Acta Crystallographica Section A
Acta Crystallographica
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Volume 80| Part a1

ISSN: 2053-2733

August 2024 issue

Abstracts of the 34th European Crystallography Meeting

Padova, Italy, 26-30 August 2024

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abstracts

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Order from disorder: towards molecular architecture of the muscle Z-disk assembly by integrative structural biology

K. Djinović Carugo

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Structural biology in drug discovery through the (orange) years

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Reinventing the role of synchrotron powder diffraction

B. Hinrichsen, M. W. Terban and J. Drnec

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A quantum crystallography journey to phase space

S. Yu and J.-M. Gillet

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Probing selectivity in sugar transport proteins

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On the role of silica in the origin of life and primitive life detection

J. M. Garcia-Ruiz, W. Bach, H. Coelfen, M. van Zuilen, R. Saladino, E. di Mauro, C. Jenewein and B. M. Bizzarri

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Pressure-induced suppression of structural distortions manifested in group–subgroup relationships

K. F. Dziubek, M. Ceppatelli, M. Serrano-Ruiz, M. Morana, D. Scelta, G. Garbarino, T. Poręba, V. Svitlyk, M. Mezouar, A. Sukserm, T. Bovornratanaraks, U. Pinsook, S. Scandolo, R. Bini and M. Peruzzini

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Combining mechanochemistry and structural analysis for the design of nanocrystalline reticular materials

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In situ diffraction: elucidation of mechanochemical reactions of inorganic materials in a ball mill

C. Weidenthaler

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Quantum crystallography for studying dynamics and disorder in crystals

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What's next in computing – in bits, AI and qubits?

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The evolution of crystallographic software tools and their efficacy in teaching endeavours

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Comprehensive study of complex metallic and multi-component alloys using electron crystallography methods

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Crystals that can self-heal

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Silico-ferrites of calcium and aluminium (SFCAs) – complex cation substitutions, twinning, polysomatism and polytypism

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A path paved with crystals

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Crystals under stress: from mineral inclusions to diamond anvil cells (and back)

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Disentangling coupled degrees of freedom in quantum materials

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Crystallography with the people

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Metal ion activation and DNA recognition by DR2539, the manganese sensor in Deinococcus radiodurans

C. Mota, M. Webster, M. Saidi, U. Kapp, C. Zubieta, G. Giachin, J. A. Manso and D. de Sanctis

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Where to start: the dynamic adventure of identifying start codons in mRNAs

I. S. Fernández

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Human PLD3 structure reveals insight into 5′-exonuclease-mediated nucleic acid degradation

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An integrated structural approach to eukaryotic FeS helicases

M. Kanade, A. Longo, G. Cortone, L. M. R. Napolitano, R. Hegde, L. Koziej, M. Jaciuk, S. F. Rudiaz, M. A. Graewert, T. C. R. Miller, S. Glatt and S. Onesti

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An in-depth structural and dynamic look at the specific enzymatic characteristics of TREX1 unveils its varied functions in processing both RNA and DNA/RNA hybrids

K. W. Huang, C. Y. Wu, S. I. Toh, T. C. Liu, C. I. Tu, Y. H. Lin, A. J. Cheng, Y. T. Kao, J. W. Chu and Y. Y. Hsiao

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Fantastic SSBs and where to find them

I. Cormack, E. Pohl and B. Striberny

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A novel mechanism of bacterial transcription initiation under HelD-mediated protection

J. Dohnálek, T. Kovaľ, N. Borah, P. Sudzinová, B. Brezovská, H. Šanderová, A. Křenková, M. Hubálek, M. Trundová, K. Adámková, J. Dušková, M. Schwarz, J. Wiedermannová, L. Krásný and T. Kouba

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NucleoFind: a deep-learning network for interpreting nucleic acid electron density

J. Dialpuri, J. Agirre, K. Cowtan and P. Bond

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A genome-wide in silico motif scan to identify functional clustering

A. Chakraborty and M. S. Madhusudhan

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NF-Y acts as a molecular platform to guide the binding of the ER stress response factor to the ER-stress elements ERSE and ERSE II. A case of molecular 'asymmetric symmetry'

M. Tiberi, A. Chaves-Sanjuan, R. Mantovani, L. Sassi, A. F. Sala, N. Gnesutta and M. Nardini

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Insights into the molecular mechanism of ParABS system in chromosome partition by HpParA and HpParB

Y.-J. Sun, C.-H. Chu, M.-G. Lin and C.-D. Hsiao

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Structural and target DNA-binding studies of Grainyhead/CP2 transcription factors

U. Heinemann, Q. Ming, Y. Roske, M. Rutkiewicz and J. Wang

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Co-crystallization of DNA sequences, from the promoter regions of genes responsible for the development of degenerative diseases, with fluorescent markers and ligands

H. I. Sbirkova-Dimitrova, R. Rusev, B. L. Shivachev and C. Gerginov

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Structural insights into RNA-guided DNA insertion of type V CRISPR-associated transposons

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tRNAslational control of eukaryotic gene expression

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Structural analysis of Bak in complex with Pxt1, a noncanonical BH3-only protein

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Structural snapshot of amyloidogenic light chain in an open dimeric conformation

I. Polsinelli, S. Puri, A. Gadda, L. Broggini, M. Nuvolone, G. Palladini, L. Anastasia, C. Pappone and S. Ricagno

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Structural basis for regulation of RpoS turnover by phosphorylation and ClpXP anti-adaptors

A. Deaconescu, C. Brugger, J. Schwartz, V. Dorich, S. Srirangam, S. Novick, S. Tong, J. Hoskins, N. Majdalani, R. Kim, M. Filipovski, P. Griffin, S. Wickner and S. Gottesman

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Structural insights into polymorphic toxin–immunity pair system of Bacillus subtilis

C. Singh, S. Kaundal, A. Deep, R. Rohilla, M. Velusamy and K. G. Thakur

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Extensive substrate recognition by streptococcal antibody-degrading enzymes

A. S. L. Sudol, J. Butler, D. P. Ivory, I. Tews and M. Crispin

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Structural basis for NanoLuc luciferase action

M. Marek, M. Nemergut, D. Pluskal, J. Horackova, T. Sustrova, T. Barta, M. Toul, Z. Prokop, D. Bednar, Y. L. Janin and J. Damborsky

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Structural insights into cell septation in Mycobacterium tuberculosis

G. Carloni, Q. Gaday, D. Megrian, M. Martinez, M. Kalonyi, B. Sokolova, M. Ben Assaya, P. Legrand, A. Haouz, A. M. Wehenkel and P. Alzari

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Investigating UV damage in cataract formation with serial crystallography

J. Hill, Y. Nyathi, H. Ginn and B. Yorke

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Mapping the reaction coordinates of proteins using time-resolved and multi-temperature X-ray crystallography

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Fixed-target time-resolved serial crystallography at a synchrotron and XFEL using photocages

S. Jaho, J. A. R. Worrall, M. A. Hough and R. L. Owen

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Ultrafast structural changes direct the first molecular events of vision

M. J. Rodrigues, T. Gruhl, T. Weinert, Schertler Group, Nango Group, Neutze Group, Nogly Group, SwissFEL Group, SACLA Group, Standfuss Group, V. Panneels and G. F. X. Schertler

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Serial crystallography on PETRA III beamline P11

H. Taberman, S. Chatziefthymiou, V. Delsoglio, A. Grebentsov, A. Gruzinov, O. Merkulova, G. Pompidor, S. N. Potturu, J. Song, A. Henkel, P. Middendorf, A. Tosltikova, T. A. White, D. Oberthür and J. Hakanpää

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Study of the conformational dynamics of a bacterial photoactivated adenylate cyclase

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Serial microsecond crystallography at ESRF-EBS

J. Orlans, S. Rose, S. Basu and D. de Sanctis

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Work with serial crystallography data from CrystFEL and xia2.ssx in CCP4 suite

M. Malý, J. Beilsten-Edmands, S. McNicholas, J. Stubbs and I. Tews

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Iinfluencing the reaction pathway in solid-state Diels–Alder cycloaddition using a vinyl substituent

N. Sitshwele and M. A. Fernandes

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Sample preparation for routine and advanced structural biology, including serial data collection and microED

P. D. Shaw Stewart, S. Kolek, J. Stubbs and P. Baldock

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Droplet microfluidics for uniform microcrystallization and rapid mixing

J. Stubbs, R. Bolton, M. Malý, S. Basu, J. Orlans, D. de Sanctis, P. D. Shaw Stewart, A. M. Orville, I. Tews and J. West

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Development of time-resolved structural analysis environment on SPring-8 BL41XU

N. Yano, H. Okumura, S. Baba, T. Kawamura, H. Murakami, T. Masunaga, N. Nuemket, J. Kang, T. Hosaka, K. Hasegawa, M. Yamamoto, E. Nango and T. Kumasaka

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Introducing MicroMAX: advanced beamline for serial crystallography and time-resolved studies

M. Bjelčić, A. Benedictsson, C. M. Casadei, A. Cehovin, M. Chenchillyan, M. Eguiraun, I. Gorgisyan, E. Jagudin, M. Kepa, T. Krojer, F. Leonarski, M. Milas, J. Nan, A. Nardella, L. Roslund, A. Gonzales and T. Ursby

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Scientific opportunities for SSX on MX beamlines at ALBA

X. Carpena, I. Crespo, D. Garriga, F. Gil-Ortiz, N. González, R. Valcárcel, C. Colldelram, I. Šics, M. Quispe, R. Boer and J. Juanhuix

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The SPB/SFx instrument at the European XFEL – capabilities and scientific use cases for room-temperature dynamics

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Exploring serial crystallography for capturing Michaelis complexes of a glucuronyl esterase involved in lignocellulose degradation

G. Wehlander, S. Mazurkewich, L. Lo Leggio, J. Larsbrink and G. Bränden

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SSX and SFX probe the cyanobacterial FutA iron binding protein by X-ray induced photoreduction and reveal a switch for Fe^II/Fe^III binding

R. Bolton, J. Stubbs, M. Machelett, D. Axford, M. Malý, A. Royant, T. E. Schrader, G. Evans, H. Suigimoto, T. Tosha, J. Worrall, M. Hough, R. L. Owen and I. Tews

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Crystals in living insect cells: of detection, serial diffraction and genuine co-factor discovery

J. M. Lahey-Rudolph, J. Boger, R. Schönherr and L. Redecke

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Integrated sample preparation, characterization and delivery for room-temperature serial crystallography at the European XFEL

E. Round and Sample Environment and Characterization Group

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Current status of microspectroscopic systems for the macromolecular crystallography beamline AR-NW12A at the Photon Factory

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

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Structural dynamics of a B12-dependent photoreceptor

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Advancing serial crystallography: comparative analysis of low- and high-energy data collection

D.-H. Gu, S. Jaho, D. Axford and R. L. Owen

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The micro/nanofocus crystallography beamline VMXm at Diamond Light Source

A. J. Warren, J. Trincao, A. D. Crawshaw, G. Duller and G. Evans

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Deep learning algorithms in single-particle analysis by cryo-electron microscopy

C. O. S. Sorzano, D. Herreros and J. M. Carazo

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Advancing protein complex analysis with AI and electron diffraction

S. V. Matinyan, P. Filipcik, E. van Genderen and J. P. Abrahams

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Quantum-based atomic model refinement becomes reality in Phenix

P. V. Afonine, M. Biczysko, H. Gökcan, O. Isayev, H. Kruse, N. W. Moriarty, A. E. Roitberg, M. P. Waller and R. Zubatyuk

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Using deep learning predictions reveals large number of register errors in PDB deposits

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Guiding structural model predictions with experimental information towards dynamics and assemblies with VAIRO

J. Triviño, E. Jiménez, I. Caballero and I. Usón

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Moorhen: interactive model building on the web

F. Sanchez Rodriguez

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Direct real-space determination of atomic parameters from inhomogeneous cryo-EM and crystallographic maps

A. G. Urzhumtsev, N. L. Lunina and V. Y. Lunin

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Dui2, the new graphical user interface for DIALS

L. Fuentes-Montero, D. Waterman and G. Evans

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Tuning LLMs to predict a protein's 3D structure

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The next generation of AlphaFold: accelerating structural biology research

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Leveraging deep learning for smart sample alignment

A. V. Luebben and J. Luebben

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Introducing the next major release of CCP4: what's new?

V. Uski, C. Ballard, M. Fando, R. Keegan, E. Krissinel, D. Waterman and J. Wills

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DiffEMA: diffusion-based generative network for protein model local quality assessment and auto-completion

H. Khachatryan, C. Wild and F. von Delft

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Sialoglycan binding triggers spike opening in a human coronavirus, and a high-resolution crystal structure of anti-FLAG M2 in complex with a FLAG peptide

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Structures of bacillithiol and mycothiol disulfide reductases of bacilli and mycobacteria

M. Hammerstad, M. L. Karlsen, J. Gutiérrez-Fernández, I. Gudim and H.-P. Hersleth

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Structure-based drug design for new therapies for leishmaniasis and Chagas disease

E. Pohl, A. M. Silber, S. Freitag-Pohl and K. Sowerby

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Structural vaccinology against emerging pathogens

V. Napolitano, F. Squeglia, E. Kramarska, A. Ruggiero, M. Romano and R. Berisio

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Targeting the sphingolipid biosynthesis pathway of protozoan parasites as drug targets

D. Cazzola, E. Pohl and C. Mueller-Dieckmann

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Supramolecular synthesis, crystallization and co-crystallization of combination drugs for the inhibition of mycobacteria species

I. B. Setshedi and R. C. Chokwe

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Structure-based IgE-epitope investigation of the major cat allergen Fel d 4

N. Todorovic, D. Trifonova, M. Curin, L. Schooltink, T. Sagmeister, C. Grininger, N. Gottstein, R. Kiss, T. Pavkov-Keller, A. Karaulov, R. Valenta and W. Keller

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Protein–ligand interactions with the Dianthus screening platform

S. Freitag-Pohl, D. Gasparikova, A. M. Butler, C. E. Hunter, K. V. Sowerby and E. Pohl

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Structural characterization of thioredoxin reductase from Cryptosporidium parvum and its interaction with auranofin

F. Gabriele, J. Bogard, M. Ardini, M. Palerma, X. M. Che, R. Ippoliti, D. Williams and F. Angelucci

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Structural and biophysical characterization of antigen–antibody complexes

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Structural perspective into rabies virus neutralization

A. Kedari and I. Rissanen

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The structure of Vibrio cholerae transcription complexes reveal how one-component signal transduction factors ToxR and TcpP activate virulence genes

A. Alcalde i Jiménez, A. Canals, C. Machón, M. Fàbrega-Ferrer, M. Muriel, S. Pieretti, R. Pérez-Luque, E. S. Krukonis and M. Coll

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New structural insights into bacterial colonization by Vibrio cholerae

H. V. Sørensen, M. Monserrat-Canals, K. Bjerregaard-Andersen and U. Krengel

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Fragment-based inhibitor development to fight shigellosis

A. Heine, M. Gárdonyi, C. Hasewinkel, J. Wallbaum, J. Wollenhaupt, M. S. Weiss, G. Klebe and K. Reuter

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X-ray crystallography deciphers the inhibition of thione-based compounds on NDM-1 β-lactamase

F. Vascon, M. Bersani, E. Gianquinto, A. Legru, F. Verdirosa, L. Gavara, D. Tondi, F. Spyrakis, L. Lazzarato, J.-F. Hernandez, J.-D. Docquier and L. Cendron

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Structural basis for the differential toxicity of cholera toxin and heat-labile enterotoxin

N. Mojica, F. Kersten, A. Serrano, J. B. Helm, G. Cordara, K. Teter and U. Krengel

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Investigating the effect of neurodevelopmental disorder missense variants on cognitive function with Drosophila

A. Koutská, T. Koníková, P. Havlíčková, I. Kutá-Smatanová and M. Fencková

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From uncertainty to molecular mechanism: missense mutations in BRAF and MAP2K1 in cognitive disorders

P. Havlickova, A. Koutska, I. Kuta-Smatanova and M. Fenckova

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Crystal structure of the effector/metaeffector pair SidL/LegA11 from Legionella pneumophila

D. M. Machtens, J. M. Willerding, S. Eschenburg, S. R. Shames and T. F. Reubold

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Open and closed conformations of a sub-80 kDa Chagas vaccine candidate defined by a cryoEM led integrative approach

S. Batra and I. Campeotto

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Evolutionary adaptation to oxygenolytic catalysis

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Time-resolved serial crystallography and spectroscopy on earth with the XFEL Hub at Diamond

P. Aller, A. Shilova, R. Bosman, J. J. A. G. Kamps, T. Zhou, J. Sanchez-Weatherby, M. Hough and A. M. Orville

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Oxidative damage on Mo/W formate dehydrogenases and their innate protection mechanism

G. Vilela-Alves, A. R. Oliveira, R. R. Manuel, A. Viegas, K. Klymanska, N. Pedrosa, C. Léger, V. Fourmond, F. Biaso, P. Carpentier, B. Guigliarelli, I. C. Pereira, M. J. Romão and C. Mota

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Unveiling the molecular mechanism of tumor-associated antigen recognition by Bacteroides caccae

F. Trovão, A. Candeias, C. Soares, A. S. Grosso, F. Marcelo, B. Pinheiro, A. S. Palma and A. L. Carvalho

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A family portrait of L-asparaginases taken by crystallography

M. Jaskolski, M. Gilski, J. Loch and A. Wlodawer

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Crystal structure of GajB protein in Gabija anti-phage defense

H. Oh, J. Koo and E. Bae

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The effect of R518W mutation on the function of NPC1 cholesterol transport: molecular dynamics simulation study

H.-J. Yoon, J. Jeong, S. Jang and H. H. Lee

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Metagenomic mining for cold-adapted phage enzymes

A. Wiseman, E. Pohl and A. Wipat

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Alcohol dehydrogenases as model enzymes to investigate nucleotide cofactor specificity

G. Gabellini, S. Fanti, M. Meloni, B. Giuntoli, L. Piccinini, F. Licausi, P. Trost, M. Zaffagnini and S. Fermani

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Crystallographic structure of whole nsp14 from SARS-CoV-2 stabilised by a nanobody

P. Gauffre, A. Gaubert, B. Canard and F. Ferron

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Structure and allosteric regulation of the inosine 5′-monophosphate-specific phosphatase from Saccharomyces cerevisiae

S. Byun, C. Park, J.-Y. Suh, C.-P. Witte and S. Rhee

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Multiple high-resolution structures providing the insights of glucose tolerance in GH1 family β-glucosidases

A. B. Suryawanshi, R. K. Bedi, M. Pawar, S. Noronha and P. Bhaumik

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Discovery of a novel iron–copper–sulfur cluster in a glucose–methanol–choline (GMC) oxidoreductase

E. A. Andreeva, C. Liu, W. Versantvoort, A. Pol, H. J. M. Op den Camp and T. R. M. Barends

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Structure-based design and optimization of fungal lipases to improve substrate binding and enzyme activity

J.-Y. Suh, C. Park and J. Y. Choi

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Biochemical and structural insights on pH-dependent cooperativity of glutamate dehydrogenase in Saccharomyces cerevisiae

A. Banerjee, B. K. J. Godsora, P. Das and P. Bhaumik

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Structure-guided improvement of glucose tolerance and catalytic efficiency of β-glucosidase from Clostridium thermocellum for industrial bioethanol production

C. Kamale, A. Rauniyar, A. Goyal and P. Bhaumik

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Neutron structure of Leishmania mexicana triosephosphate isomerase variant E97Q reveals a possible general acid

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Unravelling the mechanism of lipid–enzyme interactions in the limbus region of lipases at atomic resolution

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Regulation pathway of photosynthetic glyceraldehyde 3-phosphate dehydrogenase

S. Fermani, R. Marotta, A. Del Giudice, L. Gurrieri, P. Trost and F. Sparla

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Method of extending rotamer libraries and its usage in protein active site studies

A. Grybauskas, A. Vaitkus, A. Merkys and S. Gražulis

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Myeloperoxidase dimerization in solution is mediated by interface glycans

U. Leitgeb, P. G. Furtmüller, C. Obinger and V. Pfanzagl

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Understanding ladderane biosynthesis: towards structural and mechanistic insights from an anammox β-ketoacyl-ACP-synthase II

P. Granatino, A. Dietl and T. Barends

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Disentangling the mechanism underlying the covalent methanesulfonyl fluoride acetylcholinesterase adduct formation and evolvement: structural and mechanistic insights into an aged-like inactive complex susceptible to reactivation by a combination of nucleophiles

J. Stojan, A. Pesaresi, A. Meden and D. Lamba

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Structural enzymology for the synthesis and functionalization of biopolymers

G. Cioci, N. Cooper, T. Laffargue, S. Ladevèze, D. Guieysse, G. Potocki-Veronese, C. Moulis and M. Remaud-Siméon

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Mgy, a novel metagenomic esterase as an excellent target for environment friendly degradation of polylactic acid

I. Kekez, E. Josić, M. Močibob, D. Mendeš and A. Maršavelski

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Enhancing structural refinement of macromolecules obtained from neutron crystallography

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Bacterial lipid transport through envelope-spanning tunnels and bridges

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Structurally encoded functional switches in neuronal signalling

M. Berbeira-Santana, C. Peregrina, K. Okuda, J. C. Zhou, M. Carrasquero-Ordaz, A. V. Roberts, A. E. Thomas, E. Haanappel, M. Chavent, K. el Omari, L. A. Baker, U. V. Nägerl, D. del Toro and E. Seiradake

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Quaternary symmetry of a prokaryotic potassium channel in both the open and closed conformation: conclusions from an information-theoretic analysis of digital TEM images

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Structure of the nonameric type III secretion export gate with bound substrate–chaperone complex

D. Gilzer, E. Baum, M. Schreiner, J. L. Kowal and H. H. Niemann

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The elusive 'slack state' of mitochondrial Complex I is stabilized by an assembly factor

A. Grinzato, L. Ferrari, R. Battistutta and G. Giachin

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Protein nucleation kinetics and polymorphic formation: the practical consequences of external influencers

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Interfacial potentials in crystallization: nucleation-resistant surfaces and focused crystallization fronts

M. Kowacz and S. Niestępski

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High-throughput nanoscale crystallisation of small molecules and pharmaceuticals

J. P. Metherall, P. A. Corner, J. F. McCabe, M. J. H Hall and M. R. Probert

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On-chip microdialysis protein crystallization with the MicroCrys platform and in situ X-ray diffraction case studies

S. Jaho, S. J. Hjorth-Jensen, J. Salaz-Damaz and M. Budayova-Spano

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A generic cross-seeding approach to protein crystallisation

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BSA nanoparticles as innovative heterogeneous nucleants for protein crystallization

A. Calora, S. Fanti, D. Tedesco, M. Di Giosia, M. Calvaresi, G. Falini, J. Gavira and S. Fermani

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Crystallising natural products via high-throughput nanodroplet crystallisation protocols

A. Longcake, N. H. Oberlies, M. J. Hall and M. R. Probert

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Protein thermodynamic properties, crystallisation and the Hofmeister series

E. Saridakis and K. Donta

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Signalling transduction through RIPK2: how a kinase becomes a scaffold

S. Cusack and E. Pellegrini

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Helicobacter pylori drug discovery using cryoEM: targeting the evil duo of a pH-gated urea channel and a cytoplasmic urease

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Inhibition of the human mitochondrial ClpP protease as a novel strategy against multiple myeloma

M. Patrone, F. Di Pisa, L. Tosatto, P. Swuec, T. Perini, M. Resnati, E. Del Grosso, A. K. Yudin, A. D. Schimmer, S. Cenci, F. Coscia and M. Degano

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Structures of honeybee-infecting virus reveal domain functions and capsid assembly with dynamic motions

N.-C. Chen, C.-H. Wang, M. Yoshimura, Y.-Q. Yeh, H.-H. Guan, C.-C. Lin, Y.-C. Huang, S. Wakatsuki, M.-C. Ho and C.-J. Chen

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The molecular architecture of Lactobacillus S-layer: assembly interactions

C. Grininger, T. Sagmeister, N. Gubensäk, C. Buhlheller, M. Eder, A. Đordić, C. Millán, A. Medina, U. Hynönen, D. Vejzović, E. Damisch, A. Palva, W. Keller, I. Usón and T. Pavkov-Keller

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The cryoWriter – a new and reliable way of automated cryoEM grid preparation

A. Ruf, N. O. Antoniadis, N. Candia, A. Lorca Mouliaá, A. Engel and T. Braun

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Investigation of the molecular architecture of Candida auris ribosome

A. Atamas, D. Incarnato, A. Stetsenko, S. Billerbeck and A. Guskov

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Structural and functional analysis of a pore-forming toxin from Streptococcus mitis

S. B. Patil, P. Das, D. C. Badgujar and P. Bhaumik

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Unusual helical crystal packing of potassium-independent L-asparaginase from Phaseolus vulgaris

M. Gilski, J. Loch, B. Imiołczyk, I. Pieróg, J. Barciszewski and M. Jaskolski

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Cancer: when the delicate balance of oncogenes and their suppressors gets out of control by polymerization

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Bacterial cell-wall recycling and the link with antimicrobial resistance

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Acriflavine as an inhibitor of PlPro SARS-CoV-2: repurposing an old drug for a novel challenge

V. Napolitano, K. Hadian, K. Pyrc and G. M. Popowicz

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Exploring the antifungal potential of Bdf1 bromodomain inhibitors

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Development of novel inhibitor with the potential to suppress EGFR activity based upon the crystal structures of human NSDHL

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Efficient enrichment of in cellulo grown protein crystals

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Understanding the molecular basis of retinoid signalling

A. M. Butler, E. Pohl and A. Whiting

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Optimising gold pipelines for in silico PROTAC screening

W. Midgley, L. Friggeri, B. Popovic and E. Pohl

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EBNA1 PROTAC development

C. Hunter, E. Taylor-Newmann and E. Pohl

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Ex situ generation of thiazyl trifluoride (NSF₃) as a gaseous SuFEx hub

B. Li, K. Su, L. Van Meervelt, S. H. L. Verhelst, E. Ismalaj, W. M. De Borggraeve and J. Demaerel

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AlphaFold database and its impact on the crystallographic world

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Insight into structure and function of a Klebsiella phage capsular depolymerase: from a serendipitous finding to the design of active mini-enzymes against K. pneumoniae

M. Privitera, B. Maciejewska, F. Squeglia, A. Latka, S. Olejniczak, P. Switala, A. Ruggiero, D. Marasco, E. Kramarska, Z. Drulis-Kawa and R. Berisio

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Small glycomimetic serves as antagonist to viral glycoprotein HCMV UL141 to inhibit the TRAIL death receptor binding

I. Nemčovičová, J. Kóňa, M. Poláková, T. Klunda, A. Bitala, M. Benko and M. Nemčovič

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Structural and functional characterization of hyper-stable human serum albumin variants

S. De Felice, S. T. Huber, C. Buratto, A. Savio, M. Morbidelli, E. Papini, S. J. Fleishman, O. Khersonsky, A. J. Jakobi, A. Angelini and L. Cendron

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High-throughput fragment screening on the beamline P11 at PETRA III

G. Pompidor, S. Chatziefthymiou, V. Delsoglio, A. Grebentsov, A. Gruzinov, O. Merkulova, S. N. Potturu, J. Song, H. Taberman, J. Müller, H. Gieseler, A. German, F. Meirinhos, N. Eulig, M. Enders, M. Ruf, S. Glinca and J. Hakanpää

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Protein targeting to glycogen (PTG), a validated target in Lafora disease

L. Carlini, G. Trentini, A. Dalle Vedove, M. S. Semrau, A. Astolfi, M. L. Barreca, P. Storici and G. Lolli

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Application of structural insights in the molecular engineering of insulin for recombinant expression in yeast

E. Johansson, G. Schluckebier, A. S. Andersen, F. Hubálek, F. F. Kreiner, P. Kurtzhals and T. Kjeldsen

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Crystal structures of human histone deacetylase 8 in complex with novel hydroxamic acid inhibitors

M. Palerma, L. N. M. Harding, V. Z. Petukhova, F. Gabriele, M. Ardini, M. D'Addario, J. Bogard, R. Ippoliti, D. L. Williams, P. A. Petukhov and F. Angelucci

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Glucokinase and structure-based drug discovery

D. Gašparíková, E. Pohl and R. Chikhale

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ULK1 inhibition for autophagy deregulation recovery

M. S. Semrau, T. Battista, V. Sidarovich, R. Ortolan, A. Dalle Vedove, I. Manini, D. Cesselli, V. Adami, G. Lolli and P. Storici

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In search of new interactions for rhenium metal-based pharmaceutical development

F. J. F. Jacobs, J. R. Helliwell and A. Brink

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Class IIa HDAC derived peptides elucidate the promiscuous binding to myocyte enhancer factor-2 in complex with DNA

M. Chinellato, S. Perin, A. Carli, L. Lastella, B. Biondi, G. Borsato, E. Di Giorgio, C. Brancolini, A. Angelini and L. Cendron

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Crystallographic and functional studies of Kp-lin, a nano-sized protective cage from Klebsiella pneumoniae

F. Squeglia, V. Napolitano, M. Romano, M. Privitera and R. Berisio

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The molecular chaperone HtpG is a promising antigen against Mycobacterium tuberculosis

G. Barra, A. Ruggiero, F. Squeglia, M. Privitera, M. Romano, V. Napolitano and R. Berisio

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Targeting 3Cpro: a promising approach for inhibiting enterovirus D68

B. Kaščáková, H. El Kilani, R. Hilgenfeld and I. Kutá Smatanová

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Crystal structures of rhenium(V) complexes with thiosemicarbazonate ligands

D. Lucchini, N. Salvarese, C. Gobbi, M. Baron, A. Dolmella, A. Zavaroni, D. Rogolino, M. Carcelli and C. Bolzati

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How to harness In Kα radiation from a MetalJet for high-resolution experiments

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New trends in quantum crystallography: from case studies of disordered structures to archetypes

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Using aspherical Hirshfeld form factors in structure refinements against 3D ED data

E. Yörük, P. Brázda and L. Palatinus

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Uniting aspherical atom models and NoMoRe refinement in AAM_NoMoRe approach: enhanced results and server applications

H. Butkiewicz, A. Ø. Madsen, M. L. Chodkiewicz and A. A. Hoser

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Approaches to quantum chemistry using microcrystals: electron and XFEL crystallography

K. Takaba, S. Maki-Yonekura and K. Yonekura

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The effect of (not) applying symmetry constraints during refinement and using different local coordinate systems on local symmetry of atoms and atom types in the MATTS data bank

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

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Insight into α-iminoamidines: Hirshfeld atom refinement and evaluation of intermolecular interaction energies

M. V. Rodić, M. S. Nešić, M. Lozinšek and N. Radulović

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From capture to catalysis: insights from atomistic simulations into MOF and COF host–guest interactions and guest dynamics

M. Ernst and J. Hutter

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Pd^II and Pt^II complexes with N-benzylphenothiazine – Hirshfeld atom refinement and intermolecular interaction energies

M. G. Bogdanović, T. P. Andrejević, B. Đ. Glišić, D. P. Ašanin and M. V. Rodić

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Hirshfeld atom refinement for polymeric structures: MOFs and COFs

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Machine guess of scattering factors – SALTED-NoSpherA2

F. Kleemiss, L. Seiffert and D. Brüx

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The influence of wavefunction's basis set on the fit of multipole model to wavefunction

V. Ignatev and P. Dominiak

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QCrBox: unlocking (quantum) crystallography

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Neutron diffraction and quantum crystallography: tool or opportunity?

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The quest for more accurate Hirshfeld atom refinement related methods

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

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Probing the isolobal relation between Cp′′′NiP₃ and white phosphorus using multipolar modelling and X-ray restrained wavefunction fitting

F. Meurer, F. Kleemiss, C. Riesinger, G. Balazs, V. Vukovic, I. G. Shenderovich, C. Jelsch and M. Bodensteiner

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Anisotropic displacement parameters from theoretical calculations: where are we now?

A. A. Hoser, J. George, A. Ø. Madsen and M. Malinska

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Anahrmonic oscillations in the structure of NTE material 1,3-diacetylpyrene

A. Makal and A. Zwolenik

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Pressure-induced superconductors in Rb₂Mo₆Se₆

Y. Zhao, T. Lacmann, R. Heid, M. Huang, K. Glazyrin, S. Ma, S. Kulkarni, T. F. Keller, S. M. Souliou, Q. Hu, P. Gougeon, P. Gall, A. P. Petrović, M. Le Tacon, W. Yang and M. Hoesch

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Magneto-structural correlations in Ni²⁺-halide⋯halide-Ni²⁺ chains from electron charge density analysis

R. Scatena, D. Allan, P. A. Goddard and R. D. Johnson

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Understanding the electronic structure of halogen bonding with heavy pnictogen acceptor atoms: insights from charge density and DFT analysis

L. Kumar, S. D Dash, K. Rachuy, R. Herbst-Irmer, F. Topic, K. Lisac, D. Stalke, D. Cinčić, T. Friščić and M. Arhangelskis

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Extraction of quantitative information through a noncovalent interaction index (NCI) method based on extremely localized molecular orbitals

E. K. Wieduwilt, R. A. Boto, G. Macetti, J. Contreras-García and A. Genoni

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Building bridges between X-ray diffraction and NMR spectroscopy: boron electric field gradients in chlorinated carboranes

N. Graw, K. Rachuy, F. Rüttger, J. Probst, R. Herbst-Irmer, A. Krawczuk, D. Stalke and M. John

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Insights into the bonding nature of arsenic, phosphorus and sulfur ylides: an answer from quantum crystallography

Y. Balmohammadi, L. A. Malaspina and S. Grabowsky

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Crystal structure of new palladium(II) salicylate complexes with N,N-donor ligands

M. Lištiak, R. Varga, J. Kožíšek and J. Moncol

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The role of multicentric pancake bond in 2D arrays of TCNQ radicals in crystals

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Assignment of partial charges with 3D ED

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Coupling between spin and lattice in an XY-like spin-glass (Ni_0.40Mn_0.60)TiO₃

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Hirshfeld atom refinement of metal–organic framework crystal structures

M. Arhangelskis, Y. Xu, M. L. Chodkiewicz, M. Woińska, D. Trzybiński, I. Brekalo, F. Topić and K Wożniak

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The untold story of the world's most common crystal structure

S. Grabowsky and Y. Balmohammadi

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Combining molecular dynamics simulations with topological analysis of the bonding in crystalline systems

C. Ribaldone and S. Casassa

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Extended motifs of two-electron multicentre bonds (pancake bonds): from discrete dimers to 2D networks

K. Molčanov, P. Stanić, C. Hennig, F. Meurer, M. Bodensteiner, M. Virant and M. Lozinšek

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Application of quantum chemistry methods to analyse supramolecular architecture of halogen substituted anilines

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Atomic and flashy quasicrystals

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Bridging the gap between disordered and layered Li-rich high-capacity cathodes

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Charge density waves in compounds RAl_4−xGa_x (R = Eu, Sr, Ca, Ba; 0 < x < 4)

S. van Smaalen, S. Ramakrishnan, S. R. Kotla, H. Pi, B. B. Maity, J. Chen, J.-K. Bao, Z. Guo, M. Kado, H. Agarwal, C. Eisele, M. Nohara, L. Noohinejad, H. Weng, S. Ramakrishnan and A. Thamizhavel

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Unravelling proton dynamics: discovering organic ferroelectricity and the fascinating world of incommensurate phase transitions

L. Noohinejad and S. van Smaalen

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Incommensurate structures in organic–inorganic metal halides

A. Gągor and D. Drozdowski

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Incommensurate displacive and occupational modulation in the structures of [Fe_xCr_1−x(urea)₆](NO₃)₃ (x = [0, 1]) complexes

L. Bereczki, K. A. Béres, E. Kováts, A. Bényei, R. Hühn, M. Tolkiehn, L. Noohinejad, P. Bombicz, L. Kótai and T. Rekis

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The impact of orbital interactions on the stability of ZnMgSc approximant crystal

I. Buganski, R. Strzalka and J. Wolny

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Long period stacking ordered (LPSO) Y–Ni–Mg phases studied by 3D electron diffraction

P. Solokha, R. Freccero, M. Gemmi, I. Andrusenko, E. Mugnaioli, P. Parlanti, G. Steciuk, L. Palatinus and S. De Negri

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Charge density wave structural phase transition in SrAl₂Ga₂

H. Agarwal, L. Noohinejad, M. Tolkiehn and S. van Smaalen

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The real-space approach to the atomic structure of Tsai-type quasicrystal

R. Strzalka, I. Buganski and J. Wolny

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Quarter century of the statistical method in crystallography

J. Wolny, R. Strzalka, I. Buganski and J. Smietanska-Nowak

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Application of advanced multidimensional analysis methods to study modulated structures of the Hyp-1/ANS protein complex

J. Śmietańska-Nowak, I. Bugański, J. Śliwiak, M. Jaskólski, M. Gilski, Z. Dauter, R. Strzałka and J. Wolny

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Incommensurate structures and radiation damage in K₂V₃O₈ and Rb₂V₃O₈ mixed-valence vanadate fresnoites

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Ca(Zn_1−xCd_x) ≃ 3/5: disorder models for known and new hexagonal intermetallics

C. Röhr and M. Wendorff

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Verification in microED structure solution in ARCIMBOLDO and SHELX

R. Borges, I. Caballero, J. Triviño and I. Usón

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Macromolecular cryo-crystallography on the XtaLAB Synergy-ED

C. Schürmann, P. Le Magueres, M. Del Campo, J. Wojciechowski and J. Ferrara

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Fine slicing or instant crystal growth: two different approaches to prepare macromolecular crystalline samples for 3D electron diffraction experiments

C. Moriscot, C. Feuiller, E. Girard and D. Housset

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Protein serial electron diffraction for everyone

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Accelerator based 3D structure determination with MeV electrons

A. Meents, M. Hachmann, V. Hennicke, P. Y. Reinke, P. B. Klar and K. Floettmann

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Advancing refinements on 3D electron diffraction data with multipolar scattering factors

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Including mosaicity effects in the dynamical refinement against 3D ED data

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Four-dimensional STEM diffraction tomography for solving the structure of nanoparticles

S. Gholam, A. Annys, A. Hajizadeh, I. Skvortsova, J. Hofkens, S. Bals, J. Verbeeck and J. Hadermann

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The influence of multiple scattering, absolute structure, absorption and bonding on 3D ED data

R. Beanland and A. Cleverley

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HeXI: the High-energy electron Xtallography Instrument at Diamond Light Source

P. Nunes, M. Lunnon, B. Olafsson, A. Foster, R. Littlewood, G. Duller, G. E. Evans and C. A. Siebert

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Direct quantification of aluminium content in zeolites by three-dimensional electron diffraction

S. Mahmoudi, T. Gruene, V. Paunović and J. van Bokhoven

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Olex2 and olex2.refine

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MerlinEM, the universal detector for 4D STEM and 3D ED

M. Krajnak and G. Mangan

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New rotation electron diffraction methods and their applications

M. G. Kyazumov, S. M. Rzayeva and A. S. Avilov

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Crystal structures at the nanoscale with scanning electron diffraction tomography

P. Boullay, S. Passuti, A. David and E. Guilmeau

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PyFast-ADT: Python-driven 3D ED data collection and automatic crystal tracking

M. Santucci and U. Kolb

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Challenging shortcomings in the field of 3D ED: a new cross-platform solution for various experimental setups

Y. Schmitt, Y. Krysiak and S. Plana-Ruiz

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Neural network-assisted crystal detection for automated electron diffraction data collection

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Testing PhAI for solving crystal structures from electron diffraction and powder X-ray diffraction data

J. Wenzel, A. Herr, A. Winderling, M. U. Schmidt, A. Kons, A. Lanza, X. Jiang, A. S. Larsen, A. Ø. Madsen and T. Rekis

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Applications of precession-assisted scanned nanobeam diffraction tomography to sample metrology over large ROIs

B. Clarke, S. Passuti, P. Boullay, D. Nemecek and L. Palatinus

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Exploring new features in sub-micrometre crystal structure analysis with the XtaLAB Synergy-ED

E. Götz, K.-N. Truong, C. R. Göb, C. J. Schürmann, J. M. Wojciechowski, P. Stec, M. Jasnowski, G. Prochniak, M. Idzi, H. Puschmann, O. Dolomanov, F. White, J. D. Ferrara, M. Meyer and R. Bücker

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Analysing the frame scaling and orientation matrix in the presence of appreciable dynamic diffraction effects utilizing simulated 3D ED data

H. Chintakindi and L. Palatinus

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Exploring the influence of imperfections on 3D electron diffraction intensities through multislice simulations

M. K. Cabaj, P. B. Klar, J. Madsen, T. Susi and L. Palatinus

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Toward the rational design of engineered zeolites for environmental remediation

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Gold supramolecular chemistry beyond aurophilic phenomenon: new and less known interactions

E. Priola, A. Giordana, E. Diana and A. Frontera

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Pressure-induced structural modifications of imogolite metal oxide nanotubes

S. Rouzière, V. Balédent, J. Bodin, E. Elkaim, E. Paineau and P. Launois

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Discovery and characterization of a new aluminium phosphate sulfate mineral

A. Gnisci, T. Witzke and G. Nénert

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Three-dimensional electron diffraction (3D ED) and energy-dispersive X-ray spectroscopy (EDS) as innovative methods to resolve and refine crystal structures in Earth sciences

S. Lorenzon, E. Mugnaioli, R. Borriello, F. Xiong, C. Ma, S. Ferrero, R. Wirth, X. Xu, A. Borghini, J. Yang and E. S. Grew

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Pigments based on M₂SiO₄ (M = Ni, Co) olivine solid solutions from SiO₂-rich compositions

M. A. Tena, M. S. M. Abdelbaky, C. Trobajo, J. R. García and S. Garcia-Granda

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Crystallography of the pressure-induced structural phase transitions in K₂Ca(CO₃)₂ and K₂Ca₂(CO₃)₃ carbonates

S. Miloš, A. Romanenko, S. Rashchenko, A. Shatskiy, A. Likhacheva and R. Miletich

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Disordered rhombohedral K₂Ca₂(CO₃)₃: a supposedly transient state within an ambiguous transformation route on decompression

R. Miletich, S. Miloš, P. Lotti, A. Likhacheva, A. Romanenko, S. Rashchenko and A. Shatskiy

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Crystal chemistry of octahedral rhodium(III) chloroamines

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Phase stability of V₆O₁₃ and synthesis of defect mixed-valence V_0.92O₂ rutile at high pressures and temperatures

B. V. Hakala, S. Kurig, N. Walte, K. Friese and A. Grzechnik

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Structural and spectroscopic characterisation of schafarzikite-type PbSbMO₄ (M = Cr, Fe, Mn)

C. M. Uribe Rincón, K. Ghosh, P. B. Klar, T. M. Gesing and M. M. Murshed

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Polar amalgams: structure–property relations in bad metals

D. Kraut and C. Hoch

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Multi-method study of calcium aluminate cement hydration and its crystal structures

L. Gemmrich Hernández and U. Kolb

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Structural evolution and pressure-driven phase transitions in hydrated borates

D. Comboni, G. D. Gatta, T. Battiston, P. Lotti and M. Hanfland

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Reactivity of the new caesium suboxometallate Cs₇MO₄ (M = In, Sc)

I. Zaytseva and C. Hoch

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The first oxides with mercury in the formal oxidation state 0? A₂HgO (A = Cs, Rb) and Cs(Cs_0.774(7)K_0.226(7))HgO

L. Nusser, L. Pietsch, M.-T. Butt and C. Hoch

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From Laves to Zintl: A^II(Mg_1−xIn_x)₂ compounds (A^II = Ca, Sr, Ba)

M. Otteny and C. Röhr

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Temperature dependence of single-crystal diffuse scattering in cupropearceite, [Cu₆As₂S₇][Ag₉CuS₄]

M. Morana, A. Minelli, A. Bosak, L. Bindi and G. O. Lepore

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New ring-structured high-pressure and -temperature CaSiO₃ polymorph and its stability field

B. Chrappan Soldavini, M. Merlini, M. Gemmi, P. P Parlanti, B. Joseph, S. Milani and A. Kurnosov

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Eveslogite – a highly complex nanotubular titanosilicate mineral solved by 3D ED

E. Götz, M. Klementová, W. Depmeier, S. V. Krivovichev, M. Czank, M. Schowalter, L. Palatinus, I. V. Rozhdestvenskaya, V. N. Yakovenchuk and U. Kolb

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Navigation through high-dimensional chemical space: discovery of two Ba–Y silicates

N. Hulai, M. Zanella, C. M. Robertson, D. Ritchie, M. Sonni, M. A. Wright, J. A. Newnham, C. J. Hawkins, J. Whitworth, B. Mali, H. Niu, M. S. Dyer, C. M. Collins, L. M. Daniels, J. B. Claridge and M. J. Rosseinsky

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Determination of the average crystallite size and the crystallite size distribution: the envelope function approach EnvACS

T. M. Gesing and L. Robben

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Gd₂F[CO₃][AsO₃]: a serendipitously formed gadolinium fluoride oxocarbonate oxoarsenate(III)

F. C. Goerigk, R. J. C. Locke and T. Schleid

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Closing some gaps of knowledge: single crystals of Nd₂[Sb₄O₈]Cl₂

R. J. C. Locke and T. Schleid

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Pr₃OI[AsO₃]₂: the first oxide iodide oxoarsenate of the rare earth metals

R. J. C. Locke, A. Erden and T. Schleid

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The trigonal crystal structure of matildite-type AgBiS₂ revisited

F. Lissner, K. Walenta and T. Schleid

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Masterful sample grilling starts here

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(CN₅H₄)₂[B₁₂H₁₂]·2H₂O: a low-carbon high-energy compound based on 5-aminotetrazolium and dodecahydro-closo-dodecaborate ions

R. Aghaei Hakkak, T. M. Klapötke and T. Schleid

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Reinvestigation of the crystal structure and magnetic properties of M(VO)₂(PO₄)₂·4H₂O and Ni_0.5(VO)₂(PO₄)₂·1.5H₂O (M = Ni²⁺, Co²⁺) compounds

L. Šarić, G. Cametti and I. Živković

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Structure relations of belite and alite polymorphs

M. Chatzigeorgiou, M. Katsiotis and V. Psycharis

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The crystal structures of two Y₂O₃ and B₂O₃ containing pyroxenes

P. Gollé-Leidreiter, S. Hauber, B. Durschang and U. Kolb

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Diffuse scattering in sanidines

C. Wiggers, E. M. Schmidt and D. A. Chaney

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Early carbon minerals in the solar system – structures, genesis and planetological significance

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H₂O ices in the solar system

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Structural and spectroscopic details of 'magnesium hydroxide sulfate hydrate' (MHSH), representing the enigmatic 'low-humidity' kieserite on Mars

D. Talla and M. Wildner

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Synchrotron X-ray characterization of icosahedrite, the first natural icosahedral AlCuFe quasicrystal

K. Mizunuma, H. Takakura, T. Yamada, A. Bosak, F. Formisano, L. Paolasini, M. de Boissieu, P. J. Steinhardt and L. Bindi

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Combined 3D ED and nanotexture analysis for the study of meteorites and meteoritic impacts

M. Gemmi, P. Parlanti, E. Mugnaioli, F. Campanale, L. Folco, G. Giuli, G. Pratesi and M. Veron

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(P,T) behavior of an intermediate scapolite of unusual I4/m symmetry

P. Lotti, G. D. Gatta, L. Gigli, H. Krüger, V. Kahlenberg, M. Meven, D. Comboni, S. Milani, M. Merlini and H. P. Liermann

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Laser-heated rapid decompression of enstatite (Mg₂Si₂O₆): constraining impact barometry

M. Anae and L. Ehm

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RamanCrystalHunter: a new program and database for processing, analysis and identification of Raman spectra

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The effect of iron on high-pressure behavior and phase transition in srebrodolskite-brownmillerite (CaFeO_2.5–CaAlO_2.5)

M. Merlini, B. Chrappan Soldavini, D. Comboni, V. Kahlenberg and M. Hanfland

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Crystal structure and phase transition in orthorhombic FeSO₄OH

G. Giester, D. Talla, J. M. Meusburger, J. L. Bishop and M. Wildner

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Nanoscale investigation of extraterrestrial ureilitic carbon

A. Barbaro, F. Nestola and F. E. Brenker

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Using diffuse scattering from electron diffraction experiments to understand local order

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Revealing the local magnetic anisotropy by polarized neutron powder diffraction

I. A. Kibalin and A. Gukasov

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'Spatially resolved crystallography': 3DXRD for discovering ferroic domain structures

E. Ladbrook, J. Wright and M. Senn

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Structural analysis of functional materials through scanning precession electron tomography (SPET)

S. Passuti, J. Varignon, A. David and P. Boullay

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MagStREXS: new possibilities to study magnetic structures through resonant elastic X-ray scattering

P. J. Bereciartua, S. Francoual, J. Rodríguez-Carvajal and F.-E. Picca

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Photoinitiated single-crystal to single-crystal redox transformations of titanium-oxo clusters

S. E. Brown, M. R. Warren, D. Kubicki, A. Fitzpatrick and S. D. Pike

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A combination of X-ray and electron crystallographic methods for understanding the origin of sector-zoning birefringent garnets with almandine-grossular composition

E. Mugnaioli, S. Lorenzon, C. Biagioni, F. Nestola and B. Cesare

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Localization of Na⁺ cations within nanozeolite ECR-1 using a 3D ED method

T. Örs, I. Deroche and J.-L. Paillaud

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Detecting and correcting systematic STM imaging errors: plane symmetry of graphite calibration samples

T. Bortel, A. P. Baddorf, R. K. Vasudevan and P. Moeck

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Particle- and phase-selectivity with micro and macro X-ray beam on DESY P23 beamline: the case of (SmS)_1.19TaS₂ nanotubes

A. Khadiev, M. B. Sreedhara, D. Novikov and R. Tenne

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Incommensurate magnetic modulations of the 2D-layered Ho₃Co described by superspace symmetry

S. Goswani, V. Petříček, P. D. Babu and M. S. Henriques

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Anti-magnetoelectricity, a hidden order probed by dynamical magnetic charges

M. Braun, B. Guster, A. Urru, H. Kabbour and E. Bousquet

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Ab initio crystal structure prediction (CSP) of magnetic metal–organic frameworks (MOFs)

Bramantya, J. P. Darby, A. J. Morris and M. Arhangelskis

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Electron diffraction boosts research on molecule-based magnets

E. Yoruk, D. Housset, S. Kodjikian, H. Klein, W.-L. Ling, C. Lecourt, Y. Izumi, K. Inoue, K. Maryunina, E. Tretyakov, C. Desroches and D. Luneau

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Experimental demonstration of a second polymorph of osmium acetylacetonate(III) by magnetometric technique

A. Raza, L. Chelazzi, S. Ciattini, L. Sorace and M. Perfetti

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The materials and magnetism beamline I16 at Diamond Light Source

R. Scatena, A. Abdeldaim, D. Porter, G. Nisbet, A. Vibhakar, D. Serban and A. Bombardi

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Polymorphism of thin molecular crystals

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Metal–organic frameworks with zero-valent metal nodes

J. N. McPherson, X. Liu, C. E. Andersen and K. S. Pedersen

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In situ study of the activation process of MOF-74 using three-dimensional electron diffraction

M. Quintelier, A. Hajizadeh, A. Zintler, B. Gonçalves, R. de Luis, L. Esrafili, C. M. L. Vande Velde, S. Wuttke and J. Hadermann

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3D electron diffraction for accurate structure analysis of nanoparticles

E. Cordero Oyonarte, L. Rebecchi, V. Pralong, I. Kriegel and P. Boullay

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Combining 3D electron diffraction with scanning electron diffraction to investigate nanocrystals within a long-acting injectable pharmaceutical formulation

H. W. Leung, R. C. B. Copley, D. N. Johnstone and P. A. Midgley

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Combined application of 3D electron diffraction analysis and mechanochemical synthesis for the investigation of novel nanocrystalline reticular materials

D. Marchetti, M. D. Faye Diouf, A. Sala, E. Dalcanale, A. Pedrini, M. Gemmi and C. Massera

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Combining SC-XRD, micro-PXRD and 3D ED in the structural description of dehydration of nucleotides and nucleotide-based drug crystals

O. Kaszubowski, K. Ślepokura, K.-N. Truong and J. Wojciechowski

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Solving ambiguities: redetermining the crystal structures of rare Ag^II compound using 3D ED

K. Gurung, K. Motaln, M. B. Vivod, P. Brázda, G. King, M. Lozinšek, M. Dragomir and L. Palatinus

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Complementing XRD at the national level – 3D ED and the UK National Electron Diffraction Facility (NEDF)

D. N. Rainer, J. P Tidey, R. D. Bannister, R. Beanland, M. E. Light, R. I. Walton, D. Walker and S. J. Coles

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Too small for XRD but perfectly sized for ED

S. Sutuła, T. Góral and K. Woźniak

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3D ED and synchrotron radiation SCXRD combine to solve a drug identification puzzle

M. R. J. Elsegood, G. W. Weaver, Y. Li, H. Tawell and S. J. Teat

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High-temperature electron diffraction on organic crystals: in situ crystal structure determination of Pigment Orange 34

Y. Krysiak, S. Plana-Ruiz, U. Kolb and M. U. Schmidt

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Automated microED as a powerful powder diffraction tool for complex samples

J. Unge, J. Lin, S. J. Weaver, A. Sae Her and T. Gonen

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Use of 3D ED as a tool for studying the mechanism of formation of complex materials

C. Sangster, A. Tsanai, J. P. Tidey, F. Nudelman, E. Brechin and S. Parsons

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Electron diffraction for direct structural determination of biogenic crystals

C. Jandl, B. A. Palmer and L. Samperisi

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Molecular mosaics discovery and electron crystallography

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Structural investigation of fluoridopalladates(IV) by 3D ED

K. Motaln, K. Gurung, P. Brázda, L. Palatinus and M. Lozinšek

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Better structure models from continuous-rotation 3D electron diffraction data

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Analysis of chemical properties using 3D ED and other techniques

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Improved modelling of 3D ED data for studying charge distribution of iron(III) acetyl acetonate

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Experimental charge density and phase transition of a new hybrid perovskite: a combination of experimental approaches for a complete description

N. Claiser, M. Souhassou, P. Durand, C. Lecomte, D. Luneau, A. S. Abdel-Rahman, S. K. Abdel-Aal, D. Housset, S. Kodjikian and H. Klein

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Atomic ionisation determined by dynamical kappa refinement against 3D electron diffraction data

A. Suresh, E. Yörük, P. Brázda, M. Cabaj, H. Chintakindi and L. Palatinus

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The charge density derived from electron diffraction on simulated data differs from that obtained from X-ray diffraction

A. Kumar and P. M. Dominiak

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CrystalMELA: a machine learning-based web platform for polycrystalline characterization

R. Rizzi, N. Corriero, N. Del Buono, G. Settembre and D. Diacono

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Inspired by users: big data tools on the Swiss–Norwegian beamlines at ESRF

V. Diadkin and D. Chernyshov

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Linking data sources with CCP4 Cloud: on the verge of a fully online setup for structure determination

J. Wills, A. Lebedev, M. Fando, V. Uski, C. Ballard, R. Keegan and E. Krissinel

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Bridging the gap between XRD, domain-specific and general machine learning analysis

T. Degen, M. Sadki, M. Gateshki and E. Bron

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When is experimental phasing of protein crystals needed for structure solution, post-AlphaFold 2?

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Slice'N'Dice: maximising the value of predicted models for structural biologists

A. J. Simpkin, L. G. Elliott, A. Praveen Joseph, K. Stevenson, E. Krissinel, D. J. Rigden and R. M. Keegan

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A joint X-ray/cryoEM platform for fragment-based drug discovery

R. Oeffner, G. Lima, G. Bunkóczi, M. Vinkovic and J. Dong

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A tool for the analysis of bond strength anisotropy and search for low-periodic substructures in crystalline solids

P. N. Zolotarev, D. Campi and D. M. Proserpio

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Parameter optimization for serial diffraction data analysis

A. B. Fonjallaz, G. Hofer, P. Hager, L. Pacoste, L. Wang and X. Zou

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Ultra-fast detection of (near-)duplicate structures across major crystal databases

D. Widdowson and V. Kurlin

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Semi- and self-supervised approaches to space group and Bravais lattice determination

W. Ratcliff, S. Lolla, I. Takeuchi, A. Kusne and H. Liang

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Predicting protein crystal solvent content with machine learning

D. McDonagh, D. Waterman and R. Keegan

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Advancing protein conformation analysis: a comprehensive clustering pipeline for the Protein Data Bank

J. I. J. Ellaway and PDBe-KB Consortium

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Finding the Bravais lattice of a '1/N' size supercell from error-containing lattice parameters

Y. Hinuma and H. Ozaki

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A robust beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering method

Y.-Y. Gao, H. Ginn and A. Thorn

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Comparison of crystal structure similarity algorithms and analysis of large sets of theoretically predicted structures

N. Francia, L. M. Hunnisett, J. Nyman, C. J. Kingsbury, I. Sugden, G. Sadiq and J. Cole

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Automating the 3D ED/microED data processing at Diamond Light Source's Electron Bio-imaging Centre

M. D. Petrovic, D. McDonagh and D. Waterman

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Recent developments on the Chemical Crystallography Beamline at PETRA III DESY, P24

P. Pokhriyal, L. Noohinejad, H. S. Ritter, C. Paulmann and M. Tolkiehn

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Structural biology at Elettra Sincrotrone – the present and the future

R. P. Hegde, N. Demitri, M. Polentarutti, G. Bais, P. Storici, S. Onesti, M. Cianci, L. Vaccari, A. Heroux, B. Gopal, D. D. Sarma and G. Paolucci

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Single-pulse single-crystal diffraction at XFELs

G. Bortel, M. Tegze and G. Faigel

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Can we increase throughput without compromising on quality?

M. Mazzorana, D. Aragão, N. Paterson, M. Williams, P. Romano, D. Hall and R. Flaig

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From protein dynamics to biological function: the impact of LCLS-II and the Center for Structural Dynamics in Biology

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New access model on PETRA III and future PETRA IV beamlines at DESY

J. Hakanpää, A. B. Dey, K. Bagschik, J.-P. Kurz, D. Unger, F. Bertram, C. Schlueter, D. Novikov, M. Tolkiehn, M. Lippmann, R. Khubbutdinov, H.-C. Wille and O. H. Seeck

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SINCRYS – single-crystal materials science beamline at MAX IV

L. Krause and M. R. V. Jørgensen

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Theoretical and experimental investigations of X-ray back diffraction at grazing incidence

S.-L. Chen and M.-T. Tang

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Spherical crystals: laser shaping of biological and chemical materials

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Hard X-ray diffraction beamlines at Elettra for materials science : the present and the future

B. Joseph, G. Bais, L. Gigli, F. Alabarse, K. A. Irshad, L. Barba, A. Cassetta, P. Kumar Mondal, H. K. Poswal, D. D. Sarma, J. R. Plaisier and M. Polentarutti

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Evolving Mythen system for powder diffraction

M. Andrä, A. Bergamaschi, N. Casati, A. Cervellino and R. Dinapoli

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The new D007 permanently-polarized diffuse scattering instrument and other upgrades for powder diffraction at the ILL

L. Mangin-Thro and A. Wildes

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Multimodal study of unaltered cement hydrating pastes: combined high-energy laboratory powder diffraction and microtomography

J. Fernandez-Sanchez, A. Cuesta, S. Shirani, I. Koufany, A. G. De la Torre, I. Santacruz, I. R. Salcedo, L. Leon-Reina and M. A. G. Aranda

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A new sapphire capillary pressure cell for phase mapping on SNBL BM01, ESRF

C. J. McMonagle

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The new Debye beamline at SLS2.0: a versatile platform for operando X-ray chemical and structural analysis with multimodal X-ray absorption spectroscopy and scattering

A. H. Clark, S. Hitz and M. Nachtegaal

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PILATUS4 hybrid photon counting detectors for efficient and fast X-ray diffraction

S. Trampari, T. Donath, M. Burian and S. Grimm

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The Powder Diffraction and Total Scattering Beamline P02.1 at PETRA III, DESY

M. Etter, V. Baran, M. A. Karlsen, A. Schökel, T. Schoof, M. Wendt and S. Wenz

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The effect of sample displacement in X-ray powder diffraction measurements with laboratory diffractometers

M. Gateshki, T. Dortmann, T. Degen, M. Sadki, N. Norberg and G. Nénert

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Correcting the axial divergence from high-resolution powder diffraction data

C. Dejoie and A. Fitch

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New developments in non-ambient X-ray diffraction instrumentation

M. Kremer, B. Puhr, A. Jones and P. Vir

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Design, implementation and performance of operando anomalous powder X-ray diffraction (AXRD) interleaved with X-ray absorption spectroscopy (XAS) using a scanning 2D imaging detector on the XMaS beamline

P. B. J. Thompson, P. Rzepka, M. G. Dowsett and M. A. Newton

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In situ nanoscale characterization of strains and microstructure

J. Keckes, J. Todt, M. Meindlhumer, S. Niese, P. Gawlitza and M. Burghammer

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Rationalizing the functional properties of porous materials: the role of in situ powder X-ray diffraction

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Nitro to endo-nitrito isomerization in the solid state: unravelling the light-induced mechanism of the process

K. Deresz, K. Potempa, J. Jankowska, K. Jarzembska, A. Mikhailov, D. Schaniel, R. Kamiński and A. Krówczyński

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CO-induced dynamic behaviour of Al₂O₃-supported Pd nanoparticles at room temperature

D. Bonavia, A. Ricchebuono, P. Lazzarini, E. Vottero, R. Pellegrini, A. Piovano, E. Groppo, D. Ferri and S. Checchia

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Tracking the formation of MgCO₃ in NaNO₃-promoted MgO-based CO₂ sorbents by synchrotron diffraction studies

P. Abdala, C. Müller and M. Rekhtina

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In situ monitoring of structure and optical properties of molecular photoswitches

D. Schaniel, A. Hasil, A. Mikhailov, K. A. Konieczny and S. Pillet

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Understanding carbon dioxide uptake in ZIFs via in situ single-crystal diffraction

E. Keil, G. J. Tizzard and S. J. Coles

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Atomic structure of metallic nanoparticles from EXAFS: transition from monolayer-thick 2D to 3D strained Ag nano-clusters on α-Al₂O₃(0001)

R. Lazzari, J. Goniakowski, G. Cabailh, R. Cavalotti, J. Jupille, N. Trcera and P. Lagarde

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Surface and epitaxial stresses in supported metallic nanoparticles: transition from monolayer-thick 2D to 3D strained Ag nano-clusters on Al₂O₃(0001)

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Optimizing in situ and operando experiments: customized sample chamber with heavy-load goniometer

T. Weigel, M. Zschornak, H. Stöcker, L. Folkers, T. Pippinger, J. Richter and D. C. Meyer

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In situ characterization of the epitaxial growth of BaTiO₃ thin films by pulsed laser deposition using synchrotron radiation

N. Leubner, M. Zschornak, K. Maksimova, T. Weigel, M. Nentwich, D. Novikov, A. Goikhman, A. Grunin and D. C. Meyer

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A multipurpose diffractometer for advanced SC-XRD experiments under T, P, E and hν

E. Tailleur, E. Wenger, P. Alle, M. Deutsch, K. Konieczny, S. Pillet and D. Schaniel

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Real-time data analysis on the DanMAX materials science beamline

F. H. Gjørup, T. E. K. Christensen, I. Kantor and M. R. V Jørgensen

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X-ray diffraction for battery analysis: modern challenges and modern solutions

A. O. F. Jones, M. Kremer, B. Schrode and P. Vir

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The scientific case for in situ diffraction investigations of mechanochemical processes: recent developments and state of the art

G. I. Lampronti, A. A. L. Michalchuk, A. M. Belenguer, P. P. Mazzeo, M. Carta, F. Delogu, L. Saunders and D. Cheptiakov

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Complex nanoparticle systems in motion: a holistic analytical approach for dynamical studies in biological environments

L. Krupnik, N. Iranpour Anaraki, B. Silva and A. Neels

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In situ synchrotron-based grazing-incidence X-ray diffraction study on the solid–liquid interface of graphene oxide

Z. Li, X. Zheng and X. Li

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Structural effects from varying the Fe/Mn ratio in layered NaFe_yMn_1−yO₂ for Na-ion batteries

M. Johansen, J. Dunker and D. B. Ravnsbæk

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Further insights into the factors influencing the anatase–rutile phase transition for potential distributed temperature measurements

M. Lippi, A. Picchi, P. Rossi, P. Paoli and A. Andreini

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BaCoO₂ with tetrahedral cobalt coordination: unlocking energy storage and conversion in BaCoO₃-δ materials

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Enhancing SOFC anode performance through cerium and nickel doping in PrBaMn₂O_5+δ structures

P. B. Managutti, Y. Wen, T. C. Hansen, V. Dorcet, S. Paofai, P. Briois, K. Huang and M. Bahout

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Chiral resolution through crystallization in mixed crystal systems based on heterogeneous equilibria

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Crystallisation routes for deracemization

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Continuous symmetry and chirality measures – powerful descriptors for structural analysis

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A soft phonon mode mechanism for chiral phase transitions in crystals

E. Bousquet and M. Fava

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Absolute structure determination of compounds even with only carbon as the heaviest element

E. Wolf, O. Blacque and B. Spingler

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Crystallographic study of NaClO₃ and NaBrO₃: addressing misconceptions about chirality, absolute configuration and optical rotation

R. Mey, M. A. Fernandes and D. C. Levendis

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Molecular symmetry and art: visualizing the near-symmetry of molecules in Piet Mondrian's De Stijl

C. J. Kingsbury and M. O. Senge

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Chiral heterometallic Cu/Ln complexes from enantiopure Schiff base ligands

C. P. Raptopoulou, D. Dermitzaki, M. Pissas and V. Psycharis

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Identification of a metastable phase and an unstable phase in 1,1′- binapthalene

S. John, N. Strasser, J. Lang, C. Slugovc, I. B. Rietveld and R. Resel

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Structural studies of urea clathrates with aliphatic monoamines

A. Sadocha, K. Urbaniak, M. K. Cyrański and A. Ciesielski

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Structural studies of urea clathrates with aliphatic diamines

A. Ciesielski, A. Sadocha, K. Urbaniak and M. K. Cyrański

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Half a century of high-pressure single-crystal diffraction: from laboratory pioneers to synchrotron multigrain crystallography

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In situ high-pressure powder diffraction studies in the home laboratory

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PXRD-assisted crystal structure predictions

S. Racioppi, A. Otero-De-La-Roza, S. Hajinazar and E. Zurek

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Quantum crystallographic studies of phase transition in minerals under pressure

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Laboratory high-pressure XRD utilizing MetalJet X-ray sources

J. Hållstedt, M. Norrefeldt and R. Drake

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Pressure-induced phase transition of [Ni(κ³-Tp*)(acac)(MeCN)]

S. Friedl and A. Krawczuk

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High-pressure structural investigations of AuSn₄ and its potential chemical pressure equivalent PtSn₄

M. N. Sathea Suweatha, S. Arumugam and B. Joseph

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Metallophilicity-assisted piezochromism in a Rh^I complex: structural, energetic, electronic and spectroscopic investigations under pressure

V. Vijayakumar-Syamala, P. Borowski, L. Bosman, K. Potempa, D. Paliwoda, P. Łaski, R. Kamiński, A. Brink and K. N. Jarzembska

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Phase diagram determination under high-pressure and low-temperature conditions

A. H. Liu and L.L.-W. Liu

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Pressure-induced transitions in two types of engineering oxides

L.L.-W. Liu and A. H. Liu

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Molecular aggregations in crystals of butene isomers determined at high pressure

N. Sacharczuk, A. Olejniczak, M. Bujak and M. Podsiadło

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Resorcinol polymorphism: the lattice energy and conformers

A. Katrusiak, S. Batmanghelich, J. Kaczkowski and I. Plowas-Korus

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Pressure- and temperature-driven polymorphism in PDI-C₆

P. Ratajczyk, S. Sobczak, M. Andrzejewski, M. Marchini, F. Marin, L. Maini and A. Katrusiak

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Investigating pharmaceutical solid forms at high pressure

G. Novelli and C. L. Doherty

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What we have learned about negative linear compressibility studying cocrystal of 1,2-bis(4-pyridyl)ethane and fumaric acid

M. Kaźmierczak and E. Patyk-Kaźmierczak

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Competition between CH⋯π and CH⋯M contacts in metallocene structures

I. Moszczyńska and A. Katrusiak

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Slow thermally induced spin crossover in the two-dimensional network [Fe(bbtr)₃](BF₄)₂

M. Książek, M. Weselski, M. Kaźmierczak, A. Półrolniczak, A. Katrusiak, D. Paliwoda, J. Kusz and R. Bronisz

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Structural stability and adsorption behaviour of CO₂-loaded pure silica CHA zeolite under high-pressure conditions

G. Bera, P. Botella, J. Pellicer-Porres, D. Diaz-Anichtchenko, D. Errandonea, O. Gomis, R. Oliva, J. Ibañez, F. Alabarse, S. Valencia, F. Rey, A. Otero-de-la-Roza and D. Santamaria-Perez

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Structure–property behaviour of [N(C₂H₅)₃CH₃]FeBr₄ powder under high pressure

M. Vrankić, T. Nakagawa, Y. Ding, A. Moliterni, J. Popović, K. Bu, X. Lü and H. Liu

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The high-pressure behaviour of Nd(XeF₂)₃(TaF₆)₃

L. Clough, S. Parsons, M. Lozinsek, K. Radan and N. Giordano

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Squeezing the most out of your high-pressure data

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The EBS large-volume press facility at the ESRF

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Centring of diamond anvil cells using an optical sensor

C. Hu, C. J. G. Wilson and S. Parsons

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Molecular ceramics of spin-crossover materials by Cool-SPS for barocaloric refrigeration

E. Duverger-Nédellec, L. El-Khoury, D. Denux, N. Daro, G. Chastanet, P. Guionneau, M. Josse, M. Marchivie and P. Rosa

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High-temperature single-crystal X-ray diffraction of Pd bismuthides

O. V. Karimova, A. A. Mezhueva and A. A. Zolotarev

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The effect of high pressure on the crystal structure of organocatalysts

S. De, S. Sobczak, P. Ratajczyk, N. Sacharczuk, T. Soós, P. Bombicz, A. Katrusiak and T. Holczbauer

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Crystallisation of organic catalysts under different conditions and their main interaction patterns

T. Holczbauer, S. De, T. Soós, S. Sobczak, P. Ratajczyk, N. Sacharczuk and A. Katrusiak

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Understanding the compression behaviour of artemisinin

B. Fetah, D. Markl, C. Doherty and I. D. H. Oswald

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Status and new developments on the Extreme Conditions Beamline (ECB, P02.2), PETRA III, DESY

H.-P. Liermann, K. Glazyrin, N. Giordano, T. Fedotenko, E. O'Bannon, Z. Jenei, E. M. Ehrenreich-Petersen, J. Hagemann, M. Wendt, S. Wenz, A. Ehnes and I. Schwark

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Linking structure and properties in energy materials: intercalation in hybrid perovskites

L.-J. Yang, W. Xuan, D. Webster, L. Krishnan Jagadamma, T. Li, D. N. Miller, D. B. Cordes, A. M. Z. Slawin, G. A. Turnbull, I. D. W. Samuel, H.-Y.T. Chen, P. Lightfoot, M. S. Dyer and J. L. Payne

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Structural investigations of a family of perovskite-derived oxide ion conductors

O. J. Wagstaff, I. R. Evans and J. S. O. Evans

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Capturing photo-induced structural changes in a donor–bridge–acceptor dyad crystal, that also exhibits elastic bending under mechanical pressure, using pump–probe photocrystallography

K. Basuroy, J. Velazquez-Garcia and S. Techert

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Lamellar hybrid materials with solid–solid phase transitions for thermal energy storage: a multi-technique study

C. Archinard, T. Devic, O. Hernandez, B. Humbert, G. Largiller, A. Saad and J.-Y. Mevellec

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Anisotropy of oxide ion conductors

E. M. Curtis, J. E. Auckett, S. J. Clark and I. R. Evans

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Deep insights into energy materials utilizing anomalous X-ray diffraction

D. M. Többens, Y. Tomm, D. G. Porter, S. Niedenzu, A. Nicolson, G. Gurieva, J. Breternitz and S. Schorr

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Fe-based skutterudite-like compounds

P. Sicher and O. Oeckler

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Electron beam induced degradation of MAPbI₃ revealed by low-dose 3D ED

W. P. D. Wong, H. Xu and X. Zou

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Crystal structure and hydrogenation properties of the Mg₆CoSn ternary compound

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

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Biological piezoelectric materials as high-performance eco-friendly structural health monitors

K. Hari, S. Bhattacharya and S. Guerin

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Topological crystalline insulator candidate ErAsS with hourglass fermion and magnetic-tuned topological phase transition

H. X. Chen, J. C. Gao, L. Chen, H. Li, Y. L. Wang, J. J. Liu, J. C. Wang, D. Y. Geng, Q. H. Zhang, J. M. Sheng, F. Ye, T. Qian, L. Chen, H. M. Weng, J. Ma, X. L. Chen and G. Wang

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Exceptionally high work density of a ferroelectric dynamic organic crystal around room temperature

D. P. Karothu, R. Ferreira, G. Dushaq, E. Ahmed, L. Catalano, J. M. Halabi, Z. Alhaddad, I. Tahir, L. Li, S. Mohamed, M. Rasras and P. Naumov

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Chiral substitutions for promoting polar materials discovery

S. Y. Thompson, P. Hodgkinson and J. S. O. Evans

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Ba_1−pCr₂Se_4−p: thermoelectric material at the frontier of order and disorder

O. Pérez, D. Pelloquin, K. Routledge, J. Claridge and J. Alaria

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Exploring structure–property interplay – thermally and mechanically stimulated crystal's dynamic properties

M. Pisačić, B. Tokić and M. Đaković

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Structure elucidation of ultrasmall Au and Pd nanoparticles by X-ray techniques

O. Prymak, N. Kost, K. Loza, M. Heggen, C. Weidenthaler and M. Epple

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Emergence of liquid-crystalline properties in perovskite-like materials based on polyfluorinated imidazolium cations

L. Leccioli, A. Stergiou, G. Terraneo, P. Metrangolo and G. Cavallo

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Resolving the origins of ferroelectricity in hexagonal barium titanate

S. Simpson, C. Ritter, A. Fitch and M. S. Senn

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Strong indications for an excitonic insulator state in Ta₂(Ni, Co)(Se, S)₅: a combined study of the spatial and electronic structure

N. Maraytta, P. Nagel, F. Ghorbani, S. Pakhira, A. Ghiami, M. Le Tacon, S. Schuppler, A. A. Haghighirad and M. Merz

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Bad metal behaviour and how to control it

C. Hoch, T. Hohl and D. Kraut

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Polymorphism in lead halide hybrids comprising methylhydrazinium cation

D. Drozdowski, M. Mączka and A. Gągor

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Stabilizing low-symmetry based functions of materials at high temperature

F. J. Valverde-Muñoz, R. G. Torres-Ramírez, E. Trzop, G. Chastanet, B. Le Guennic, H. Cailleau and E. Collet

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Characterization of domain wall mobility in piezoelectric single crystals from high-resolution X-ray diffraction

N. Zhang, G. Zhang and S. Gorfman

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Growth of thin films of hexaferrites prepared by chemical solution deposition

R. Kužel, M. Dopita, L. Horák, M. Soroka, J. Prokleška and J. Buršík

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Mechanochemical synthesis and structural characterization of hexaflurosilicate containing MOFs

Y. Xu, S. Li, J. Xu, X. Zou, J. P. Darby, A. J. Morris, T. Friščić and M. Arhangelskis

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Shedding a new light on nitro compounds: NIR-emitting quadrupole-structured dyes

B. Szymański, R. Kamiński, K. N. Jarzembska, P. Łaski and D. T. Gryko

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Synthesis of iron- and lithium-based oxalate compounds for use as cathode materials

O. Breen, C. O hUallacháin and T. Keene

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A novel family of hexanuclear macromolecular complexes obtained under ball-milling conditions

A. Daolio, G. Cagossi, A. Bacchi, P. P. Mazzeo and P. Pelagatti

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Synthesis and structure of highly non-stoichiometric garnets RE_3+xAl_5−xO₁₂ (0 < x < 0.6)

X. Fang, W. Cao, P.-L. Savary, V. Castaing, A. I. Becerro, C. Genevois, E. Veron, D. Zanghi, M. S. Dyer, A. Zandonà, P. Florian, F. Fayon, M. Allix and M. J. Pitcher

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Structure–property relationships in oxide ion conductors for energy applications: insight from diffraction, total scattering and spectroscopy

I. Radosavljević-Evans

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Synthesis, crystal structure, biological properties and theoretical calculations of 2-(2-aminophenyl)-1H-benzimidazol-3-ium dichloride

R. Rouag, L. Bendjeddou, A. H. Benahsene, N. Hadjadj, N. Aimene and H. Merazig

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Investigations of the biological activity of new sulfanilamide derivative: single-crystal X-ray diffraction analysis, DFT computational, in silico ADME and molecular docking studies

I. Benzitouni, N. Benarous, H. Bougueria and M. Boutebdja

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Order–disorder control in functional oxides

G. Marshall, J. S. O. Evans and I. R. Evans

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Study of the electronic ordering in quantum materials of RbV₃Sb₅ and Ir₂In₈Se

Y.-H. Liang, P.-C. Chang, W.-T. Chen, Y. Su, C.-S. Lue, S.-C. Wen and C.-H. Du

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X-ray diffraction study of bis(tetrazolyl)alkane-based Fe^II coordination polymers

A. Tołoczko, M. Kaźmierczak, M. Książek, M. Weselski, M. Siczek, J. Kusz and R. Bronisz

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Rb₄[As₂S₁₀]: a rubidium polythioarsenate(V) with an unusual discrete [S₃AsS(S₂)SAsS₃]⁴⁻ anion

K. Engel and T. Schleid

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Restoring superconductivity in hole-doped Pr₂CuO₄ via high-pressure phase transitions

M. Edwards and M. S. Senn

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Enhanced photostability and efficacy of hybrid zeolite-encapsulated UV filters for sunscreen applications

R. Arletti, R. Fantini, M. Fischer, R. Cavalli, M. Argenziano and L. Mino

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Crystal structure and computational study of cobalt(II) coordination polymer with 2,2′-dipyridylamine and anion of isophthalic acid

J. Rogan, L. Radovanović, D. P. Malenov and M. V. Rodić

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Oxidation state of ultrasmall dodecylamine-coated palladium nanoparticles probed by X-ray techniques

N. Kost, O. Prymak, K. Loza, M. Heggen, C. Weidenthaler and M. Epple

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Crystallographic and quantum chemical studies of xanthene-1,8(2H)-dione derivatives

L. Radovanović, A. Lazić, I. Đorđević, N. Trišović and J. Rogan

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Rationalizing the chiroptical behaviour of chiral hybrid metal halides: the role of composition and crystal structure

M. Moroni, C. Coccia, A. Dibenedetto, M. Morana, M. Boiocchi, K. Waldemar, G. Folpini, A. Petrozza, A. Mahata, E. Mosconi, F. De Angelis and L. Malavasi

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Residual stresses determination and analysis in dissimilar rotary friction joints using X-ray diffraction method

N. Ouali, B Cheniti, B. Belkessa and A. J. Hassan

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Solid and solution state structures of Cu^II macrochelates developed for theranostic purposes

N. V. May, M. Tosato, S. Franchi, S. De and V. Di Marco

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Investigation of a novel organocobalt complex of B₁₂ model catalyst

J. Liu, X. Yang and D. Hadleton

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A previously unnoticed RE–TM antimonide: CeFeSb₃

M. Schulze, B. Rubrecht, F. Seewald, Th. Doert and M. Ruck

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Second-harmonic generation effect enhanced by Li⁺ substitution for Na⁺ in (Li_xNa_6−x)Mo₉O₃₀

S.-H. Park, V. Vuksan, Y. Cheng, A. B. Arivjikh, M. Kurashvili, K. Gméling and L. Szentmiklósi

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Quaternary compounds in R–T–Al–M systems

S. Pukas and R. Gladyshevskii

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Competition between G-type, C-type and CE-type orbital ordering modes in Na- and Ca-doped Hg-quadruple manganite perovskites

B. R. M. Tragheim, S. Simpson, E.-P. Liu, W.-T. Chen and M. S. Senn

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Crystal structure of a copper(I) complex with the Schiff base of 2-(diphenylphosphino)benzaldehyde and aminoguanidine

M. M. Radanović, M. S. Kostić, M. V. Rodić, N. D. Radnović, Lj. S. Vojinović-Ješić and F. Perdih

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Surprising formation of a [Bi₆O₄(OH)₄]⁶⁺ cation in the dodecahydro-closo-dodecaborate hydrate [Bi₆O₄(OH)₄][B₁₂H₁₂]₃·10H₂O

A. Friedly, L. W. Zimmermann and T. Schleid

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Hybrid improper ferroelectricity in columnar (NaY)MnMnTi₄O₁₂

R. Scatena, R. Liu, V. V. Shvartsman, D. D. Khalyavin, Y. Inaguma, K. Yamaura, A. A. Belik and R. D. Johnson

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Force-triggered radical-type and ratiometric mechano-fluorescence of polyurethane elastomers containing innovatively modified [c2] daisy chain molecules with promoted stretchabilities and toughnesses

T. T. K. Cuc, T. C. Wu, T. M. Khang, P. Q. Nhien, B. T. B. Hue, W. T. Chuang and H.-C. Lin

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Structure–composition relationships in layered perovskite-related materials

A. Ali, V. A. Cascos, M. D. Jones, E. E. McCabe and S. J. Clark

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Crystal structures of the phases in the systems T₅M₃–T₅M′₃ (T = Ti, Zr, Hf; M = Al, Ga; M′ = Si, Ge, Sn, Pb, Sb, Bi)

Y. Tokaychuk and R. Gladyshevskii

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Correlation between structure and dynamic properties in SCO complex Fe(PM-BiA)₂(NCS)₂

J. Qi, P. Prakash, K. Schwärzer, H. Shahed, J. Allgaier, J. Perßon, Y. Sohn, D. Prajapat, I. Sergeev, K. Glazyrin, N. De Souza, D. Yu, B. Gasharova-Garbeva, Y. Mathis, A. Grzechnik, M. Angst, J. Voigt and K. Friese

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Unconventional charge transfer transition in KCo[Fe] Prussian Blue analogue

Y. Kholina and A. Simonov

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Structural description and thermal analysis of a new diphenate 1D coordination polymer

A. Benkanoun, F. Balegroune and S. Djehni

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Lattice constant prediction and thermochemistry of hexahalometallate A₂MX₆

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Structure elucidation of two different materials with TADF properties using three-dimensional electron diffraction

M. Bauer, U. Kolb, R. Graf and C. Haese

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Lattice match between coexisting cubic and tetragonal phases in PMN-PT at the phase transition

I. Biran, A. Bosak, Z.-G. Ye, I. Levin and S. Gorfman

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The power of antibiotic coordination frameworks towards enhanced antimicrobial activity

V. André, P. C. Alves, A. M. M. Antunes, D. Baptista, C. Bravo and P. Rijo

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Synthesis and structures of dimeric and polymeric carboxylates complexes of copper(II) and cobalt(II)

M. Benslimane and Y. K. Redjel

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Magnetism of gallium cuboferrites

K. Rećko, M. Orzechowska, M. Biernacka and B. Kalska-Szostko

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Investigation of structural correlations at dielectric and magnetic ordering in Cr/Fe doped α-Mn₂O₃

M. Chandra, S. Yadav, R. Rawat, R. J. Choudhary, A. K. Sinha and K. Singh

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Synthesis and crystal structure analysis of an Ni^II complex with Schiff base 2,6-diacetylpyridine-adamantane-1-carbohydrazide

M. S. Kostic, V. M. Leovac, M. G. Bogdanovic, L. S. Vojinovic-Jesic and M. M. Radanovic

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Structural characterization of MOFs using three-dimensional electron diffraction

M. D. Faye Diouf, M. Gemmi, D. Marchetti and A. Sala

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The use of the pair distribution function in metal–organic framework composites

C. Castillo-Blas, A. M. Chester, R. P. Cosquer, A. F. Sapnik, L. Corti, R. Sajzew, G. Robertson, F. Blanc, L. Wondraczek, D. A. Keen and T. D. Bennett

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Modular metal–organic magnets: structure informed design

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Analysis of MOFs underlying nets with ToposPro: occurrences and entanglements

D. M. Proserpio, L. Carlucci, P. Mercandelli and P. N. Zolotarev

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The interplay of temperature and extra-framework cations content on CHA-zeolite flexibility: implications on gas separation processes

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Exploring an X-ray induced transition in a rare-earth metal–organic framework: Tb-CU-10

J. J. Velazquez-Garcia, K. Basuroy, V. Quezada-Novoa, A. J. Howarth and S. Techert

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Rad(ical) naphthalimide-based coordination polymers

V. Mikaite and T. Keene

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Unveiling the crystallochemistry of a soft covalent organic framework during benzene and cyclohexane adsorption by in situ powder X-ray diffraction

A. Mauri, R. Vismara, M. Moroni, E. Roldán-Molina, J. A. R. Navarro and S. Galli

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A systematic study of crystal size influence on crystal sponge experiment outcomes

T. F. Alotaibi and S. J. Coles

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Molecular recognition of aromatics in spherical nanocages

J. Marti-Rujas, S. Elli, A. Zanotti, A. Famulari and F. Castiglione

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A six-membered ring molecular sieve achieved by 3D–3D topotactic transformation

J. Hu, J. Shi, Q. Wu, F. Xiao and Y. Ma

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The development and application of 3D ED method in crystalline porous materials

S. Wu and Y. Ma

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In situ investigation of water harvesting by CAU-10-OH metal–organic framework: a two-step process

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Hydrogen bond donating MOFs – synthesis and structure

L. Esrafili and C. M. L. Vande Velde

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Crystallographic insights into diverse water stability mechanisms of Zn MOFs

Xu Jia, C. Ren and L. Van Meervelt

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Control of structure and interpenetration degree transformations in Zn MOFs

C. Ren, X. Jia and L. Van Meervelt

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Gas sorption studies of mixed ligand metal–organic frameworks containing substituted diimide ligands

E. Batisai, L. Mbonzhe, R. Mahwasane, N. Chatterjee and C. Oliver

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Determining active sites in zeolite structures using anomalous diffraction at the Al K edge

P. Rzepka, K. Mlekodaj, J. Dědeček and J. A. van Bokhoven

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Novel BioMOF@PAN mixed matrix membranes as highly performant adsorbing materials for multiple heavy metal ion removal

R. M. Percoco, P. Escamilla, M. Monteleone, T. F. Mastropietro, J. C. Jansen, E. Pardo and D. Armentano

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Efficient nickel and cobalt recovery by metal–organic framework based mixed matrix membranes (MMM-MOFs)

W. Iqbal, J. Navarro-Alapont, J. Ferrando-Soria, P. Magarò, R. Elliani, A. Tagarelli, C. Maletta, T. F. Mastropietro, E. Pardo and D. Armentano

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A new chiral metal–organic framework with spiranes

E. Kováts, D. Földes, G. Bortel and S. Pekker

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Hybrid materials of metal halide nano-sized clusters orderly confined in single-crystal metal–organic reticular materials

O. Hordiichuk, Y. Okis, A. Kuznietsov, A. Yanchak, J. de Montmollin, C. Fuller, M. Wörle, D. Chernyshov and M. Kovalenko

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Grace titanium silicate-1 for treatment of crystal violet and methylene blue by wastewater

H. Lazarova, R. Resew, L. Tsvetanova, B. Barbov and B. Shivachev

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In situ PXRD studies of poly(heptazine imide)-based adsorbents

M. Ilkaeva, P. Ouro, I. Krivtsov, M. Sardo and L. Mafra

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Do supramolecular synthons predetermine crystal packing of giant supramolecules?

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Carbonyl hypoiodites as halogen bond donors

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Modification of intermolecular interactions by inducing proton transfer in a multicomponent crystal based on malonic acid and 4,4′-bipyridine

E. Patyk-Kaźmierczak, F. Izquierdo-Ruiz, A. Lobato, M. Kaźmierczak, I. Moszczyńska, A. Olejniczak and J. M. Recio

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Discovering new materials and properties with the help of σ/π-hole interactions

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Aromatics Analyser 2 and a unified approach to aromatic interactions

C. J. Kingsbury and I. J. Sugden

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In 'Au' over metallophilic interactions

C. van Staden, D. V. Kama, R. E. Kroon, C. Matthews, M. Schutte-Smith, L. Moskaleva and H. G. Visser

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Ternary halogen-bonded cocrystal design using Ni^II complex containing isothiocyanate ligands as halogen bond acceptor species

L. Posavec, A. Tripathi, M. Arhangelskis and D. Cinčić

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Insights into role of non-covalent interactions in achieving pressure-induced linkage isomerism of nitrite ligand

K. Potempa, D. Paliwoda, K. N. Jarzembska, A. Krówczyński, P. Borowski, M. Hanfland and R. Kamiński

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Interplay of halogen bonding and semi-coordination in Co^II single-ion magnets

P. Přecechtěl, O. F. Fellner, R. Herchel and I. Nemec

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Different hydrogen-bond networks in two 1D bimetallic oxalate compounds: ACr(C₂O₄)₂(H₂O)₄ (A = Li, Na)

H. Kherfi, M. A. A. Benhacine, M. Hamadène and F. Balegroune

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Structural design, Hirshfeld analysis and noncovalent interactions of newly synthesized Ni^II complex with a dithiocarbazate ligand

C. C. Gatto, C. Q. O. Cavalcante and F. C. Lima

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Charge transfer causes bulk conductivity through π–hole interactions

L. Molčanov, K. Molčanov, M. Jurić and L. Pavić

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Synthesis, crystal structure, Hirshfeld surface analysis and framework energy study of a new Ni coordination complex with 1,10-phenanthroline

B. S. Yeddiou and M. A. Bensegueni

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Piezosolvatochromic insights into solvent–solute interactions

S. Sobczak and A. Katrusiak

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Pre-nucleation clusters in liquid benzoic acid

L. Sironi, G. Macetti and L. Lo Presti

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Host–guest interactions guide pentamidine folding inside and outside the cavities of macrocyclic hosts

O. Danylyuk and K. Kravets

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Unraveling the mysteries of intramolecular hydrogen bonding defined by the phosphoryl group

A. Pietrzak, P. Nowak and T. W. M. Wolf

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Diversity of the host–guest crystalline assemblies of p-sulfonatocalix[n]arenes with benzamidines

K. Kravets, L. Contini, F. Grepioni and O. Danylyuk

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Decoding amino acid@cucurbit[7]uril through X-ray diffraction: balancing hydrophobicity and ion–dipole interactions

E. Zaorska and M. Malinska

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Noncovalent interactions – an obscure aspect of the definition of isostructurality

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Macrocyclic molecules as potential drug carriers

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Coordinated water as hydrogen-bond acceptor – a joint CSD and DFT perspective

D. P. Malenov, J. M. Živković, D. Z. Vojislavljević-Vasilev, M. A. Mroginski and S. D. Zarić

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Parameterization of an intermolecular force field for halogen-bonded molecular crystals

S. G. Dash and M. Arhangelskis

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The peptoid's path to understand the role of CH⋯OC and CO⋯CO interactions in proteins

C. Tedesco, G. Pierri, N. D'Arminio, R. Schettini, A. Marabotti, F. De Riccardis and I. Izzo

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Quinolines as optimal halogen-bonding acceptors

G. Serrão, F. Scarpelli, M. Rosado and A. Crispini

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On the mechanism of cocrystal formation by mechanochemical reaction via low-melting eutectic: a time-resolved in situ monitoring investigation

P. P. Mazzeo, M. Prencipe, M. Masino, A. Bacchi, F. Emmerling and G. I. Lampronti

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Crystal structure, Hirshfeld surface analysis and spectroscopic studies of newly synthesized dithiocarbazate pyrazole compound

G. J. Lima and C. C. Gatto

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Cocrystallisation as a modular approach to smart materials discovery

H. Shepherd and L. Birchall

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Exploring the cocrystal network in the Cambridge Structural Database

T. E. de Vries, H. Meekes, P. Tinnemans, E. Vlieg and R. de Gelder

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Isostructurality, supramolecular isomerism and single-crystal-to-single-crystal transformations in a family of metal complexes with a new bipodal ligand

S. Chaudhary, R. M. Losus, Z. Rafiński and L. Dobrzańskaa

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On-demand polymorphism via lattice dynamics engineering

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Multi-component crystals from the gas phase

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Diversity and similarity in isonicotinamide two-component phases with alkyl carboxylic acids: focus on solvates

A. Semjonova, A. Kons, S. Belyakov, A. Mishnev and A. Bērziņš

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Tailoring halogen-bond donors for crystal engineering

S. van Terwingen, F. Nie and U. Englert

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Copper complexes of new unsymmetrical NNOO ligands: X-ray structure, NLO properties, catalytic oxidation and bromoperoxidase activities

D. Boucherabine

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Exploring co-crystallisation as a technique for taste-masking of nevirapine

K. Edkins, Y. Shen, M. Aucamp and H. E. Abdelhakim

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The influence of reaction conditions on co-crystals of isoniazid derivatives

M. G. Smith and A. Lemmerer

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Symmetry-constrained Monte Carlo for crystal structure prediction

G. Macetti, L. Sironi and L. Lo Presti

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Conformational diversity of tetra-O-ethyl-p-tert-butylcalix[4]arene and its molecular dynamics in the single-crystal unity

R. M. Losus, M. P. Krzemiński and L. Dobrzańska

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3,4-Disubstituted benzoic acids as coformers in the salts and cocrystals of pyrimethamine

A. Bajdas, K. Kedra and M. Ceborska

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Experimental electron density distribution in cocrystals of theophylline and pyromellitic acid

M. Kubicki, M. Gołdyn, E. Bartoszak-Adamska and A. M. Grześkiewicz

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Multicomponent crystals of sulfamic acid with amino acids as alternative piezoelectric/NLO materials

S. Bhattacharya, M. Gleeson, E. Kiely, P. A. Cazade, K. Hari, T. Ryan and S. Guerin

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Characterization of apremilast–halogen benzoic acid cocrystals

Y. Naumkina, J. Čejka and E. I. Korotkova

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Supramolecular isomerism in coordination polymers of Cd^II with an imidazole-based dipodal ligand

P. Le Garff, S. Chaudhary, R. M. Losus and L. Dobrzańska

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Crystalline forms of vitamin B7 – an example of a crystal engineer's nightmare

A. M Dąbrowska, W. Kołodziejczyk, N. Piechalak and I. D. Madura

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Controlling particle properties via crystal engineering: an example on quercetin hydrates, solvates and cocrystals

E. Parisi, G. Del Duca, E. Prandini, C. Fiore and E. Simone

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New multicomponent systems of the anti-cancer drug erlotynib

E. Pindelska, J. Kelner, J. Giebułtowicz, Z. Majka and I. Madura

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Protein assembly and crystallization with synthetic macrocycles

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New forms of imatinib

J. Čejka and T. Morys

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New hydrated salts of sparfloxacin: a supramolecular synthon analysis

A. C. S. Carvalho, M. Djaló, A. E. S. Cunha, M. Arpacioglu, V. André and T. Duarte

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Cocrystalline and co-amorphous systems of metformin with nonsteroidal anti-inflammatory drug meloxicam – synthesis, crystal structure and thermal properties

B. Wicher, B. Kobus and E. Tykarska

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Functionalization of anthracene-based solid-state photoluminescence sensors

A. Krawczuk, T. Patten, S. Friedl and N. Graw

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Crystal engineering of radical–radical cocrystals

N. T. Stephaniuk, A. M. Wehelie, L. K. Watanabe and J. M. Rawson

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Ultrafast photoinduced phase transition dynamics in the RbMnFe Prussian Blue analogue studied by streaming crystallography

E. Trzop, M. Hervé, G. Privault, S. Akagi, Y. Watier, S. Zerdane, I. Chaban, R. G. Torres Ramírez, C. Mariette, A. Volte, M. Cammarata, M. Levantino, H. Tokoro, S.-i. Ohkoshi and E. Collet

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A predictive tool for estimating the melting point of a binary mixture for mechanochemical syntheses and cocrystallizations

A. Bacchi, P. P. Mazzeo and M. Prencipe

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The curious case of the white pigment leucopterin in the wings of butterflies: crystal structure analysis by combination of X-ray diffraction with solid-state NMR and DFT-D calculations

F. Bravetti, L. Tapmeyer, K. Skorodumov, E. Alig, S. Habermehl, R. Hühn, S. Bordignon, A. Gallo, C. Nervi, R. R. Chierotti and M. U. Schmidt

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Exploring novel organometallic compounds: bridging catalysis and medicine through crystallographic insights

D. V. Kama, A. Brink, R. Alberto, V. A. Azov and A. R. Roodt

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Rhodium(I) carbonyl complexes as model nano-wired assemblies

P. P. Mokolokolo, M. Schutte-Smith, A. Brink and A. Roodt

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Nanosecond-lived excimer observation in a rhodium(I) crystalline complex via time-resolved Laue diffraction

P. Łaski, L. Bosman, J. Drapała, R. Kamiński, D. Szarejko, P. Borowski, A. Roodt, A. Brink and K. N. Jarzembska

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Effect of X-ray radiation on structure and properties of molecular crystals: from damage to a fine tuning

D. Chernyshov, C. A. Fuller, C. J. McMonagle and K. W. Törnroos

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Structures and biological properties of mono- and bis-pseudopurines

A. Bistrović, S. Raić-Malić and M. Cetina

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Applications of isometry invariants on material property prediction

J. Balasingham, V. Zamaraev and V. Kurlin

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Correlating particle informatics with surface wetting measurements

A. G. P. Maloney and A. A. Moldovan

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Metallo-organic chemistry of inert d⁶ low-spin Re^I–tricarbonyl synthon

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Structure determinations and phase transition study on new one-dimensional Fe^II coordination polymers using tetrazole derivatives

F.-H. Ho, B.-H. Chen, Y.-C. Chuang, C.-W. Bao, S.-C. Haw, J.-L. Chen, M.-H. Chiang and I-J. Hsu

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Characterization of phase transition behaviors of iron complexes based on pyridyl-tetrazole ligands

I-J. Hsu, C.-Z. Wu, C.-Y. Li, B.-H. Chen, Y.-C. Chuang, C.-W. Bao, S.-C. Haw, J.-L. Chen and M.-H. Chiang

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Structural, conductive and precursor properties of heterometallic compounds containing alkylammonium cations

M. Jurić, A. Lozančić, S. Burazer, S. Renka, K. Molčanov and L. Androš Dubraja

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Mn^II organo–inorganic salts as stimulus-responsive luminescent compounds

J. Perles, J. Piñataro, R. Garsed and P. Amo-Ochoa

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Mechanoflexibility in crystalline coordination polymers: correlating mechanical properties with structural prerequisites and consequences

M. Borovina, I. Kodrin, M. Pisačić, M. Zausnig and M. Đaković

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Utilizing structural studies for developing a new concept of aqueous electrolytes based on lithium 4,5-dicyanoimidazolate hydrates

M. Dranka, M. Fabiański, A. Zalewska, G. Z. Żukowska and W. Wieczorek

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Comparative analysis of the magnetic properties of organic compounds without metal atoms and their molecular and crystal structures

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How do non-covalent interactions affect the sensitivity of high-energy materials? Analysis of crystal structures of nitroaromatic molecules

D. S. Kretić, A. B. Đunović, I. S. Veljković and D. Ž. Veljković

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Crystal structure of cannabidiol inclusion complexes in native and methylated beta-cyclodextrins

K. Bethanis, E. Christoforides, A. Andreou and K. Hatziagapiou

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Temperature-related bending of isothiouronium hippurate trihydrate crystals

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Robustness and stability of the L-carnosine copper(II) dimer. Coordinatively unsaturated sites of the high-temperature structure

I. Đilović, D. Mrvoš-Sermek, M. Tašner and D. Matković-Čalogović

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Models of polaron fluctuations in LuFe₂O₄

K. A. H. Støckler, N. Roth, A. A. Feidenhans'l, S. Takahashi, E. Nishibori and B. B. Iversen

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Short-range order and 3D-ΔPDF in V_1−xMo_xO₂

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Structural complexity on local scale in Prussian Blue analogues

Y. Kholina and A. Simonov

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A lanthanide MOF with nanostructured node disorder

J. M. Bulled, S. Griffin, S. Canossa, N. Champness and E. G. Meekel

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Understanding complex order in thin film structures with the 3D-ΔPDF method

J. Bang, N. Strkalj, M. Trassin and T. Weber

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Structural characterization with electron pair distribution function data

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Investigating amorphous materials with total scattering and coarse-grained approaches

T. C. Nicholas, V. L. Deringer and A. L. Goodwin

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One-dimensional diffuse scattering and homometry

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Characterising the local structures of metal halide clusters in MOFs using deep learning

C. A. Fuller, L. S. P. Rudden, O. Hordiichuk, Y. Okis, M. Kovalenko and D. Chernyshov

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New improvements on the elastic diffuse scattering spectrometer CORELLI at Oak Ridge

A. Minelli, Z. Morgan and F. Ye

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Digging deeper into the irreversible disordering of nanocrystalline TiO₂-rutile electrodes

M. A. Karlsen and D. B. Ravnsbæk

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An all-order phonon approach to thermal diffuse scattering

B. Fahl and A. Simonov

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Big-box modelling of pair distribution function using RMCProfile7 program

W. A. Slawinski

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Stacking-disordered structure of Pigment Orange 13 (C₃₂H₂₄Cl₂N₈O₂) from electron diffraction

T. E. Gorelik and M. U. Schmidt

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Archaeometrical contribution of synchrotron beamlines

S. Réguer, E. Bérard, C. Mocuta and D. Thiaudière

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Imaging of pigments and alteration products at the surface of paintings by Johannes Vermeer using macroscopic X-ray powder diffraction scanning (MA-XRPD)

F. Vanmeert, S. Centeno, J. Delaney, K. Dooley, K. Janssens, K. Keune, A. Krekeler, D. Mahon, E. Oberthaler, S. Penot, C. Pottasch, A. Vandivere, I. Verslype, S. de Meyer and A. van Loon

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The magic scroll of Ampus (Var, France) future 'Musée des écritures'

A. King, J.-P. Itié, S. Schoeder, F. Pizzorni-Itié, L. Bachelot, M. Gorea and C. Chilli

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The crystallographic diversity of pozzolanic phases in ancient Roman concrete

M. Secco, S. Dilaria, G. Ricci, V. Razzante, A. Famengo, G. Dal Sasso and G. Artioli

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Shedding light into metal corrosion on Tang dynasty gilded bronzes using 3D electron diffraction

P. P. Das, A. Gomez-Perez, A. S. Galanis, I. Liritzis and S. Nicolopoulos

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Enhanced characterization of ancient glasses through advanced tomographic techniques @ SESAME Synchrotron

P. Hans, G. Dardeniz, A. Saadaldin, L. Khan, N. Stucchi, G. Franceschin, S. Al Khasoneh and G. Iori

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X-ray powder diffraction: a hub in the integrative study of the schematic Holocene rock art

C. Théron, N. Blanc, P. Bordet, E. Chalmin, E. Company, C. Defrasne and C. Dejoie

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Symmetries and pseudo-symmetries in a sophisticated piece of graphic art and beyond

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Degradation processes of colored papyri from Ancient Egypt

C. Montembault, C. Dejoie, M. Cotte, M. Burghammer, C. Dugand, M. Gervason, E. Simonnet, P. Bordet and P. Martinetto

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A crystallographic approach to the study of dinosaur eggshells of 70 Mya from Mexico

S. C. Tarantino, M. Zema, D. Siliqi, F. Capitelli, M. P. Riccardi, F. Baldassarre, D. Malerba, M. J. Rosales-Hoz and A. Moreno

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Earth-based mortars in the built heritage: recovering the urban heritage of the Canary Islands, Spain

I. Díaz-Ramos, S. Dilaria and G. Artioli

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Portable handheld XRF and μ-XRD examination of a late Roman copper cauldron

Z. May, B. Bajnóczi, V. Mozgai and Z. Mráv

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118 semesters with young and not so young crystallographers

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From local minimum to local minimum, when is a young career going to lock-in?

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Academia or: how I learned to stop worrying and love the chalk

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Is my crystal structure solved correctly?

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We've seen it all: a service crystallographer's practical creative advice to students of the art

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A toolkit for young crystallographers in need of more learning resources

S. C. Ward, I. Gimondi, N. T. Johnson, A. J. Peel and Y. Olatunji-Ojo

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Creation of a Young Crystallographers section at the French Association of Crystallography

E. Duverger-Nédellec, M. Dallon, N. Caramello, A. Chretien, N. Casaretto, M. Long, T. Stephant, F. Guiot and J. Forté

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Which one is the right space group?

L. Bereczki, K. A. Béres, E. Kováts, P. Bombicz and L. Kótai

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Creation and analysis of a single-crystal X-ray diffraction experiment benchmark database

D. Brüx and F. Kleemiss

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How does a diffractometer find a unit cell and what can you do when it fails?

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Space groups – unnecessary knowledge from yesterday?

R. Herbst-Irmer

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Absolute intensities and minimal required number of crystals in PXRD

E. Vlieg, P. Tinnemans and R. de Gelder

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Analyzing approximate periodic symmetry in molecular structures

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Anomalous dispersion – versatile and useful

M. Bodensteiner, F. Meurer and C. Hennig

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On the effectiveness of first-year-of-university mathematics and somewhat brute force computing when developing new methods in crystallography

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On the Lorentz correction for grazing-incidence X-ray diffraction

F. Gasser, J. Simbrunner, M. Fratschko, H.-G. Steinrück and R. Resel

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Richard Feynman's visual hint gave birth to a new area of continuous crystallography

O. Anosova and V. Kurlin

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Lost in translation – using CIF dictionaries for semantic data validation

A. Vaitkus, A. Merkys and S. Gražulis

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Raw Data Letters – describing and publishing raw diffraction data in a FAIR way

S. Coles, J. Helliwell, J. Hester and L. Kroon-Batenburg

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AI and structural biology: the future of biomolecular structure determination

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Automation in small-molecule crystallography: capabilities and challenges

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Big box, small box, black box, George Box: some personal thoughts on determination and interpretation of structural models

S. J. L. Billinge

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Error estimates in atom coordinates and B factors in macromolecular crystallography

J. R. Helliwell

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Can you still get 'Marshed'? Experience versus algorithms

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Pseudo-centrosymmetry can confuse automatic space group determination

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Open the black box with X-Area's intuitive, interactive and colourful data quality assessment graphics

L. C. Folkers, F. Hahn and J. Richter

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Demystifying CCP4 Cloud concepts: safeguarding structure determination through data structure and automation

M. Fando, E. Krissinel, A. Lebedev, O. Kovalevskyi, J. Wills, R. Keegan, C. Ballard, R. Nicholls, V. Uski and D. Waterman

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Single-crystal XRD: black box versus experienced crystallographer

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First implementation of tight-binding methods (xTB) for quantum crystallographic refinement

B. Ebel and F. Kleemiss

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The crystal isometry principle has made transparent the black boxes of structural databases

D. Widdowson and V. Kurlin

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Quality control of the chemical information in the Crystallography Open Database

A. Merkys, A. Vaitkus, E. Šidlauskaitė, M. Urbonaitė, A. Grybauskas and S. Gražulis

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Effects of polymorphism upon network solids

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Balancing the mechanochemical force for crystal polymorph control

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Searching for new polymorphs by epitaxial growth

J. Simbrunner, B. Schrode, T. Fritz, R. Forker and R. Resel

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A seventh blind test of crystal structure prediction methods

L. M. Hunnisett, J. Nyman, N. Francia, G. Sadiq, I. Sugden and J. Cole

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Decocrystallization as a new route to elusive polymorphs

P. Nowak, A. Jeziorna and M. K. Dudek

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Additive-assisted mechanochemical control of caffeine:anthranilic acid co-crystal polymorphs

Z. Čerpakovska and A. Bērziņš

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Polymorph screening at surfaces of a benzothienobenzothiophene derivative: discovering new solvate forms

A. M. James, R. Resel, P. Brocorens, J. Cornil, L. Maini, P. Pandey and Y. Geerts

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Solid-to-solid phase transitions in two isostructural Bi^III complexes and their solid solution

A. M. Grześkiewicz, G. Dutkiewicz, O. Aygun, I. I. Ozturk and M. Kubicki

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Spironolactone polymorphism: do new methods yield new insights?

C. Golz and A. Krawczuk

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The search for the fourth stable polymorph of lapachol

N. Méndez, M. A. Martínez-Cabrera and L. Suescun

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Crystallization of molecular glass: from amorphous state to new polymorphic forms in the API sodium naproxen

N. Dadivanyan, G. Nénert, L. Ding and M. Orlova

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Structural description of dehydration and polymerization in cGMP crystals in light of the origins of life

K. Ślepokura, W. Dudziak, J. E. Šponer, A. Kovařík and R. Matyášek

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Polymorphism of ribavirin at high pressure

B. Tiwari, N. Giordano, H. P. Liermann and S. Parsons

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Rich polymorphic landscape of binary systems of meloxicam with imidazole and pyrazole

A. Jeziorna, P. Nowak, D. Senthurpandi and M. K. Dudek

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Pushing technique boundaries to probe conformational polymorphism

M. R. Ward, C. R. Taylor, M. T. Mulvee, G. I. Lampronti, A. M. Belenguer, J. W. Steed, G. M. Day and I. D. H. Oswald

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Polymorphism in triglyceride systems: in bulk and in emulsion droplets

D. Cholakova, S. Tcholakova and N. Denkov

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Ion-induced cocrystallisation and polymorph screening

U. Baisch and L. Vella-Zarb

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Unveiling dehydration and solid–solid phase transition through single-crystal-to-single-crystal transformation: a case study of AZD9898

O. D. Putra and A. Pettersen

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Ranolazine: crystal structure determination and investigation of its metastable polymorphs

L. Chelazzi, S. Ciattini, E. Fantechi, J. F. C. Silva, P. S. Pereira Silva, M. Ramos Silva, M. E. S. Eusebio and M. T. S. Rosado

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Approaches for an inclusive teaching and outreach in geosciences

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The origin of the crystals' allure

J. M. Garcia-Ruiz, T. de la Rosa and G. Bustelo

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Teaching crystallography on real data in life sciences and beyond

S. Gražulis, A. Merkys, A. Vaitkus and A. Grybauskas

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Leveraging the Cambridge Structural Database for contextualised learning

I. Gimondi, Y. Olatunji-Ojo, A. Peel and S. Ward

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RODIN: a resource of diffraction data for teaching, training and demonstration

N. T. Johnson, M. R. Probert and P. G. Waddell

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What does CO₂ look like? Explaining crystallography to elementary school kids with the 'Maus' – one of Germany's longest running science TV shows for kids

L. C. Folkers and M. Fark

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Hands-on challenge-based teaching in crystallography undergraduate practicals

S. J. Coles and P. Horton

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Crystal structure analysis in school

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Curious Chemist summer camp at the Research Centre for Natural Sciences in Hungary

L. Bereczki, G. Györik, N. V. May, T. Holczbauer, S. De, P. Bombicz, A. Wacha, Z. Varga and A. Tompos

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Crafting engaging and impactful crystallography courses: insights from higher education and summer schools worldwide

M. Zema and S. C. Tarantino

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The Africa education program for training Kenyan high school teachers on 'Learning How Science Works with Crystals' and the first African crystallization contest in schools

J. Kiano, P. Gitari, M. Njogu Mbogua, S. Derese, F. Otalora and J. M. Garcia-Ruiz

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CNCC – Concurso Nacional de Crecimiento de Cristales de Uruguay: 10 years of a successful crystal growing competition for schoolchildren and more

I. Aguiar, N. Alvarez, V. Costa, I. Galain, E. García, A. Grenni, N. Méndez, F. Menéndez, F. Mesa, M. Mombrú, I. Núñez, S. Pioli, C. Rojas, L. Suescun, S. Valiero, M. Viera and C. Yañez

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Addressing crystallography misconceptions for chemistry students

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What I gained from Erice

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Erice: personal reminiscences 1998–2024

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Erice School of Crystallography: from an attendee to a member of the organising committee

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Erice: an orange boost for my PhD

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Detecting the unseen: living with neurological disorder

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A crystallographic learning path for high school students: building a diffractometer using programmable Lego bricks

A. Ienco, S. Desideri and B. Tiribilli

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Crystallography in school?! A teacher's view

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A museum of molecular models

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Crystallography: X-ray vision – a textbook for secondary school and university teachers and students

S. Galli, M. Moret and P. Roversi

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Using crystal structures from the Cambridge Structural Database in schools

I. Gimondi, S. C. Ward, A. J. Peel and Y. Olatunji-Ojo

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Implementing X-ray crystallography into courses at a student laboratory

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Leveraging PDBe, PDBe-KB and AlphaFold protein structure database for enhanced structural biology

D. Gupta, PDBe Team, wwwPDB Consortium, PDBe-KB Consortium and AFDB

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Development and characterization of reactive hydro-closo-borates with [B_nH_n]²⁻ anions (n = 10 and 12): from new crystal motifs to high-energy materials

R. Aghaei Hakkak and T. Schleid

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Unveiling crystal packing of N-(6-aminopyridin-2-yl)formamide through intermolecular interaction energies

M. G. Bogdanović, M. N. Wyshusek, G. J. Reiss and M. V. Rodic

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Subcritical clusters of liquid benzoic acid: insights from molecular dynamics simulations

L. Sironi, G. Macetti and L. Lo Presti

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A multi-technique approach for gaining insight into 3APS solvates

M. Lippi, M. Goudjil, P. Rossi, J. Ceccarelli and P. Paoli

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Chiral hybrid organic–inorganic metal halides: effect of composition and crystal structure tuning on the chiroptical properties

M. Moroni, C. Coccia, A. Dibenedetto, M. Morana, M. Boiocchi, K. Waldemar, G. Folpini, A. Petrozza, A. Mahata, E. Mosconi, F. De Angelis and L. Malavasi

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Advances

Recently published Advances articles are given below.

Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy R. S. Telyatnik (2024). Acta Cryst. A80, https://doi.org/10.1107/S2053273324007666.

Understanding extended homometry based on complementary crystallographic orbit sets Z. Zhang, Y. Shen & J. Sun (2024). Acta Cryst. A80, https://doi.org/10.1107/S205327332400007X.

Parameterized absorptive electron scattering factors M. Thomas, A. Cleverley & R. Beanland (2024). Acta Cryst. A80, https://doi.org/10.1107/S2053273323010963.

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