speed capillary spinner cell for in situ powder diffraction under gas pressure control

S. Kawaguchi, M. Takemoto, K. Sugimoto, H. Ashitani and Y. Kubota

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Applications of X-ray diffraction for microcrystalline samples using the latest single-crystal laboratory systems

H. Sato, T. Matsumoto, T. Kikuchi and A. Yamano

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Home-made capillary mounting setup for shaky hands

B. G. M. Fournier

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Handling of radioactive materials prior to analysis by X-ray powder diffraction

C. Aparicio and V. Rosnecký

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The latest X-ray analysis solutions from Anton Paar

A. O. F. Jones, M. Kremer, T. Müller, B. Puhr and B. Schrode

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Non-ambient X-ray diffraction – a further dimension in crystallography

B. Puhr, A. O. F. Jones, M. Kremer, T. Müller and B. Schrode

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X-ray Corelab at HZB: a user laboratory for multi-purpose materials research

M. Tovar, R. Gunder and S. Schorr

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MGML – Materials Growth and Measurement Laboratory

P. Javorský, J. Prokleška, K. Uhlířová, P. Čermák, M. Dopita and M. Žáček

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Core Facility for Crystallographic and Biophysical Research to support the development of medicinal products

J. Kutner, M. Górna, M. Malińska, M. Wanat, D. Dawidziak, K. Polak, M. Kuska, W. Lidwin, M. Kisiała, S. Sutuła and K. Woźniak

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Rigaku's SmartLab XRD tool: all cutting-edge technologies in one instrument

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Investigating the crystallization behaviour of Ge-rich GST PCMs with in situ synchrotron XRD

P. Hans, C. Guichet, C. Mocuta, M. I. Richard, D. Benoit, P. Boivin, Y. Le-Friec, R. Simola and O. Thomas

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Self-consistent diffraction stress analysis for estimating stress and composition of alloy films

T. Harumoto, Ji Shi and Y. Nakamura

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Twin domains of ScN (001) films on MgO (001)

E. de Prado, J. More-Chevalier, S. Cichoň and J. Lančok

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Phase formations in tungsten carbide films deposited by reactive magnetron sputtering

L. Haus, M. Thümmler, J. Wöckel, C. Wüstefeld, M. Müller and D. Rafaja

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Laboratory and synchrotron rocking curve imaging for crystal lattice misorientation mapping

P. Mikulík, O. Caha and M. Meduňa

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Titanium surface modified by nitrogen ion implantation

J. Drahokoupil, P. Vlčák and M. Lebeda

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Ion implantation into ZrNb nanometric multilayers

M. Karlík, N. Daghbouj, J. Lorinčík, T. Polcar, M. Callisti and V. Havránek

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Restricted moments method to evaluate the microstructure evolution from X-ray peak profile analysis in copper single crystals deformed in situ under very high cycle fatigue

D. Vinci, O. Castelnau, V. Jacquemain, C. Cheuleu, V. Michel, V. Favier, C. Macuta and N. Ranc

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Shape and lattice deformation contributions to powder scattering

A. Leonardi and M. Leoni

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Getting the most out of neutron powder diffraction – revealing the microstructure evolution during sintering of magnetic nano-particles using parametric refinement

F. H. Gjørup, M. Mørch, J. V. Ahlburg, J. Hölscher and M. Christensen

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Texture analysis of strongly oriented MAPbI₃ layers using fast reciprocal-space mapping

L. Horák, A. P. Amalathas and J. Holovský

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Understanding the residual strain distribution as a function of depth in alumina/stainless steel brazing joint

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Induced ferroelectric phase transformation in polycrystalline BaTiO₃

L. L. da Silva and M. Hinterstein

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High-resolution neutron three-axis diffractometer for studies of elastic and plastic deformation of polycrystalline materials

P. Mikula, V. Ryukhtin, J. Šaroun and P. Strunz

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Microstrain and texture in rotary swaged W–Ni–Co pseudoalloy

P. Strunz, R. Kocich, P. Beran, L. Kunčická, D. Canelo-Yubero and C. Hervoches

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Deformation behaviour of extruded ZN11 magnesium plate

D. Drozdenko, K. Fekete, J. Bohlen, S. Yi and P. Dobroň

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MyD88 TIR domain higher-order assembly interactions revealed by serial femtosecond crystallography

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Crystal structure of atypical ubiquitin ligase PCAF_N

S. Toma-Fukai, R. Hibi, T. Naganuma, M. Sakai, S. Saijo, N. Shimizu, M. Matsumoto and T. Shimizu

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Structural characterization of seven-bladed beta-propeller lectin family from Photorhabdus laumondii

E. Fujdiarová, J. Houser, F. Melicher and M. Wimmerová

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Structural study of the inhibitory mechanism of tau recognition antibody to tau aggregation

T. Tsuchida, T. Tsuchiya, K. Miyamoto, S. Takai, T. Ueno, Y. Fujioka, Y. In, K. Minoura, T. Taniguchi and K. Tomoo

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Molecular biology and structural study of avian orthoreovirus non-structural proteins

B. Kaščáková, Z. Franta, Z. Gardian, I. Kutá Smatanová and R. Tůma

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Surface layer proteins of Lactobacillus acidophilus – a story of SlpA and SlpX

T. Sagmeister, M. Eder, C. Grininger, C. Buhlheller, D. Vejzović, A. Đordić, E. Damisch, C. Millán, I. Usón and T. Pavkov-Keller

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Structural characterization of the PTG and PTG/PP1 complex

M. S. Semrau, G. Lolli, P. Storici, G. Giachin and S. Covaceuszach

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OrfG, a VirB8-like protein encoded by an integrative and conjugative element in Streptococcus thermophilus, has a trimeric architecture with intertwined subunits that may be involved in the Gram-positive Conj-T4SS

J. Cappele, B. Douzi, S. Mathiot, N. Leblond-Bourget, C. Didierjean and F. Favier

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A solution-free crystal-mounting platform for native SAD

J. Yu, A. Shinoda, K. Kato, I. Tanaka, T. Ose and M. Yao

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Structural insights into the phlorotannin binding of EHEP and akuBGL for producing biofuel from brown algae

X. Sun, Y. Ye, N. Sakurai, K. Kato, J. Yu, K. Yuasa, A. Tsuji and M. Yao

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Structural studies of C-reactive protein

S. M. Collister, W. A. Neale, J. R. Littlejohn, T. J. Greenhough and A. K. Shrive

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Structural studies of bacterial small alarmone hydrolases

A. Chrenková, F. Bisiak and D. E. Brodersen

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Investigation of possible tolerance mutations in a VapBC toxin–antitoxin system through structure determination

M. R. Nielsen and D. E. Brodersen

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Investigations on Vibrio cholerae sensory regulator ToxR

N. Gubensäk, G. E. Wagner, E. Schrank, F. S. Falsone, T. M. I. Berger, J. Reidl, K. Zangger and T. Pavkov-Keller

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FAD-dependent oxidoreductase from Chaetomium thermophilum: crystallographic fragment screening-based identification of putative substrates

L. Švecová, L. H. Østergaard, T. Skálová, T. Koval' and J. Dohnálek

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Structure-assisted design of inhibitors of CA IX enzyme based on polyhedral boron compounds

J. Brynda, M. Kugler, J. Nekvinda, J. Holub, S. El Anwar, W. Das, V. Šícha, K. Pospíšilová, M. Fábry, V. Král, P. Pachl, M. Hajdúch, B. Grüner and P. Řezáčová

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Understanding the structural and functional aspects of a novel Mg²⁺ citrate-binding protein

S. K. Mandal and S. P. Kanaujia

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MlaC represents a unique class of solute-binding proteins

A. Dutta and S. P. Kanaujia

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Evolutionary upgrade of stefins for secretion in parasites

M. Buša, Z. Matoušková, P. Řezáčová, P. Sojková-Bartošová, M. Horn, S. Štefanič and M. Mareš

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Light-induced oligomerization of the transcription factor EL222

A. S. Chaudhari, E. C. Semanat, A. Martel, B. Schneider and G. Fuertes

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Structural analysis of transcription-related complexes and operation of 200 kV cryo-EM in KEK

N. Adachi, M. Kawasaki, T. Moriya, A. Shinoda, Y. Yamada and T. Senda

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SAMase of bacteriophage T3 inactivates Escherichia coli's methionine sadenosyltransferase by forming hetero-polymers

H. Simon-Baram, D. Kleiner, F. Shmulevich, R. Zarivach, R. Zalk, H. Tang, F. Ding and S. Bershtein

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Reciprocal-space refinement and map calculation for cryo-EM single-particle structures

K. Yamashita, R. Warshamanage and G. N. Murshudov

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Cryo-EM structure of a functional monomeric Photosystem I from Thermosynechococcus elongatus reveals red chlorophyll cluster

O. Çoruh, A. Frank, H. Tanaka, A. Kawamoto, E. El-Mohsnawy, T. Kato, K. Namba, C. Gerle, M. Nowaczyk and G. Kurisu

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Structural comparison of heterotrimer PCNA from Crenarchaeon Aeropyrum pernix by solution scattering, cryo-EM and crystallography

T. Yamauchi, T. Takemori, M. Kikuchi, Y. Iizuka, S. Ishikawa and M. Tsunoda

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Structural analysis of a tetradecameric HSP100 chaperone by cryo-EM and SAXS

H. Cho, G. Kim and S. Lee

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Developments in sample preparation, handling and storage in cryo-EM

B. Apker, D. Closs, R. Thorne and R. Jayne

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Cryo-electron tomography study of detonation nanodiamonds hydrosols

A. A. Mikhutkin, R. A. Kamyshinsky, N. M. Kuznetsov, S. N. Chvalun and A. L. Vasiliev

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New salts of levofloxacin with physiochemical, structural and biological insights

M. Joshi, I. Verma, A. Gulati, S. Rani, C. Budhwar, K. Raza, A. Mukhopadhaya and A. R. Choudhury

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Pharmaceutical cocrystallization: polymorphs, salts and co-crystals

A. R. Choudhury, M. Karanam, M. Joshi, I. Verma, A. Gulati, C. Budhwar, S. Rani, A. Bhalla, P. Garg, A. Mukhopadhyay, K. Raza and D. Sagarika

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3D electron diffraction for the discovery of new crystal forms of APIs

A. E. Lanza, J. Potticary, C. Hall, V. Hamilton, S. R. Hall, G. Santiso-Quinones, G. Steinfeld and E. Hovestreydt

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Crystal growth and optical study of thalidomide

M. Kira, K. Tsutao, K. Zhang, Y. Terasawa, N. Shibata and T. Asahi

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Syntesis and characterization of metallo-drugs with potential use for overweight treatment

R. F. D'Vries, S. Villamizar-Delgado, L. M. Porras, O. Piñeros and J. Ellena

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Effect of grinding procedures on the ritonavir–lopinavir system

L. B. M. Pinheiro, E. Culbertson, G. L. B. de Araujo, S. Billinge and F. F. Ferreira

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Chaperone compounds for co-crystallization of organics

F. Rami, T. Stuerzer, C. Richert and M. Adam

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The 'molecular grabber' method: development of another crystalline sponge new idea for structure analysis of compounds using protein

T. Matsumoto, A. Yamano, R. Nakashima and K. Nishino

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An unexpected and unusually complex Co–mefenamate with nine octahedrally coordinated crystallographically independent cobalt atoms obtained at room temperature

G. C. Díaz de Delgado, M. E. Vivas-Arellano, R. A. Toro, J. A. H. Martínez and J. M. Delgado

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Nitroxide with diphenylphosphino moiety: synthesis, supramolecular structure, biology and catalysis

A. C. Bényei, M. Isbera, B. Bognár, F. Gallyas, J. Jekő and T. Kálai

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New forms of pharmaceutical co-crystals of gefitinib with resorcinol

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Study in the solid state, framework energy and crystal structure by X-ray diffraction techniques of cetirizine and levocetirizine dihydrochloride used as antihistamines

A. P. Tamayo Carreño, R. A. Toro and J. A. Henao

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Influence of guest lattice solvents on nanomechanical properties of pharmaceutical crystalline solids

S. Bhandary, P. K. Mondal, S. R. N. K. Mangalampalli, U. Ramamurty and D. Chopra

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Photoswitchable dismantlers of biomaterials made of amyloid fibrils

P. Kozminski, K. Lyczko, Z. Bednarikova, Z. Gazova, I. Wilhelm, I. Krizbai, G. Wieczorek and D. Niedzialek

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Importance of polymorphism in improving the potency of bioactive molecules

A. Kumar, J. Chauhan, K. D. Dubey, S. Sen and P. Munshi

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Tunable temperature of reversible phase transitions in a series of heterometallic carboxylate complexes with CaZn₂ backbone

S. N. Melnikov, S. A. Nikolaevskii, M. A. Kiskin and I. L. Eremenko

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Structural analysis, ferroelectric and dielectric properties of single-component organic multifunctional materials

R. Kumari and T. N. Guru Row

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Stacking differences and similarities between a new and two old lapachol polymorphs

N. Di Benedetto, M. A. Martínez-Cabrera, M. A. Macías, J. E. Barúa and L. Suescun

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Synthesis and crystallographic, spectroscopic and computational characterization of O-R substituent effects on the torsional angle of 3,3′,4,4′-substituted biphenyls

N. Vadra, L. D. Slep, V. E. Manzano, E. B. Halac, R. F. Baggio, S. A. Suarez and F. D. Cukiernik

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A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam

J. Śniechowska, P. Paluch and M. K. Dudek

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The phenomenon of polymorphism within the stereoatomic model of crystal structures

A. V. Savchenkov and V. N. Serezhkin

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Crystal and molecular structures of small-molecule solids solved with the free-distribution software PSSP and WinPSSP

S. Pagola, A. Polymeros and N. Kourkoumelis

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Influence of the Lewis basicity hardness of recrystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O′)₂]

A. F. Pérez, D. Fonseca, J. J. Hurtado and M. A. Macías

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Determination of the crystal structure of magnesium stearate hydrate using micrometre-sized single crystals

T. Rekis, M. Herzberg, A. S. Larsen, A. Gonzalez, J. Rantanen and A. O. Madsen

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How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study

M. R. Milovanović, J. M. Živković, D. B. Ninković, I. M. Stanković and S. D. Zarić

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Crystallographic and computational electron density of d_x2-y2 orbitals of azo-Schiff base metal complexes using conventional programs

Y. Takiguchi and T. Akitsu

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Evidence of strong hydrogen bonding in crystal structures of transition metal complexes

D. S. Kretić, D. Z. Veljković and S. D. Zarić

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Computational analysis of intermolecular interactions in a crystal with structural phase transitions

D. Takagi, T. Asahi and T. Taniguchi

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The benefit and challenges of non-spherical refinements – NoSpherA2

F. Kleemiss, S. Grabowsky, O. V. Dolomanov, H. Puschmann and M. Bodensteiner

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Charge-density distribution of API in crystals and ligand–receptor complexes

A. A. Korlyukov, A. V. Vologzhanina, A. I. Stash and K. Wozniak

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Intermolecular interaction analysis from SCXRD and their relationship with observed properties in potential pharmaceuticals

N. Alvarez, A. J. Costa-Filho, J. Ellena and G. Facchin

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Three-dimensional topological analysis of the experimental and theoretical electron density of a 5-fluorocytosine/isoniazid co-crystal

A. B. Wanderley, J. C. Tenorio, I. Camps, C. W. Lehmann and J. Ellena

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Quantum crystallography, spectroscopic methods and hot-stage microscopy in the study of chromic multicomponent materials

M. Gryl, M. Kozieł, K. Nowakowska and K. Ostrowska

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QM/MM-based charge-density analysis of protein–ligand complexes: towards medicinal chemistry and drug design perspective

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Experimental and theoretical charge-density study of two tetranuclear transition metal clusters with single-molecule magnet properties

S. S. Leiszner, E. Damgaard-Møller, L. Krause, K. Chakarawet, J. R. Long and J. Overgaard

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Understanding the proton tautomerism mechanism in organic molecular ferroelectrics: insights from quantum crystallography

P. Munshi, S. Dutta and A. Kumar

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Charge-density studies of in situ crystallized liquids with Hirshfeld atom refinement, invariom model and multipole model

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Ptychographically assisted X-ray fluorescence nanotomography for characterization of complex materials

D. Karpov, M. Holler, D. Ferreira Sanchez and A. Diaz

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Coherent X-ray imaging on ID16A: status and plans

D. Karpov, F. Monaco, S. Bohic, M. Salome, V. Favre-Nicolin, A. T. J. Pacureanu and P. Cloetens

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Toward dynamic ptychography using a spatiotemporal overlap constraint

G. N. Hinsley, G. van Riessen and C. M. Kewish

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Coherent X-ray diffraction imaging to investigate structure and morphological evolution of calcium carbonate microparticles

D. Younas, F. K. Mürer, S. Ucar, Y. Chushkin, F. Zontone, A. Gibaud, D. W. Breiby and B. Chattopadhyay

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Super-resolution X-ray holography

J. Soltau, M. Vassholz, M. Osterhoff and T. Salditt

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Diffraction imaging and tomography investigations on the hydration of gypsum plaster

M. La Bella, R. Besselink, A. E. S. Van Driessche, J. P. Wright, C. Giacobbe and A. Fernandez-Martinez

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Grazing-incidence small-angle X-ray photoncorrelation spectroscopy: limitations and opportunities

C. R. Greve, M. Kuhn, F. Eller, M. A. Buchhorn, D. Kumar, A. Hexemer, G. Freychet, L. Wiegart and E. M. Herzig

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Development and improvement of Bragg coherent diffraction imaging for expanding observable particle size range

N. Oshime, K. Ohwada, K. Sugawara, T. Ueno, A. Machida, T. Watanaki, K. Ishii, H. Toyokawa and Y. Kuroiwa

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Wavefield characterisation of megahertz XFEL pulses

T. W. Guest, B. Abbey, A. Mancuso, D. Paganin, R. Bean and G. van Riessen

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Ptychographic image reconstruction using total variation regularization

R. Nebling, I. Mochi, H. Kim, A. Dejkameh, T. Shen, M. Guizar-Sicairos and Y. Ekinci

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Engineering of protein nanocages for superlatttice formation and nanoparticle encapsulation

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Structural characterization of the lid of lipase 2 of Pseudomonas alcaligenes

E. L. Garcia-Villegas, E. Rudiño-Piñera and L. Pardo

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Structural and functional studies of key enzyme LpxC (UDP-3-O-acyl-N-acetylglucosamine deacetylase) from Salmonella typhi involved in Gram-negative bacterial lipid A biosynthesis

S. K. Pal and S. Kumar

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Crystallographic and biophysical studies of interactions of new β-lactoglobulin variants with tricyclic drugs

P. Wróbel, J. Loch, P. Bonarek and K. Lewiński

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SAKe: computationally designed modular protein building blocks for macromolecular assemblies

S. M. L. Wouters, D. E. Clarke, H. Noguchi, S. De Feyter and A. R. D. Voet

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A novel sample delivery system based on circular motion for serial crystallography

F.-Z. Zhao, X.-Q. Jin, L.-L. Chen and D.-C. Yin

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Dynamic theory of protein crystallization

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Nucleation and growth of a single suspended protein crystal by merging phase separated droplets

D.-C. Yin, Z.-Q. Wu and Y.-M. Liu

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Preparation of hemoglobin crystals of desired size

X.-Q. Jin, F.-Z. Zhao, R.-B. Zhou and D.-C. Yin

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Batch crystallisation methods for serial crystallography experiments

J. H. Beale and M. E. Sharpe

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Exploring structural implications of diphosphinamine ligands in medicine and catalysis

D. V. Kama, A. Brink, R. Alberto and A. Roodt

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Combining RMC and PDF methods to characterize amorphous drugs

V. D. N. Bezzon, J. C. de Lima and F. F. Ferreira

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Halogenated rhodium(I) complexes as model catalysts for methanol carbonylation

L. Bosman, D. V. Kama and A. Brink

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Reactivity, bonding and structural elucidation of pendant methyl-pyridinato β-diketiminate ligand moiety

S. Pahar and S. S. Sen

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Dynamic refinement of beam-sensitive crystals: going below a total dose of 0.1 e Å⁻²

H. Klein, E. Yörük and S. Kodjikian

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An electron diffractometer: a novel device for electron crystallography experiments

G. Steinfeld, A. E. Lanza, E. Hovestreydt and G. Santiso-Quinones

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Synergy ED: a new electron diffractometer for micro-ED

F. White, A. Yamano, S. Ito, T. Matsumoto, H. Sato, J. Ferrara, M. Meyer, M. Jasnowski, E. Okunishi and Y. Aoyama

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The why and how of a dedicated electron diffractometer

E. Hovestreydt, A. Lanza, G. Steinfeld and G. Santiso-Quinones

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Ab initio structure determination of two new titanium phosphates synthesized via molten salt synthesis

H. Petersen, N. Stegmann, M. Fischer, B. Zibrowius, W. Schmidt, M. Etter and C. Weidenthaler

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Effect of nano-SiC doping on the structure and superconducting properties of Mg(B_1−xC_x)₂

M. Melone, C. Sobrero, H. Troiani, M. T. Malachevsky and A. Serquis

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Investigating structure transformations of La_xSr_2−xMnO_4−δ using in situ 3D electron diffraction in a gas environment

D. Vandemeulebroucke, M. Batuk and J. Hadermann

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Investigating nanoparticle surface energetics using 4D-STEM

B. D. Esser, A. M Funston and J. Etheridge

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Simulation of electron diffraction patterns of organic crystals under continuous rotation

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The perks of a Zeiss Libra 120 plus TEM – first steps towards electron diffraction

C. Grininger, G. Hofer, H. Xu, X. Zou and T. Pavkov-Keller

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Machine learning calculation of large-angle convergent-beam electron diffraction patterns

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Refinement on electron diffraction data in MoPro: a quest for improved structure model

K. K. Jha, B. Gruza, M. Chodkiewicz, C. Jelsch and P. Dominiak

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Structure of ferroelectric low-temperature phase of yttrium manganate YMn₂O₅ revisited

T. Weigel, C. Richter, M. Nentwich, M. Zschornak and D. C. Meyer

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Exploiting the complementarity between X-ray scattering and absorption techniques to investigate breast cancer metastasis

A. L. C. Conceição, S. Haas, V. Müller, E. Burandt and M. Mohme

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Refractory materials structural and surface changes by sulfuric acid treatment

E. Nushi, L. Gjurgjaj and A. Mele

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Ferroelectricity driven by A and B site off-centred displacements in cubic phase with Pm−3m space group

D. N. Dubey, G. Singh and S. Tripathi

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Preparation, polymorphic study and structural resolution by X-ray diffraction of polycrystalline samples of (E)-N-benzylidene-4-haloanilines

L. N. Díaz, A. K. Soto, J. A. Henao, R. A. Toro and J. M. Urbina

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Vibrational spectroscopy as a confirmation method for structural analysis

A. S. Abdel-Rahman, S. K. Abdel-Aal, G. Faigel, K. Kamaras, B. Gábor and A. Pekker

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Investigation of the viability of structural information determined with X-ray diffraction employed to determine anisotropic magnetic susceptibility

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The magnetic materials beamlines at Diamond Light Source

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Symmetry breaking and optical property of high-temperature superconductor Bi₂Sr₂CaCu₂O_8+δ

K. Zhang, M. Matsumoto, K. Nakagawa, A. Matsuda, G. Shiro and T. Asahi

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Magnetic structures of RNiSi₃ (R = Gd, Tb and Ho)

R. Tartaglia, F. R. Arantes, C. W. Galdino, D. Rigitano, U. F. Kaneko, M. A. Avila and E. Granado

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Non-collinear magnetic order coupled with magnetic glassy behaviour and enhancement of magnetocaloric effect under high pressure

S. Goswami, P. D. Babu and R. Rawat

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Magnetic properties and magnetic structure of the quasi one-dimensional antiferromagnet Cu₂(MoO₄)(SeO₃)

P. Piyawongwatthana, K. Nawa, S. A. Calder, D. Okuyama and T. J. Sato

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Hyperfine interactions of ⁵⁷Fe nuclei in a weak ferromagnet FeBO₃

N. Snegirev, S. Starchikov, I. Lyubutin, E. Smirnova, M. Chuev, S. Yagupov, M. Strugatsky and O. A. Alekseeva

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Synthesis and characterization of mullite-type NdMnTiO₅: structural, spectroscopic, thermogravimetric and magnetic susceptibility analyses

K. Ghosh, M. M. Murshed, D. Nayak, T. Frederichs and T. M. Gesing

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Rare earth dodecaborides: still cubic or not?

O. N. Khrykina, A. P. Dudka, N. B. Bolotina, N. Y. Shitsevalova and N. E. Sluchanko

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Frustrated magnets with chemically tailorable interactions

A. J. Bradford, W. Yao, I. da Silva, M. Telling, T. Guidi, M. D. Li, S. L. Lee and P. Lightfoot

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One-dimensional coordination polymers based on cobalt(II) and nickel(II)

A. K. Seguin, C. Cruz, D. Venegas-Yazigi and V. Paredes-García

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Structural and magnetic investigations of post-perovskite thiocyanate frameworks

M. Geers, L. Cañadillas Delgado, O. Fabelo and M. Cliffe

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Magnetic aspects and assemblies of solvent-mediated layered manganese dicarboxylate based coordination polymers

B. Singh, M. Mazumdar, Balendra, S. Athinarayanan, S. K. Pati and A. Ramanan

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Crystal structure and magnetism in Nd_1−xSr_xFeO₃ (0.1 ≤ x ≤ 0 .9)

H. Nakatsugawa, Y. Kamatani and C. H. Hervoches

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Intermetallic compounds containing f elements: synthesis of some of the compounds from the system R₂TGe₆ (R = Dy, Er, T = Ni, Cu, Pd)

C. Antunes Corrêa, M. Jarošová, A. Pereira Gonçalves and M. Sousa Henriques

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Low-dose imaging of metal–organic frameworks and study of their electron-beam stability

A. Mansouri, G. Mouchaham, G. Patriarche and C. Serre

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Biophysical and preliminary crystallographic studies of lectin from Entada rheedii seeds

S. Naik and S. Kumar

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Ternary coordination compounds of copper with amino acids and 1,10-phenanthroline – structural insight and biological activity

B. Prugovečki, D. Vušak, K. Ležaić and M. Jurković

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Use of alkylarsonium cations as probe molecules for the study of zeolites

J. L. Jordá, S. Sáez-Ferre, C. W. Lopes, J. Simancas, A. Vidal-Moya, T. Blasco, G. Agostini, G. Mínguez Espallargas, F. Rey and P. Oña-Burgos

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Adsorption of perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) emerging contaminants on Y and silver-Y exchanged zeolites using thermal analysis and X-ray diffraction facilities

M. Mancinelli, F. Colombo, M. Ardit and A. Martucci

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Application of the crystalline sponge method for structure determination of persistent organic pollutants of agrochemical degradation products

T. Kikuchi, K. Takagi, F. Sakakibara and T. Sato

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Breathing mixed-ligand MOFs – solvent exchange and sorption studies

N. Chatterjee, N. Gcwensa and C. L. Oliver

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In situ time-resolved X-ray diffraction studies of crystalline materials under static mechanical load

V. I. Akkuratov, A. V. Targonskiy, A. E. Blagov, Y. V. Pisarevsky, I. A. Eliovich, A. I. Protsenko and M. V. Kovalchuk

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Synthesis and crystal growth of Rh^IV oxides with double perovskite structure

T. Holub, R. Morrow, A. Wolter-Giraud, B. Rubrecht and B. Büchner

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Single-crystal to single-crystal transformations in Co^II dynamic framework

N. C. D. Tekouo, N. E. Nfor and A. S. Bourne

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Structure and reactivity of rhodium(I) carbonyl complexes as model nano-wired assemblies and catalysts

P. P. Mokolokolo, M. Schutte-Smith, A. Brink and A. Roodt

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Synthesis, crystal structure and catalytic oxidation studies of a new acid pyrophosphate metallate

N. Hamdi, S. Hidaoui, R. Benali Cherif, B. El Bali and M. Lachkar

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Thin layer formation in TeO₂ single crystals due to migration of charge carriers

A. Kulikov, A. Blagov, N. Marchenkov, A. Ilin, Y. Pisarevsky and M. Kovalchuk

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Photothermal high-speed crystal actuation and the simulation

S. Hasebe, Y. Hagiwara, J. Komiya, M. Ryu, H. Fujisawa, J. Morikawa, T. Katayama, D. Yamanaka, A. Furube, H. Sato, T. Asahi and H. Koshima

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Sc-doped TiO₂ nanocrystals with core–shell morphology

S. Bakardjieva and V. Zenou

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Combined structural and electrical characterization of zirconia-based thin films for energy applications

Y. Mansilla, M. Arce, C. E. Jiménez, J. Basbus, D. M. Többens and A. Serquis

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Understanding the gas-sensing mechanism in vanadium-doped tin oxides using X-ray diffraction and X-ray photoelectron spectroscopy

N. Chakraborty, A. Sanyal, S. Das, D. Saha, S. K. Medda and S. Mondal

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Graphene/CNT doped polymer-based nanocomposites: RF shielding properties of nanocomposite coated fabric materials

M. Z. Belirgen, G. B. Sekitmen and S. İde

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Preparation and characterization of Pd modified TiO₂ nanofibre catalyst for carbon–carbon coupling Heck reaction

D. Andala, L. Nyangasi and C. Onindo

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Impact of Co²⁺ substitution on microstructural evolution and magnetic properties of zinc ferrite nanoparticles synthesized by precipitation and hydrothermal-joint method

M. S. M. Abdelbaky, A. M. Abu-Dief and S. García-Granda

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High-purity crystalline silicon gels

S. L. Flores-López, L. dos Santos-Gómez, N. Rey-Raap, S. García-Granda and A. Arenillas

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Structure identification of Fe–Fe_xO_y core–shell nanoparticles and their time stability

T. Vaclavu, J. Filip, D. Niznansky, M. Vaclavu, J. Endres, M. Dopita and S. Danis

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A novel electrolytic method of preparing nano-sized α-ferric oxide from scrap iron

P. Dasgupta, E. Tadesse, I. Kamil and A. Ahmed

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Impacts of mutual phase interactions on piezoelectric and dielectric properties

K.-T. Lin, C.-H. Pan, W.-T. Li and J.-J. Ruan

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Growth and stability of SmS-TaS₂ nanotubes studied by XAFS and DAFS methods

A. Khadiev, S. M. Bhyrappa, R. Tenne and D. Novikov

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Fast Debye equation calculation on graphics processing units – GPU used for calculation and fitting of nanoparticle real structure

M. Dopita, L. Horák, V. Holý and M. Rudolph

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Temperature and composition evolution of lattice, charge-density wave and superconducting orders in Ta-based dichalcogenides by total X-ray scattering

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Single-crystal total scattering meets metal–organic frameworks: deciphering the elusive structure of ZIF-90

S. Canossa, R. Frison, X. Pei and H.-B. Bürgi

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PDF analysis of crystalline and amorphous materials on a home laboratory diffractometer

J. Ferrara, P. Le Maguerès, C. Schürmann, M. Meyer, J. Wojciechowski and S. Bates

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Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Y.-P. Zhang, I. Levin, V. Krayzman, M. Eremenko, W. Liu and M. G. Tucker

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Studying local order in ferroelectric oxide superlattices with three-dimensional diffuse X-ray scattering

J. Bang, N. Strkalj, M. Sarott, M. Trassin, M. Fiebig and T. Weber

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Characterization of C–S–H gels by pair distribution function analysis

A. Cuesta, A. Morales-Cantero, A. G. De la Torre, I. Santacruz and M. A. G. Aranda

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Algebraic analysis of topological domain-interface defects in crystals

J. H. McKenzie and B. J. Campbell

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Local structure representation beyond symmetry constraints: Glazer tilts in perovskites

S. H. Skjaervoe and S. J. L. Billinge

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A comparative research between atomic-based and chemical calculation-based descriptors for cocrystal screening machine learning model

Y.-Q. Hao, Y.-C. Hung and Y. Shimoyama

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Specific water structure in a geo-inspired nanotube and interrelated dynamics

G. Monet, A. D'Angelo, E. Paineau, G. Teobaldi, S. Rols and P. Launois

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Dynamic effects in the integrated X-ray scattering intensity from single crystals with microdefects in Bragg diffraction geometry

S. V. Dmitriev, V. B. Molodkin, S. I. Olikhovskii and V. V. Lizunov

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Result of using atoms and centrosymmetric cubic space groups

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Determination of structure of CoS₂ by means of a simple new method, a solution to the phase problem for centrosymmetric cubic crystals

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Structure–activity relationship of imidazo[4,5-f]-1,10-phenanthroline type ligands and their rhenium(I) complexes – photoluminescence and DNA intercalation

L. E. Kapp, M. Schutte-Smith and H. G. Visser

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X-ray crystallography investigation of bimetallic iron–nucleotide ternary coordination complexes

A. K. Pal and M. Nethaji

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Exploring structural implications of diphosphinamine ligands in medicine and catalysis

D. V. Kama, A. Brink, R. Alberto and A. Roodt

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Thermo-responsive single-component organic materials: iso-symmetric phase transition, polymorphism and negative thermal expansion

S. Dutta and P. Munshi

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Harnessing molecular rotations in plastic crystals: a holistic view for crystal engineering of adaptive soft materials

S. Das, A. Mondal and C. Malla Reddy

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New insights about chemical etching for revelation of spontaneous fission tracks in garnets

D. G. Sperandio, C. H. Gomes, J. P. J. Santana and A. Sant'Anna Jr

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Experimental electron density of melamine

E. S. Vosegaard, M. K. Thomsen, M. A. H. Mamakhel, L. Krause, S. Takahashi, E. Nishibori and B. B. Iversen

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Resolving P-stereogenic enantiomers at nonambient conditions

T. Holczbauer, B. Varga, R. Herbay, G. Székely, J. Madarász, B. Mátravölgyi, E. Fogassy, G. Keglevich and P. Bagi

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HoF(OH)₂: a fluoride-containing holmium(III) hydroxide with UCl₃-type crystal structure

F. C. Goerigk and T. Schleid

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Crystallochemistry of Ni^II complexes based on halogen derivatives of 8-hydroxyquinoline with different bridging of central atoms

M. Russin, E. Samol'ová, M. Litecká and I. Potočňák

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Zinc complexes with nitroderivatives of quinolin-8-ol

M. Harmošová, E. Samol'ová, N. Kuncová and I. Potočňák

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Radiation decay of (ZnI₂)₃(tpt)₂ crystal sponge

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Pr_1.333[P₂Se₆]: a link between two non-isotypic relatives

B. M. Schulz, P. L. Lange and T. Schleid

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Synthesis, characterization and in vitro activities of aniline dithiocarbamate crystals

A. T. Odularu, P. A. Ajibade, J. Z. Mbese and O. O. Oyedeji

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Crystal structure of lead dinickel iron tris(orthophosphate): PbNi₂Fe(PO₄)₃

S. Ouaatta, E. Benhsina, J. Khmiyas, A. Assani, M. Saadi and L. El Ammari

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Butterfly effect: tracing shape-memory effect and elastic bending in a conformationally flexible organic salt

A. Hasija, S. R. N. K. Mangalampalli and D. Chopra

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Nucleophile-assisted carbon dioxide fixation for a cleaner environment

S. Redgard and A. Roodt

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Structure diversity of transition metal coordination compounds based on pyridine derivative co-ligands

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Molecular packing of mesogenic bicyclohexylnitrile compounds

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Three differently coloured polymorphs of a diketopyrrolopyrrole derivative having butyl groups

T. Muroya, N. Okada, A. Toda, K. Imai, T. Sekine and S. Matsumoto

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Metastable disordered phase in flash-frozen Prussian Blue analogues

Y. Kholina and A. Simonov

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Rhodium(I) N,O-hydroxamic acid complexes as model catalysts

M. Motente, J. Venter and A. Brink

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Syntheses and crystal structures of new ruthenium(II) organometallic compounds with NSAID type ligands

M. Schoeller and J. Moncol'

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Synthesis, phase characterization and crystal structure comparison of a self-made SmF₂–SmFCl–SmFO mixture by XRD and EDX

C. Buyer and T. Schleid

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Polyoxometallate crystals exhibiting twinning by merohedry

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Predicting molecular isomerism of symmetrical and unsymmetrical N,N′-diphenyl formamidines in the solid state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, ΔH_fusion and ΔS_fusion determination

S. J. Zamisa, U. Bongoza and B. Omondi

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From neutral to salt cocrystal development to gain superior performance of NSAIDs

I. Nugrahani, H. Uekusa, A. Horikawa, F. Fisandra and R. A. Kumalasari

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Hirshfeld atom refinement of crystal structure and Hirshfeld surface analysis of five copper(II) fenamate complexes with N,N-diethylnicotinamide

M. Piroš, J. Švorec and J. Moncol

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In situ XRPD analysis of active carbon supported Co–Mo ammonia synthesis catalyst activation

A. Wojciechowska, P. Adamski, A. Albrecht and A. Jurkowski

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Dependence of wustite-based iron catalyst crystallite size on ammonia synthesis reaction analysed by in situ XRPD

A. Jurkowski, P. Adamski, A. Albrecht, A. Wojciechowska and Z. Lendzion-Bieluń

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How does precipitation pH affect structural transformations during activation of Co–Mo catalyst? In situ XPRD study

A. Albrecht, P. Adamski, M. Nadziejko and D. Moszyński

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In situ XRPD study of ammonolysis of cobalt–molybdenum ammonia synthesis catalysts with defined Co to Mo ratio

P. Adamski, A. Albrecht and D. Moszyński

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Immobilization of tungsten trioxide on the surface of mesoporous silica: structural investigation of the role of crystalline water on photocatalyst stability

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XAS and XRD analysis of active Pt and Pd sites in metal–organic framework UiO-67

A. Skorynina, A. Bugaev, K. Lomachenko, A. Guda, A. Lazzarini, U. Olsbye, K. Lillerud and A. Soldatov

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Evolution of Pd/CeO₂ surface morphology in situ monitored by FT–IR spectroscopy

A. Tereshchenko, A. Guda, V. Polyakov, Y. Rusalev and A. Soldatov

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Crystal growth and structural studies of spinel ferrites

J. R. Sandemann and B. B. Iversen

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A novel statistical approach for structure determination of modulated pathogenesis-related protein (Hyp-1) complex with ANS

J. M. Smietanska, J. Sliwiak, M. Jaskolski, M. Gilski, Z. Dauter, R. Strzalka and J. Wolny

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Incommensurately modulated structure – a means for increased luminescence efficiency in the solid state

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Successive transitions to modulated states in the {R}Pt₂Si₂ family

E. Duverger-Nédellec, M. Falkowski, P. Doležal, V. Buturlim, A. Andreev, J. Forté, L.-M. Chamoreau and L. Havela

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Local analysis of periodically modulated structures

M. A. van Midden, H. J. P. van Midden, J. C. Bennett, A. Prodan and E. Zupanič

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Dynamic properties of the incommensurately modulated Rb₂ZnCl₄ phase

G. de Laitre, S. R. Kotla, S. van Smaalen, Y. Sidis, Q. Berrod, J.-M. Zanotti, J. Ollivier, S. Raymond, F. Bourdarot, A. Piovano, C. Opagiste, S. Coindeau and M. de Boissieu

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High-temperature structural studies of d-AlCuRh – phasonic stabilization

R. Strzałka, I. Bugański and J. Wolny

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Dodecahedral structures from D₆ lattice

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Modulated molecular crystals: incommensurate high-Z′ forms and their variation as a function of temperature and stress

S. Dey, C. Malla Reddy, A. Schönleber and S. van Smaalen

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Crystal symmetry for incommensurate helical and cycloidal modulations

P. Fabrykiewicz, R. Przeniosło and I. Sosnowska

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Exploration of new quasicrystals and approximants by using machine learning

H. Uryu, T. Yamada, H. Takakura, Y. Inada, K. Kimura, R. Tamura, L. Chang and R. Yoshida

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Preferred orientation in modified clay polymer composites

P. C. Rivas Rojas, V. A. Alvarez and C. H. Iriart

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Surface-sensitive X-ray spectroscopy (TREXS) for nanoscale surface study and multi-modal development

H. Abe, Y. Niwa and M. Kimura

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Structural refinement of aqueous zirconium oxychloride using total scattering methods

J. A. Rawlinson and J. E. Readman

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Disordering mechanism during Li ion intercalation in nano-rutile TiO₂

C. K. Christensen, A. R. Balakrishna, B. B. Iersen, Y.-M. Chiang and D. B. Ravnsbæk

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An anomalous diffraction study of Cu₂Zn(Ge,Si)Se₄

D. M. Többens, G. Gurieva, S. Niedenzu, G. Schuck and S. Schorr

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Spectroscopic and pair distribution evidence for hexamethylenetetramine (HMT) as adsorbents and absorbents of nano-ceria

J. C. Hanson, M. Abeykoon, D. Vovchok and S. W. Chan

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The structure of bulk Al₂O₃ glass

S. Kohara, Y. Onodera, S. Tahara, H. Hashimoto and H. Asoh

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Structure of sustainable lead-free low-melting vanadate glass

Y. Onodera, S. Kohara, T. Aoyagi, T. Naito, J. R. Stellhorn, S. Hosokawa, H. Tajiri, A. C. Hannon, L. Pusztai and P. Jóvári

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Ecomorphological, behavioural and physiological patterns in otoliths

Q. Palazzo, M. Stagioni, S. Raaijmakers, R. G. Belleman, F. Prada, S. Fermani, J. U. Hammel, J. Kaandorp, S. Goffredo and G. Falini

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Rietveld and pair distribution function analysis of nanogranular mesocrystalline shells of hyaline foraminifers

A. I. Arns, R. Schiebel, D. Evans, L. Fink, E. Alig, M. U. Schmidt, A. Jantschke, J. Linckens and G. H. Haug

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Bio-complexes as supermolecules: towards the design of idealized peptide-based ligands

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Unique mode(s) of action of ions on calcium oxalate mineralization

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Antimicrobial nanolayered and nanofibrous metal phosphates for prospective biomedical applications

A. Adawy, Z. Amghouz, C. Trobajo and J. R. García

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Biomimetic strategies for 4.0 V all-solid-state flexible supercapacitor: moving toward eco-friendly, safe, aesthetic and high-performance devices

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Crystal structure and SOD activity of a hybrid lysozyme including an amino acid Schiff base copper complex

T. Furuya, N. Katsuumi, K. Kitanishi, M. Unno and T. Akitsu

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Hydrogen bonding in hybrid organic–inorganic perovskite materials

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Combined crystallochemical and quantum-chemical search for new high-valent chalcogen-containing ionic conductors

Y. Morkhova, A. Kabanov, T. Leisegang, M. Rothenberger and V. Blatov

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Cation disorder in zinc group IV nitride and oxide nitride semiconductor materials revealed through neutron diffraction

Z.-Y. Wang, J. Breternitz and S. Schorr

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Crystal structure and Mössbauer studies of gallium iron borate single crystals

I. Lyubutin, N. Snegirev, E. Smirnova, S. Starchikov, M. Lyubutina, V. Artemov, S. Yagupov, M. Strugatsky, Y. Mogilenec and O. Alekseeva

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Model construction of actuation performance of a photo-bending crystal using machine learning-based regression

K. Ishizaki, Y. Hagiwara, H. Koshima, T. Taniguchi and T. Asahi

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Expanded chemistry and mixed ionic–electronic conductivity in vanadium-substituted variants of γ-Ba₄Nb₂O₉

A. Brown, B. Schwaighofer, M. Avdeev, B. Johannessen, I. Radosavljevic-Evans and C. Ling

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Environmentally friendly rhodium(I) model catalysts tailored by various bidentate and monodentate (water-soluble) ligands

Z. G. Morerwa, A. Roodt and A. Brink

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Synthesis, characterization of high-temperature properties and evaluation of REBa₂Cu₃O_6+δ (RE = La, Nd and Y) as cathode for intermediate-temperature solid-oxide fuel cells

J. Grassi, L. Suescun, M. A. Macías and A. Serquis

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Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides

F. P. Marlton, Z. Zhang, Y. Zhang, T. E. Proffen, C. D. Ling and B. J. Kennedy

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LiFe_2−xIn_xSbO₆ oxides as Li ion cathode materials

X. M. de Irujo Labalde, J.-M. Whitnear, S. G. Booth, B. Zhu and M. Hayward

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Enigmatic structure–property behaviour in SOFC and SOEC electrolyte materials

D. G. Billing, C. Billing, M. Kiefer and S. Masina

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Time-resolved structure analysis of vibrating gallium phosphate under alternating electric field

S. Aoyagi, K. Miwa, H. Osawa, K. Sugimoto and H. Takeda

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Analysis of multi-layer thin-film materials using benchtop XRD and XRF systems

S. Welzmiller, E. Berthier and R. Yerly

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Exploring the magnetocaloric effect in the Ln(HCO₂)(C₂O₄) family of metal–organic frameworks

M. Falsaperna, P. J. Saines, G. B. G. Stenning and I. da Silva

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Operando SAXS/WAXS studies for structure determination of energy storage materials using a unique electrochemical scattering cell

H. Santner, C. Prehal, A. Keilbach, G. Urstöger and A. O. F. Jones

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The role of Al³⁺, Dy³⁺ co-doping on the structure–property correlations in NASICON-type LiTi₂(PO₄)₃ solid-state electrolytes

G. C. Nkala, S. Masina, C. Billing, R. P. Forbes and D. G. Billing

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Identification of crystallographic planes of a polyhedral crystal on SENJU

A. Nakao, T. Moyoshi, K. Moriyama, T. Matsumura, K. Iba, S. Ohara, Y. Ishikawa, K. Munakata, T. Ohhara and R. Kiyanagi

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Upgrades of the TOF single-crystal neutron diffractometer SENJU for improvement of versatility

T. Ohhara, R. Kiyanagi, A. Nakao, K. Munakata, Y. Ishikawa, K. Moriyama, I. Tamura and K. Kaneko

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Macromolecular neutron diffraction at the Heinz Maier-Leibnitz Zentrum

A. Ostermann and T. E. Schrader

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Towards generalised diffraction integration software: neutron diffraction analysis in DIALS

D. McDonagh and D. Waterman

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Towards elucidating the mechanism of lytic polysaccharide monooxygenases: chemical insights from X-ray and neutron crystallography

G. C. Schröder and F. Meilleur

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Application of machine learning and kernel density estimation for efficient data treatment on single-crystal diffraction data

R. Kiyanagi, T. Ohhara, A. Nakao, K. Munakata, Y. Ishikawa and K. Moriyama

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Protein neutron diffraction experiment with dynamic nuclear polarization

I. Tanaka, H. Nishino, H. Yamauchi, Y. Noda, T. Maeda and S. Koizumi

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In search of anharmonic motion of H atoms

S. M. Sutula, M. Malinska, L. Canadillas-Delgado, O. R. Fabelo-Rosa and K. Woźniak

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Exploring zinc terephthalate complexes through multinuclear ssNMR and in situ reaction monitoring by Raman spectroscopy

C. Leroy, T.-X. Métro and D. Laurencin

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Solid-state NMR crystallography analysis of lorlatinib, an active pharmaceutical ingredient

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Structural anomalies in the Eph receptor due to clinically relevant mutations and the subsequent effect on kinase domain

S. Chakraborty and A. K. Varma

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Influence of glycosylation on the structure of human natural killer cell receptor NKp30 in complex with its tumour ligand B7-H6

T. Skálová, O. Skořepa, B. Kalousková, J. Bláha, C. Abreu, J. Dohnálek and O. Vaněk

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CD4⁺ T cell recognition of pneumolysin, a pore-forming cytolysin derived from Streptococcus pneumoniae presented by a common HLA allotype

L. Ciacchi, M. D. B. van de Garde, J. Petersen, C. Farenc, M. C. M. Poelen, H. H. Reid, K. Ladell, D. A. Price, C. A. C. M. van Els and J. Rossjohn

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Molecular characterization of the native (non-linked) CD160–HVEM protein complex revealed by initial crystallographic analysis

S. Lenhartová, M. Nemčovič, R. Šebová, M. Benko, D. M. Zajonc and I. Nemčovičová

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Structure-based drug discovery enabled for membrane protein targets

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Optimization of the NZ-1 labelling technique for application to 3D structure analysis

R. Aruga, R. Tamura-Sakaguchi, M. Hirose, T. Ekimoto, R. Oi, M. K. Kaneko, Y. Kato, M. Ikeguchi, K. Iwasaki and T. Nogi

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Structure, function and evolution of the orally active insecticidal toxin complex, YenTc

S. Piper, L. Brillault, J. Box, Y. S. Low, I. Chassagnon, G. Foley, N. Aleksandrova, L. Hartley-Tassell, C. Pegg, B. Schulz, T. Ve, S. Lott, M. Hurst and M. Landsberg

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Understanding the structural basis of TIR-domain assembly formation in TRAM- and TRIF-dependent TLR signalling

M. Pan, J. Nanson, A. Hedger and B. Kobe

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Structural basis of higher-order assembly formation in Toll-like receptors 1, 2 and 6 signalling pathway

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Structural characterisation of mitochondrial complex IV assembly factors

S. Maghool, L. E. Formosa, G. Cooray, N. Dinesha, D. A. Stroud, D. Aragão, M. T. Ryan and M. J. Maher

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Chemical biology and structural studies on the mechanism of regulation of phosphoinositide-dependent protein kinase 1 (PDK1)

L. Z. F. Gross, M. Sacerdoti, A. E. Leroux, A. Ghode, G. S. Anand, J. O. Schulze, M. A. Graewert, D. I. Svergun, S. Klinke and R. M. Biondi

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Structure of the Caulobacter crescentus suppressor of copper sensitivity protein C

G. A. Petit, K. Y. Djoko, J. L. Martin and M. A. Halili

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The structural panorama of L-asparaginases includes an alien from nitrogen-fixing bacteria

M. Jaskolski, J. Loch, M. Gilski and B. Imiolczyk

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Structures of a DYW domain shed first light on a unique plant RNA editing regulation principle

M. Takenaka, S. Takenaka, T. Barthel, B. Frink, S. Haag, D. Verbitskiy, B. Oldenkott, M. Schallenberg-Rüdinger, C. Feiler, M. S. Weiss, G. J. Palm and G. Weber

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Seeing is believing: glycosylation in the crystal structure of human myeloperoxidase

L. Krawczyk, S. Semwal, G. Roos, P. Van Antwerpen and J. M. J. Bouckaert

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14-3-3 protein dependent modulation of ubiquitin ligase Nedd4-2

P. Pohl, T. Obšil and V. Obšilová

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Bacillithiol disulfide reductase Bdr – insight into a new type of FAD-containing NADPH-dependent oxidoreductases

M. Hammerstad, I. Gudim and H.-P. Hersleth

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Exploring polysaccharide lyases of PL-5 family through the lens of structure, function and dynamics

P. Dash and R. Acharya

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Structural and functional characterization of a DNA binding protein of pIP501 – a broad host-range plasmid

T. M. I. Berger, V. Kohler, A. Reisenbichler, N. Gubensäk and W. Keller

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First crystallographic study of a glutathione transferase from cyanobacteria

E. Mocchetti, A. Hecker, B. Guillot, S. Mathiot, F. Chauvat, C. Cassier-Chauvat and C. Didierjean

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Structural insights into the ferroxidase and iron sequestration mechanisms of ferritin from Caenorhabditis elegans

T. R. Malcolm, S. M. Mubarak, E. Hanssen, H. G. Brown, G. McColl, M. J. Maher and G. N. L. Jameson

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Precise redox-dependent structural change of the plant-type ferredoxin revealed by X-ray structures at 0.77 Å resolution, originating and propagating from the [2Fe–2S] cluster

Y. Ohnishi, H. Tanaka and G. Kurisu

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Crystal structure of carbohydrate esterase SmAcE1 from Sinorhizobium meliloti

C. Oh, T. Kim, T. D. Kim and K. K. Kim

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Half way to hypusine. Structural characterization of human deoxyhypusine synthase

E. Wątor, P. Wilk and P. Grudnik

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On substrate-binding cavity of hyoscyamine 6β-hydroxylase from devil's trumpet

A. Kluza, B. Mrugala, K. Kurpiewska, P. J. Porebski, E. Niedzialkowska, W. Minor, M. S. Weiss, M. Chruszcz and T. Borowski

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Control of hydroxylation regioselectivity by hyoscyamine 6β-hydroxylase as revealed by crystallographic and QM/MM studies

Z. Wojdyla, A. Kluza and T. Borowski

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Domain movements of NADPH–cytochrome P450 oxidoreductase (CPR) are required for the smooth electron transfer from CPR to heme–heme oxygenase-1 (HO-1) complex

M. Sugishima, J. Taira, M. Iijima, H. Sato, K. Wada, M. Noguchi, K. Fukuyama, M. Takano, H. Sakamoto and K. Yamamoto

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Conservation of a glutamate residue in ATP-citrate lyase and succinyl-CoA synthetase

M. E. Fraser and Ji Huang

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Monitoring the crystallization of two enzymes in real time by dynamic light scattering

K. Rollet, R. de Wijn, S. Engilberge, A. G. McEwen, O. Hennig, H. Betet, M. Mörl, F. Riobé, O. Maury, E. Girard, P. Bénas, B. Lorber and C. Sauter

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Investigating the structural dynamics of the water and proton channels using snapshots of Photosystem II

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Biophysical characterization of the interaction between Forkhead box O4 (FOXO4) and p53 transcription factors

R. Mandal, K. Kohoutova, O. Petrvalska, M. Horvath, V. Veverka, V. Obsilova and T. Obsil

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Structural basis for the specific binding between metal ions and chemically modified mismatched base pairs

K. Hirabayashi, S. Adachi, A. Ono, J. Kondo and H. Torigoe

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Structural and functional studies of TBEV non-structural protein 5

P. Havlíčková, J. A. Crossley, Z. Gardian, I. Kutá Smatanová and Z. Franta

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Lipopolysaccharide recognition by human surfactant protein D

W. A. Neale, J. Madsen, H. Clark, A. Shrive and T. Greenhough

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Characterization of metal carboxylates relevant for degradation of oil paintings by complementary XRPD and ssNMR

R. Barannikov, S. Švarcová, E. Kočí, P. Bezdička, L. Kobera, J. Rohlíček and J. Plocek

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Meaning of Wenzel Jamnitzer's treatise Perspectiva corporum regularium (Nürnberg, 1568) and its relationship to history of modern science

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The crystal structure of the new mineral devilliersite, Ca₄Ca₂Fe₁₀³⁺O₄[(Fe₁₀Si₂)O₃₆]

B. Krüger, H. Krüger, I. O. Galuskina, E. Galuskin and Y. Vapnik

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Formulation of clay refractory bricks: influence of the nature of chamotte and the alumina content in the clay

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Structural analysis of ilmenite concentrates treated by acid-assisted high-energy ball milling

T. I. García-Manzano, J. A. Henao-Martínez, D. M. Cañas-Martínez and J. A. Pedraza-Avella

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Investigation of structural phase transitions and superionic property of a Vanthoffite mineral, Na₆Co(SO₄)₄

A. Dutta, D. Swain and T. N. Guru Row

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Raman, crystallographic and chemical characterization of roméite-group minerals

G. A. de Carvalho Lopes, D. Atencio and M. B. de Andrade

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Cd₄Te₅O₁₄, consisting of [Te₅O₁₄] chains, a novel structure element for oxidotellurates(IV)

F. Eder and M. Weil

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Water-induced variety of arsenic(III) oxide intercalates with alkali chlorides

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Study of the NdO_1.5–TiO₂–ZrO₂ ternary system of potential matrices for the immobilization of actinide wastes

A. S. Ulanova and M. S. Nikolsky

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Ni₂MnGa shape-memory alloy studied by X-ray diffraction measured in situ in tension

P. Cejpek, K. Mathis, D. Drozdenko, R. Colman, O. Heczko and L. Straka

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⁵⁷Fe Mössbauer spectroscopy study of the Fe-bearing Ge,Ga-rich synthetic tourmalines

O. A. Anosova, K. V. Frolov, T. V. Setkova and E. Yu. Borovikova

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Co-crystal structure of a dinuclear (Zn–Y) and a trinuclear (Zn–Y–Zn) complex derived from a Schiff base ligand

I. E. Thiam, M. L. Gaye, J. A. Ellena, M. Sarr, M. Diop, N. Alvarez and A. H. Barry

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Copper(II) and zinc(II) complexes based on azo Schiff base ligand: synthesis, crystal structure and photoisomerization study

S. Slassi, A. El-Ghayoury, M. Aarjane and A. Amine

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Geopolymers based on some clay from Burkina Faso: preparation and characterization

S. Ouattara, B. Sorgho, L. Zerbo, Y. Sawadogo, M. Sawadogo, M. Seynou and P. Blanchart

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Impact of dopant type (Tm, Co and Mn) and doping method on the local and statistical structure of framework whitlockite-type Ca₃(VO₄)₂ crystals. New crystal-chemical effects

G. Kuz'micheva, I. Kaurova and L. Ivleva

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Understanding the structure–property relationships of lead-free piezoelectric systems

A. M. Manjon-Sanz, C. Berger, C. M. Culbertson and M. R. Dolgos

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New lead- and tellurium-free thermoelectric materials: AgSn_m(Sb_xBi_1−x)Se_m+2

D. Delgado, P. Valencia-Gálvez, S. Moris and A. Galdámez

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What are the crystallographic and genetic implications of a naturally occurring polycrystal composed of two mineral phases of distinct symmetries and anionic groups? The case study of 'joint occurrence' of emerald+alexandrite polycrystals from Brazil

T. Gauzzi, L. M. Graça, M. A. L. da Silva, E. T. F. Freitas, B. B. Moreira and K. Balzuweit

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Effects upon substitution in alkali metal thallides: how far can X-ray structure determination of strongly absorbing compounds go?

S. Gärtner and V. Schwinghammer

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Investigation of the relationship between groups and subgroups in C3S's structure transition

D. Tlamsamani, M. A. Mouha and K. Yamni

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Synthesis and topotactic manipulation of layered oxysulfide CaSrMnO₂Cu_4−δS₃

V. Falkowski and S. J. Clarke

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Ag, Cu, Hg, Pt and Te substitutions in the synthetic analogue of palladseite, Pd₁₇Se₁₅: an experimental mineralogical study

F. Laufek and A. Vymazalová

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Charge density in fluorapatite, Ca₅(PO₄)₃F, from X-ray diffraction measurements on mineral and synthetic crystals

A. Huć, M. Stachowicz, D. E. Harlov, J. Parafiunk and K. Wożniak

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Crystal chemistry, phase diagrams and thermoelectric properties of the Ca–M–Co–O (M = Sr, La, Sm, Eu, Gd and Ho) systems

W. Wong-Ng, W. Laws, S. H. Lapidus, Q. Huang and J. A. Kaduk

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Crystal chemistry of halide-containing silver borates

S. Volkov, D. Charkin, M. Lev and R. Bubnova

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Imidazole-based ambiphilic ligands for anion sensing, metallation and photophysical properties

S. Parveen, I. Avinash and G. Anantharaman

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Phase structure of metallothermally reduced deep-sea concretion

J. Kopeček, F. Laufek, A. Michalcová, L. Šulcová, A. Tsepeleva, E. Chmelíková, D. Nováček, N. H. Vu, P. Dvořák and P. Novák

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Structural landscape of lanthanide coordinated polyoxometallates

S. Tewari and A. Ramanan

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Structural characterization of liposomes using integrated methods of HPLC/AF4, UV–Vis absoprtion, refractive index, MALLS, DLS and SAXS

T.-W. Hsu, K.-F. Liao, Y.-Q. Yeh, O. Shih and U-S. Jeng

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Solution structures of intrinsically disordered dipeptide repeats studied by SAXS and molecular structure simulation

T.-C. Lin, K.-F. Liao, B.-J. Lian, K.-T. Lin, Y.-J. Chang, O. Shih, Y.-Q. Yeh, Y.-R. Chen and U-S. Jeng

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Nanostructural changes in commodity polyethylene during environmental exposure

C. J. Garvey, R. Demjaha, M. P. Weir, P. J. Halley, B. Laycock, Y.-C. Hsu, M. Impéror-Clerc and S. Rouzière

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Investigations of the precipitation microstructure in alloys, hard metal composites and powders using SANS

V. Ryukhtin, P. Strunz, A. B. Yildiz, P. Zháňal, K. Ohishi, Y. Kawamura, P. Beran and S. Bakardjieva

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R and D studies on metal oxide-based nanoparticles: structure-dependent physical and chemical properties

G. B. Sekitmen, R. B. Tosun, S. A. Tuncel and S. İde

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Revealing the metal–ligand coordination effects on the structure modifications for balanced tensile modulus and self-healing of polyurethane films

Y.-S. Lin, C.-H. Lin, W.-R. Wu, C.-J. Su, H.-H. Chou, A.-C. Su and U-S. Jeng

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Development of reference standard for small-angle scattering measurement q calibration

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Towards a better understanding of structure–performance relation in PEMFC fuel cells based on ptychography, X-ray nanotomography and scanning small-angle X-ray scattering

C. Appel, K. Jeschonek, K. Brunnengräber, B. J. M. Etzold, M. Liebi and M. Guizar-Sicairos

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Structural analysis of antibody complexes by inverse contrast-matching small-angle neutron scattering combined with size-exclusion chromatography (SEC-iCM-SANS)

N. Sato, R. Yogo, S. Yanaka, A. Martel, L. Porcar, K. Morishima, R. Inoue, T. Tominaga, T. Arimori, J. Takagi, M. Sugiyama and K. Kato

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Small-angle X-ray scattering beamlines at the Photon Factory

N. Shimizu, H. Takagi, Y. Nagatani, K. Yonezawa, T. Mori, K. Yatabe, M. Takahashi, K. Oyama and N. Igarashi

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A pipeline for time-resolved small-angle X-ray scattering data analysis on amyloid fibrils formation in solution

T. Cheremnykh, M. Shafiq, S. Da Vela, M. Glatzel and D. Svergun

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Beam heating from a fourth-generation synchrotron source

E. Lawrence Bright, C. Giacobbe and J. P. Wright

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Azimuthal integration and crystallographic algorithms on field-programmable gate arrays

Z. Matěj, K. Skovhede, C. Johnsen, A. Barczyk, C. Weninger, A. Salnikov and B. Vinter

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High-resolution synchrotron powder diffraction with the use of a scanning 2D detector

R. Svetogorov, P. Dorovatovskii and V. Lazarenko

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The APS upgrade: new opportunities for materials and applied science

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Conceptual design of a scattering/diffraction beamline for the Russian synchrotron Ultimate Source for Synchrotron Radiation

M. Nentwich, D. Novikov, O. Seeck, T. V. Kulevoy, M. M. Borisov, I. A. Subbotin and R. A. Senin

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The BioMAX beamline for macromolecular crystallography at MAX IV

A. Gonzalez, O. Aurelius, M. Bjelčić, M. Eguiraun, I. Gorgisyan, E. Jagudin, S. Kanchugal, T. Krojer, M. Milas, J. Nan and T. Ursby

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The Chemical Crystallography Beamline P24 – status and future developments

C. W. Lehmann, C. Schäfer and C. Paulmann

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Possibilities on the Polar beamline at APS

J. Strempfer, S. Kearney, A. Khan, D. Capatina, D. Shu, R. Reininger, L. Rebuffi, Y. Choi, G. Fabbris and D. Haskel

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Hundreds of starting points for spliceosomal PPI modulators identified by crystallographic fragment screening with the F2X-Universal Library

T. Barthel, J. Wollenhaupt, G. M. A. Lima, M. C. Wahl and M. S. Weiss

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HIF-prolyl-hydroxylase 2 clinical inhibitor complex structure and XChem fragment-based screen obtained with succinate co-product used as a crystallisation tool

W. D. Figg Jr, M. A. McDonough, Y. Nakashima, R. Chowdhury and C. J. Schofield

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Updates from FragMAX, a crystallographic fragment screening platform at MAX IV Laboratory

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How guest molecules affect the self-assembly of carboxylated pillar[5]arene in its complexes

H. L. Butkiewicz, S. Kosiorek, V. Sashuk and O. Danylyuk

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Supramolecular arrangements in the crystal structures and interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings – RAHB/RAHB and RAHB/C₆ aromatic contacts

J. P. Blagojević Filipović and S. D. Zarić

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Polymorphism and structural characterization of a silver(I) coordination polymer: an inorganic polymer co-former in the preparation of curcumin-containing co-crystals

F. Scarpelli, M. La Deda, G. Di Maio, R. De Rose, I. Aiello, M. Amati and A. Crispini

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A bug in enantiomer separation: double salt formation – diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate

S. De, L. Bereczki, A. Zodge, M. Kőrösi, T. Holczbauer, E. Székely and P. Bombicz

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Structural study of clopamide drug and copper(II) complexes under different crystallization conditions

G. T. Gál, N. V. May and P. Bombicz

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Interaction between metallocene units

G. A. Bogdanovic and S. B. Novakovic

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Two sides of a molecular surface for analysis of non-covalent interactions

A. V. Vologzhanina and A. A. Korlyukov

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Synthesis and supramolecular analysis of novel purine alkaloid co-crystals with trimesic and hemimellitic acids

M. Gołdyn, D. Larowska, E. Bartoszak-Adamska and W. Nowak

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Tailoring crystal structures and polymorphs of halogen-bonded supramolecular assemblies: co-crystals of hexahalogenated benzenes and 2,3,5,6-tetramethylpyrazine

R. K. El-Khawaldeh, S. S. Gunaga and D. L. Bryce

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Synthesis and single-crystal structure determination of a new mixed-metal organic–inorganic hybrid of discrete transition metal halide complexes and α,ω-diammonioalkane assembled through non-covalent intermolecular interactions: [NH₃(CH₂)₆NH₃]₄[RhCl₆][FeCl₄]Cl₄

M. Armaghan and W. Frank

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Influence of steric hindrance on hydrate formation. The case of 2,2,6,6-tetramethylpiperidine and 3,3,5,5-tetramethylmorpholine

P. Socha, B. Prus, L. Dobrzycki, R. Boese and M. K. Cyrański

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σ-hole interaction properties of divalent sulfur

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Architecture of hydrogen-bonded anionic substructure versus cation type in thiazolium hypodiphosphates

D. B. Budzikur and K. A. Ślepokura

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The crystal structure of four solvates of a bisphenol derivative

F. Mizuki, S. Gontani, T. Nakamura and S. Matsumoto

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Controlling π-stacking interactions in a series of novel heteroacene derivatives

L. K. Hiscock, L. Dawe and K. Maly

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The first supramolecular consideration on crystal of DFMO – promising antiviral and anticancer pan-drug

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EIGER2 CdTe detectors for hard X-ray research under extreme conditions

T. Donath, M. Burian and S. Brandstetter

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Completeness of data in XRD experiments using diamond anvil cell

D. Tchoń and A. Makal

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Pressure dependence of crystal and molecular structure and NLO response of L-Arg homologue salts

P. Rejnhardt, J. K. Zaręba, A. Katrusiak and M. Daszkiewicz

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Reinvestigation of site disorder in dense ice by in situ neutron diffraction techniques

K. Yamashita, K. Komatsu, S. Klotz, O. Fabero, M. T. Fernández-Díaz, J. Abe, S. Machida, T. Hattori, T. Irifune, T. Shinmei, K. Sugiyama, T. Kawamata and H. Kagi

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Uniaxial pressure in a high-resolution X-ray diffraction environment

V. E. S. Frehse, G. A. Lombardi, J. C. Corsaletti Filho, C. Adriano, R. D. dos Reis and G. A. Calligaris

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In situ XRPD of the synthesis of corundum from boehmite during ball milling

T. Rathmann, H. Petersen, S. Reichle, M. Etter, A. P. Amrute, W. Schmidt and C. Weidenthaler

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Polyamorphization-induced superconductivity in Sb₂Se₃

W. Yang and K. Zhang

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New materials development utilizing mechanochemical synthesis

P. Q. H. Nguyen, W. McKenzie, D. Zhang, J. Xu, R. Rapp, J. P. Bradley and P. Dera

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Exploring the high-pressure b.c.c. alloy phase of topological insulator PbBi₄Te₇: synchrotron X-ray diffraction measurement and DFT simulations

B. Chakraborty, S. Sura and N. Garg

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Research on pressure-induced phase transitions using multiple synchrotron X-ray techniques: from crystalline to non-crystalline samples

L. Wang and A. H. Liu

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Polymorphic tuning of a flexible organic crystal optical waveguide

T. Feiler, B. Bhattacharya, A. Michalchuk, S.-Y. Rhim, V. Schröder, E. List-Kratochvil and F. Emmerling

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Mechanical flexibility in 1D coordination polymer crystals

B. Bhattacharya, A. Michalchuk and F. Emmerling

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Mechanical-bending-induced fluorescence enhancement in plastically flexible crystals of a GFP chromophore analogue

B. Bhattacharya, D. Roy, S. Dey, A. Puthuvakkal, S. Bhunia, S. Mondal, R. Chowdhury, M. Bhattacharya, M. Mandal, K. Manoj, P. K. Mandal and C. Malla Reddy

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Metal-like ductility and malleability in organic plastic crystals

A. Mondal, B. Bhattacharya, S. Das, S. Bhunia, R. Chowdhury, S. Dey and C. Malla Reddy

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The organization of a stable pre-crystallization phase from oligomers in lysozyme solution with different precipitates and thin film formation at the air–liquid/air–substrate interfaces from the crystallization solutions

M. Marchenkova, K. Ilina, A. Boikova, P. Konarev, A. Seregin, Y. Dyakova, Y. Pisarevskiy and M. Kovalchuk

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The formation of pre-crystallization oligomers in protein solutions during crystal growth

K. B. Ilina, A. S. Boikova, M. A. Marchenkova, P. V. Konarev, Y. V. Pisarevskiy, Y. A. Dyakova and M. V. Kovalchuk

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Study of the behaviour of lysozyme oligomers in solutions by the molecular dynamics method at different temperatures

I. V. Kordonskaia, V. I. Timofeev, Y. A. Dyakova, M. A. Marchenkova, Y. V. Pisarevskiy and M. V. Kovalchuk

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Evolution of heterogeneity and gelation of poly(N-isopropylacrylamide) aqueous solution at a temperature below cloud point

A. Shundo, T. Kogo, C. Wang and K. Tanaka

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Study of the intercalation of a fullerene derivative into ordered phases of a liquid crystalline polymer

C.-A. Wang, J. Ruan and U-S. Jeng

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Substitutional doping of trirutiline transition metal antimonates, MSb₂O₆

S. Patel, H.-B. Kang, H. Maynard-Casely and T. Söhnel

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Tuning expansion and phase transition behaviour in the scandium tungstate family

C. Lind-Kovacs, L. Lovings and D. Dietzel

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Phase transition in CePt₂Al₂

P. Doležal, E. Duverger-Nédellec, Z. Mičková, P. Proschek, K. Illková, S. Daniš, K. Bartha and P. Javorský

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Short-range charge-density wave order in La_1.88Sr_0.12CuO₄ under uniaxial pressure

R. Frison, J. Küspert, Q. Wang, N. B. C. Christensen, J. Choi, O. Ivashko, M. von Zimmermann, T. Kurosawa, N. Momono, M. Oda and J. Chang

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Atomic mechanisms for the formation of charge-density waves in three-dimensional electronic crystals

S. van Smaalen, S. Ramakrishnan and S. Ramakrishnan

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Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD

F. R. Estrada, L. Galão and D. Garcia

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Temperature- and time-resolved XANES studies of novel valence tautomeric cobalt complex

S. O. Shapovalova, A. A. Guda, M. P. Bubnov, V. K. Cherkasov, Y. V. Rusalev, V. V. Shapovalov and A. V. Soldatov

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Structural peculiarities of bismuth-containing RFe₃(BO₃)₄ (R = Ho, Y, Sm, Nd)

E. S. Smirnova, O. A. Alekseeva, A. P. Dudka, I. A. Verin, V. V. Artemov, D. N. Khmelenin, I. A. Gudim, K. V. Frolov and I. S. Lyubutin

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Modelling of lattice thermal expansion close to phase transitions: a DEA model extension

T. M. Gesing, L. Robben and M. M. Murshed

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Preferences of chirality and polarity in triglycine sulfate crystals

Y. Terasawa, T. Kikuta, M. Ichiki, S. Sato, K. Ishikawa and T. Asahi

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Crystallography of silicon element: stable and metastable crystalline forms

A. Courac (Kurakevych)

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Crystal structure of protic ionic liquids and their hydrates

M. P. Hassett, H. Brand, J. Binns, A. V. Martin and T. L. Greaves

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Negative linear, in-plane zero and phase-transition-induced negative volume expansion in cranswickite-type MgSO₄·4D₂O

J. M. Meusburger, K. A. Hudson-Edwards, C. C. Tang, E. Connolly, R. A. Crane and A. D. Fortes

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Two stages in one-step spin crossover in [Fe(bbtr)₃](CF₃SO₃)₂

M. Książek, M. Weselski, J. Kusz and R. Bronisz

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Nitrile orientation versus crystal lattice as a tool for tuning the spin crossover properties in the one-dimensional coordination polymers [Fe(ebtz)₂(RCN)₂](BF₄)₂ (RCN = nitrile)

J. Kusz, M. Książek, M. Kaźmierczak, A. Tołoczko, M. Weselski and R. Bronisz

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Operando PXRD and PDF investigations of disordering in NaCrO₂–CrO₂

C. L. Jakobsen, B. P. Andersen and D. B. Ravnsbæk

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Electrochemically driven phase transitions in crystallographically challenged electrode materials for rechargeable batteries

M. A. Karlsen and D. B. Ravnsbæk

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Crystal structures and phase transitions of the methylammonium tin halide perovskites

Y. Fujihisa, M. Takahashi, M. Hagiwara, S. Torii, T. Kamiyama, T. Ohhara and Y. Noda

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Synthesis, crystal structure and catalytic activity of a new organic–inorganic hybrid cobalt phosphite

M. Akouibaa, N. Hamdi, R. Ouarsal, S. Rakib, M. Lachkar and B. El Bali

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Crystallographic studies of the spin state transition of three Fe^II metallogrids: thermal versus ultra-fast photoswitching

J. J. Velazquez-Garcia, K. Basuroy, D. Storozhuk, J. Wong, S. Demeshko, F. Meyer, R. Henning and S. Techert

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Phase transformations in Ti–Nb–Zr–Ta–O beta titanium alloys with high oxygen and reduced Nb and Ta content

D. Preisler, J. Stráský, P. Harcuba, T. Košutová, M. Dopita, M. Janovská, M. Hájek and M. Janeček

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Crystallization and nucleation study of transition metal struvite and related compounds

S. Karafiludis, T. M. Stawski and F. Emmerling

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α-phase lamellae orientation relationship in metastable β titanium alloys

P. Harcuba, J. Šmilauerová and V. Holý

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Advances in the parameter space concept for crystal structure determination – a maximum resolution study

M. Zschornak, C. Wagner, M. Nentwich, D. C. Meyer and K. Fischer

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High-pressure CO₂ for lipid-mediated cocrystallization of theophylline and nicotinamide

Y. Tatsumi, Y. Hao and Y. Shimoyama

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GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data

M. P. Kainz, L. Legenstein, V. Holzer, S. Hofer, M. Kaltenegger, R. Resel and J. Simbrunner

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Towards real-time analysis of liquid jet alignment in SFX

J. Patel, A. Round, A. Peele, A. Mancuso and B. Abbey

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An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films

J. Simbrunner, B. Schrode, J. Domke, T. Fritz, R. Forker and R. Resel

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Development of a microspectrophotometer for the macromolecular crystallography beamline at the Photon Factory, Japan

M. Hikita, Y. Yamada, N. Matsugaki, M. Hiraki and T. Senda

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Growth of protein crystals in high-strength hydrogels with the dialysis membrane

T. Naruse, K. Hamada, H. Adachi, T. Nagasawa, N. Kunimune, M. Murata, Y. Mori and S. Sugiyama

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Development of reciprocal-space mapping software for single-crystal diffraction

Y. Ishikawa, R. Kiyanagi, T. Ohhara, A. Nakao, K. Munakata, K. Moriyama and Y. Noda

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Identifying problems in your single-crystal diffraction data

R. I. Cooper and D. J. Watkin

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Application of result of atoms and centrosymmetric cubic space groups for sharpening of Patterson function

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An attempt to find the use of atomic scattering factors and centrosymmetric cubic space groups: two choices of random phases in direct methods

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Complex atomic fine structure in the phase domain: exciting opportunities and challenges

C. Q. Tran, C. T. Chantler, T. Kirk, M. H. Dao, P. Di Pasquale, J. Ceddia, Z. Barnea, M. de Jonge, C. Kewish and D. Paterson

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Dispersion refinements in the range of absorption edges

F. Meurer, F. Kleemiss, O. V. Dolomanov, V. Vukovic, H. Puschmann, N. Peyerimhoff, C. Hennig and M. Bodensteiner

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Solving self-absorption in fluorescence

R. M. Trevorah and C. T. Chantler

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X-ray absorption spectroscopy study of metal–organic frameworks functionalized by Pd: formation and growth of Pd nanoparticles

E. Kamshyova, A. Skorynina, A. Lazzarini, A. Bugaev, U. Olsbye and A. Soldatov

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High-accuracy determination of photoelectric cross sections, X-ray absorption fine structure and nanostructure analysis of zinc selenide using the X-ray extended range technique

D. Sier, G. P. Cousland, R. M. Trevorah, R. S. K. Ekanayake, C. Q. Tran, J. R. Hester and C. T. Chantler

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Facile synthesis of nano-structure LiCoPO₄@UiO-66 particles and its in situ XAS, structural properties and electrochemical characterization for lithium batteries

A. M. Aboraia, V. Shapovalov, A. Guda, V. Butova and A. V. Soldatov

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Mapping the thermo-induced valence tautomerism in cobalt dioxolane single crystals

L. Leroy, L. G. Pimenta, L. F. Calazans, M. A. Ribeiro, F. A. Lima, S. Alexandre, D. A. Shultz, M. Chergui and C. B. Pinheiro

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Crystal structure of zeolite A solved by precession electron diffraction tomography

J. I. Tirado, J. L. Jorda and P. P. Das

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Scipion-ed: a workflow-based and self-documenting program for 3D-ED data processing

V. E. G. Bengtsson, J. M. de la Rosa-Trevin, L. Pacoste, G. Hofer, H. Xu and X. Zou

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Model dependence (IAM versus TAAM) of B factors – cases of X-ray and electron diffraction

B. Gruza, C. Jelsch and P. M. Dominiak

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On the quality of three-dimensional electron diffraction data for direct location of guest molecules in open-framework materials

M. Ge, Z. Huang, H. Xu and X. Zou

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Utilizing Scipion-ED for 3D-ED data processing

L. C. Pacoste, V. E. G. Bengtsson, J. M. de la Rosa-Trevín, G. Hofer, H. Xu and X. Zou

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Analysis of electrostatic interaction energies in complexes of IFIT5 proteins with RNA via UBDB+EPMM method

U. A. Budniak and P. M. Dominiak

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Prospects for improved quantitative electron diffraction

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Polymorphism within molecular systems revelaed by 3D electron diffraction

E. T. Broadhurst

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Unravelling unforeseen disorders in silicates with 3D electron diffraction

J. Cho, X. Zou and T. Willhammar

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Advances

Recently published Advances articles are given below.

Identification of a coherent twin relationship from high-resolution reciprocal-space maps S. Gorfman, D. Spirito, G. Zhang, C. Detlefs & N. Zhang (2022). Acta Cryst. A78, 158-171.

Objective crystallographic symmetry classifications of a noisy crystal pattern with strong Fedorov-type pseudosymmetries and its optimal image-quality enhancement P. Moeck (2022). Acta Cryst. A78, 172-199.

Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering K. Lyon & J. Rusz (2021). Acta Cryst. A77, 509-518.

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement L. Midgley, L. J. Bourhis, O. V. Dolomanov, S. Grabowsky, F. Kleemiss, H. Puschmann & N. Peyerimhoff (2021). Acta Cryst. A77, 519-533.

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