Acta Crystallographica Section A
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Volume 78| Part a2

ISSN: 2053-2733

August 2022 issue

Abstracts of the 33rd European Crystallography Meeting

Versailles, France, 23-27 August 2022

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abstracts

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Fighting the enemy – understanding SARS-CoV-2 and its disease-causing mechanisms

J. Esbjörnsson

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Code crack of colour diversity

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XFEL- and synchrotron-based serial crystallography studies of the membrane-bound proton pump cytochrome c oxidase

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The orchestration of NHEJ factors at DNA double-strand breaks by the Ku70/Ku80 heterodimer

M. Seif El Dahan, A. K. Stavridi, P. Frit, P. Legrand, S. Baconnais, E. Le Cam, P. Calsou, T. L. Blundell, A. K. Chaplin, J. B. Charbonnier and V. Ropars

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The extracellular juncture domains of Type 5 autotransporters

J. Weikum, A. Kulakova, G. Tesei, S. Yoshimoto, L. Vejby Jægerum, M. Schütz, K. Hori, M. Skepö, P. Harris, J. C. Leo and J. P. Morth

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Electron diffraction of 3D nanocrystals: an emerging technique in structural biology

C. Moriscot, W. L. Ling, G. Schoehn and D. Housset

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Atomic resolution structure determination of larger macromolecular complexes by cryo-EM and X-ray crystallography

A. Chari and H. Stark

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Structural chemistry of layered hybrid perovskites

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Microstructures induced by phase transformations under extreme conditions

A. Dewaele, L. Henry, R. Fréville, C. Denoual, N. Guignot, A. King, B. Nicolas, E. Boulard, Y. Legodec and G. Garbarino

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Multivariate innovative methods for the analysis of in situ X-ray powder diffraction data collected in the presence of chemical, spatial, temperature or time gradients

M. Lopresti, L. Palin, E. Conterosito, B. Mangolini, C. Rocco and M. Marco

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Quantum crystallography of (macro)molecular crystals for everyone

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Electron crystallography – diverse facets of nanocrystalline materials

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Diversity in crystallography: fact or fiction?

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Analyzing single-crystal diffuse scattering

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Configuring material properties by crystal engineering

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Battery cathode crystal structures: seeking to simplify complexity

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Intermolecular interactions 'stabilising' a crystal structure – truth or wishful thinking?

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René-Just Haüy and the birth of modern crystallography

D. Cabaret and J. C. Boulliard

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A scientific yard next to the restoration yard of Notre Dame de Paris

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Fitting, refinement and validation of atomic models in cryo-EM maps using TEMPy2

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New tools and pipelines for continuous heterogeneity analysis from cryo-EM using normal modes and 3D Zernike polynomials

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

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Automatic decision on optimal resolution cut-off with PAIREF

M. Maly, K. Diederichs, J. Stránský, K. Adámková, J. Dohnálek and P. Kolenko

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Slice'N'Dice: maximising predicted models for structural biologists

A. J. Simpkin, L. G. Elliot, D. J. Rigden and R. M. Keegan

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Exploring generality of experimental conformational changes with AlphaFold predictions

A. Castellví, A. Medina, G. Petrillo, T. Sagmeister, T. Pavkov-Keller, F. Govantes, K. Diederichs, M. Sammito and I. Usón

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B₁₂-dependent radical SAM enzymes: structural and mechanistic perspectives of emerging catalytic machineries involved in antibiotic biosynthesis and the microbiome

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The coronavirus structural taskforce

G. Santoni and A. Thorn

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Structural and functional characterization of TraA, the Relaxase A Gram-positive Type IV secretion system (T4SS)

T. Berger, A. Reisenbichler, C. Michaelis, E. Grohmann and W. Keller

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Control of phosphodiesterase activity in RbdA, a regulator of biofilm dispersal

C. Cordery, J. Craddock, J. Webb, M. Walsh and I. Tews

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Using crystallographic 'failures' to identify artificial and endogenous inhibitors for plant growth and defence pathways

U. Shahul Hameed, R. Zarban, I. Haider, M. Jamil, S. Al-Babili and S. Arold

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Successful sample preparation for serial crystallography at synchrotrons and XFELs

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Protein quality control for improved data reproducibility and reliability

K. Remans, A. De Marco, N. Berrow, M. Lebendiker, M. Garcia-Alai, S. Knauer, B. Lopez-Mendez, A. Matagne, A. Parret, S. Uebel and B. Raynal

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Serial crystallography: a game changer in crystallization and crystal handling

K. Rollet, R. De Wijn, P. Pachl, L. Coudray, P. Bénas and C. Sauter

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Screening approaches that explore chemical space in order to identify suitable starting conditions for structure determination by cryo-EM or other methods

P. D. Shaw Stewart, T. O. Kwan, S. A. Kolek, A. E. Danson, R. I. Reis, I. Moraes and I. S. Camacho

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Nucleation and reproducibility in protein crystallization assisted by the crystallophore

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

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Conformational regulation in anti-CD40 antibodies

C. Orr, H. Fisher, I. Elliott, X. Yu, M. Glennie, A. White, A. Pearson, J. Essex, M. Cragg and I. Tews

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Anaplastic lymphoma kinases and ligands: structure, mechanism and antagonism in cancer and metabolism

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Equilibria between conformational states of the Ras oncogene protein revealed by high-pressure crystallography

N. Colloc'h, P. Lopes, M. Spoerner, A. C. Dhaussy, T. Prangé, H. R. Kalbitzer and E. Girard

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Structure-assisted design of carborane inhibitors of human carbonic anhydrase IX

J. Brynda, P. Rezacova, M. Kugler, K. Pospisilova, B. Gruner, J. Nekvinda, J. Holub, W. Das and M. Hajduch

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The interactions between guanine and uracil

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Structural studies of repressors from SorC/DeoR family

P. Rezacova, M. Soltysova, J. Skerlova, J. Brynda, P. Pachl, K. Skubnik and J. Novacek

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DciA, the ancestral replicative helicase loader

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High-resolution cryo-EM structure of a type II topoisomerase cleavage core complex with bound 18mer dsDNA

S. Najmudin, X. S. Pan, A. J. Beavil, N. B. Cronin, A. Ilangovan, L. M. Fisher and M. R. Sanderson

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RNA X-ray structures at atomic resolution that contain an essential constituent of the mRNA vaccines: N1-methylpseudouridine

B. Spingler, P. Nievergelt, F. Berliat and K. E. Mcauley

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Capturing snapshots of metalloenzymes in action

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Time-resolved studies on oxygenase catalysis

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Visualizing bi-enzyme complex dynamics by time-resolved crystallography

S. Sung, D. Von Stetten, P. Mehrabi, E. Schulz, R. Sterner, A. Kneuttinger, T. R. Schneider, A. Pearson and M. Wilmanns

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X-ray induced reduction of heme metal centres is protein-independent – implications for structural studies of redox sensitive proteins

V. Pfanzagl, J. H. Beale, T. Gabler, K. Djinovic-Carugo, C. Obinger, E. Beale and S. Hofbauer

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Multimetal methyltransferase making methanogenesis

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Mammalian rhodopsin dynamics using an X-ray free-electron laser

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Mechanism of a proton-dependent lipid transporter involved in teichoic acid synthesis

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The antibiotic darobactin mimics a β-strand to inhibit outer membrane insertase

R. Jakob, H. Kaur, J. K. Marzinek, R. Green, Y. Imai, J. R. Bolla, E. Agustoni, C. V. Robinson, P. J. Bond, K. Lewis, T. Maier and S. Hiller

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Towards the comprehension of the assembly and opening of the MexAB-OprM efflux pump involved in the antibiotic resistance of Pseudomonas aeruginosa

Y. Ntsogo, M. Lustig, E. Boyer, L. Daury, G. Phan, O. Lambert and I. Broutin

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Mechanism and dynamics of fatty acid photodecarboxylase

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Structural insights into mechanism of glycine reuptake inhibition

A. Shahsavar, P. Stohler, G. Bourenkov, I. Zimmermann, M. Siegrist, W. Guba, E. Pinard, S. Sinning, M. Seeger, T. Schneider, R. Dawson and P. Nissen

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Molecular snapshots of drug release from tubulin

M. Wranik and J. Standfuss

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Xtrapol8: automatic elucidation of low-occupancy intermediate states in crystallographic studies

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

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Photoactivation in a fluorescent protein proceeds via the hula-twist mechanism: revealed through TR-SFX

A. Fadini and J. Van Thor

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Fully autonomous end-to-end protein to structure pipelines: the CrystalDirect harvester on MASSIF-1

S. Rocchio, M. Andrew, M. José and B. Matthew

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Mechanistic basis for environment-controlled gene silencing by the histone-like nucleoid-structuring (H-NS) protein

U. Shahul Hameed, C. Liao, X. Zhao, M. Jaremko, J. Ladbury, L. Jaremko, J. Li and S. Arold

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Probing ligand-binding modes by 'temperature-resolved' macromolecular crystallography

C. Y. Huang, S. Aumonier, S. Engilberge, D. Eris, K. M. L. Smith, F. Leonarsky, J. A. Wojdyla, J. H. Beale, D. Buntschu, A. Pauluhn, M. E. Sharpe, V. Olieric and M. Wang

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Enabling high-energy large-unit-cell ultra-high-resolution X-ray crystallography on the P14 at PETRAIII beamline

G. Bourenkov, T. Schneider, U. L. Dakshinamoorthy, E. Paknia, R. Fogh, P. Keller, C. Flensburg, C. Vonrhein, G. Bricogne, C. Schulze-Briese and A. Chari

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The interaction of the Lactobacilli surface layer proteins with the lipotheichoic acids from the cell wall

N. Gubensäk, M. Eder, D. Vejzovic, T. Sagmeister, C. Grininger, F. Berni, E. Damisch, N. Malanovic, J. Codee and T. Pavkov-Keller

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Integrative methods in structural glycobiology

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Unveiling the substrate specificity of sulfatases, another important group of carbohydrate active enzymes

M. Dalgaard Mikkelsen, T. Barbeyron, E. Ficko-Blean, A. Naretto, R. Larocque, S. Genicot, T. Roret, M. Czjzek, A. S. Meyer and G. Michel

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Glycan-mediated activation of B cells in chronic lymphocytic leukaemia subsets

P. Cocomazzi, C. Minici, A. Iatrou, P. Maity, H. Jumaa, P. Ghia, K. Stamatopoulos and M. Degano

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Molecular recognition mechanism for the galactoside binding in a melibiose transporter MelB

L. Guan and P. Hariharan

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Polyuronic acid degradation by polysaccharide lyase family 7

M. Vuillemin, J. Fernandez, L. Klau, B. Pilgaard, E. Kiehn, F. Meilleur, F. Fredslund, D. Welner, A. Meyer, J. P. Morth, C. Rovira, F. Aachmann and C. Wilkens

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How predicted protein models help to illuminate the full protein universe

J. Pereira, J. Durairaj, L. Pantolini, G. Studer, X. Robin, A. Waterhouse, S. Bienert, G. Tauriello and T. Schwede

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Deep learning based hallucination of de novo protein assemblies accross the nanoscale

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A novel self-assembly mechanism for the S-layer in Lactobacillus acidophilus

T. Sagmeister, C. Buhlheller, N. Gubensaek, M. Eder, C. Grininger, L. Petrowitsch, A. Medina, C. Millán, I. Usón, Đ. Vejzović, E. Damisch, W. Keller and T. Pavkov-Keller

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PDB-wide model validation using deep learning based predictions of distances and contacts

F. Sanchez Rodriguez, G. Chojnowski, R. Keegan and D. Rigden

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AlphaFold-2 revolution for crystallographic software

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

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Crystal structure, characterization and physical properties of lead-free organic–inorganic hybrid perovskites

S. Abdel-Aal, A. Abdel-Rahman, N. Claiser, M. Souhassou, J. Martorell and C. Lecomte

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The cation-dependent structural, optical and magnetic properties of molecular hypophosphite perovskites

A. Gagor, M. Mączka, D. Stefańska and A. Pikul

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Structural chemistry of ABX₃ molecular perovskites

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Dynamic, adaptive and self-healing crystals

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Pressure-induced phase transition in the ferroelectric hybrid perovskite (C₆H₁₁NH₃)₂[PbBr₄]

S. Pillet, M. Deutsch, A. Yangui, O. Pages, M. Baker Shoker, G. Bouchez and K. Boukheddaden

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A walk through the valley of weak interactions and diverse mechanical responses of crystals

M. Pisacic, L. Balen and M. Djakovic

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Ultra-fast rotor dynamics and gas reorientation in crystalline nanoporous architectures

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

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Insights into battery materials by electron microscopy

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Structural determination of a photoemissive chiral 3D silver(I)-benzenedithiolate coordination polymer

S. Hawila, A. Abdallah, J. L. Rukemampunzi, N. Guillou, A. Mesbah, A. Fateeva, G. Ledoux, S. Pailhès, R. Debord, F. Massuyeau, R. Gautier and A. Demessence

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TTF-based hydrogen-bonded organic frameworks: porous conducting crystalline materials

G. Mínguez Espallargas, M. Vicent-Morales, M. Esteve-Rochina, J. Calbo, E. Ortí and I. J. Vitórica-Yrezábal

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Negative thermal expansion and organic semiconductors

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Structural evolution of nanoparticles under realistic conditions observed with Bragg coherent X-ray imaging

M. I. Richard, M. Dupraz, C. Chatelier, C. Atlan, E. Bellec, N. Li, S. Labat, T. Schülli, E. Rabkin, O. Thomas, J. Eymery and S. Leake

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Uncovering the interplay of competing distortions in the Prussian blue analogue K₂Cu[Fe(CN)₆]

J. Cattermull and A. Goodwin

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Crystalline silicon gels as anode material for lithium ion batteries

S. L. Flores-Lopez, L. D. Santos-Gomez, N. Rey-Raap, I. Camean, A. B. Garcia, A. Arenillas and S. Garcia-Granda

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Cation order determination in Cu-based quaternary chalcogenide semiconductors by multiple edge anomalous diffraction

D. M. Többens and S. Schorr

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Structural characterization of pink MgCo_xNi_1−xSiO₄ (0 ≤ x ≤ 1) solid solutions with olivine structure

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

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Beam-sensitive nano-crystals: why only lowest doses yield the correct structures

H. Klein, E. Yörük and S. Kodjikian

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Design of high-temperature syntheses for cluster compounds (Bi_2xA_1−3x)[PtBi₆I₁₂] with A = Mn, Fe, Sn, Pb

M. A. Herz, K. Finzel and M. Ruck

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Epitaxial intergrowths and local oxide displacements in natural bixbyite

K. A. H. Støckler, N. Roth, T. B. E. Grønbech and B. B. Iversen

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Accurate crystal structure of Ice VI from X-ray diffraction with HAR

M. L. Chodkiewicz, R. Gajda and K. Wozniak

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Making ultrafast phase transition movie with streaming crystallography and femtosecond XANES in Prussian blue analogues

E. Collet, M. Herve, G. Privault, I. Chaban, E. Trzop, M. Cammarata, C. Mariette, K. Imoto, M. Yoshikiyo, H. Tokoro and S. Ohkoshi

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Time-resolved serial synchrotron crystallography for the functional characterization of proteins

P. Mehrabi and E. Schulz

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Steady-state and time-resolved X-ray scattering demonstrate that oligomerization processes limit photoactivation and recovery of the cyanobacterial orange carotenoid protein

E. A. Andreeva and J. P. Colletier

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Randomness in time-resolved serial crystallography data: alternatives to the binning and averaging approach

C. Casadei, A. Hosseinizadeh, G. Schertler, A. Ourmazd and R. Santra

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Transient hexatic phase observed by ultrafast high-coherence nanobeam diffraction

T. Domröse, T. H. Danz, S. Yalunin and C. Ropers

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Recent advances in data quality and versatility of laboratory PDF experiments

N. Prinz, D. Tsymbarenko and M. Zobel

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Neutron total scattering measurements under hydrostatic high pressure

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The local structure of oxygen deficient perovskite Sr₂ScGaO₅ polymorphs explored by total neutron scattering and EXAFS

M. Ceretti, G. Agostini, M. Brunelli, G. Cuello and W. Paulus

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Elucidating 2D charge-density-wave atomic structure in an MX-chain by the 3D-Δ pair distribution function method

L. Guérin, T. Yoshida, A. Simonov, B. Toudic, S. Takaishi and M. Yamashita

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Correlated linker disorder in a metal–organic framework

E. Meekel and A. Goodwin

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The concomitant role of amorphous precursors and organic molecules in forming colourful single-crystalline biominerals with convoluted porous structures

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Biomimetic and biological crystallization of amorphous precursors: from spherulites to functionally graded materials

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Bio-inspired films of crystalline calcium carbonate: 2D patterning by surface-driven liquid–liquid phase separation and hybrid amorphous-to-crystal transformation

C. Colas, T. Grunewald, F. Gobeaux, A. Campos, M. Burghammer, A. Baroni, P. Ferrand, V. Chamard and C. Chevallard

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Preferred orientation of freshwater shells of the species Sinanodonta woodiana and Anodonta anatina studied by neutron and X-ray diffraction

M. Kucerakova, J. Rohlicek, S. Vratislav, L. Kalvoda and K. Douda

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Mg-rich nanoparticles within Mg-poor calcite matrices: from coralline red algae to a widespread phenomenon in biomineralization

I. Polishchuk, N. Bianco-Stein and B. P. O. K. R. Pokroy

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Dynamic quantum crystallography – where are we now?

A. A. Hoser and A. O. Madsen

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Can we witness proteins traversing conical intersections via FEL-based crystallography?

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X-ray diffraction – a suitable probe for superconductivity?

J. Langmann, G. Eickerling and W. Scherer

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Towards a total interaction potential from experimental transferred electron density

E. Mocchetti, C. Jelsch, C. Didierjean and B. Guillot

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Tackling anomalous X-ray scattering via Waller's dispersion formula

N. Peyerimhoff, F. Kleemiss, M. Bodensteiner and F. Meurer

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Accessing the electronic structure and magnetism of linearly coordinated transition metal dopants with X-ray dichroism and resonant inelastic scattering

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Understanding the high-voltage crystallographic and electronic structure evolution in Li-ion battery cathodes through X-ray diffraction, scattering and spectroscopy

A. Sreekumar Menon, D. Walker, P. Thomas and L. Piper

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Experimental charge density and phase transition studies of a new hybrid perovskite: the complementarity between powder diffraction, single-crystal diffraction and magnetic measurements

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

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Tuning the band structure and Van Hove singularity in Sr₃Ru₂O₇ via isovalent out-of-plane Ba doping

C. O'Neil, M. Pelly, A. J. Browne, B. Gade, D. A. F. Almeida, A. W. Rost and A. S. Gibbs

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Influence of non-covalent interactions on solid-state emission of halogenated diphenyl phosphanyl anthracenes

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

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Commensurate and incommensurate superstructures in rare earth metal tellurides RETe_2−δ

T. Doert and H. Poddig

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Symmetry breaking and short-range order in aperiodic urea inclusion crystals

P. Rabiller, A. Simonov, C. Mariette, L. Guérin, A. Bosak and B. Toudic

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The importance of characterizing incommensurately modulated structures for the study of physical properties

A. Arakcheeva, A. Arakcheeva and A. Arakcheeva

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Fingerprinting phason strain

G. Nisbet, G. Beutier, M. De Boissieu, T. Yamada and H. Takakura

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Charge-density waves in EuAl₄ and SrAl₄

S. Van Smaalen, S. Ramakrishnan, S. Rohith Kotla, T. Rekis, J. K. Bao, C. Eisele, H. Agarwal, L. Noohinejad, M. Tolkiehn, C. Paulmann, B. Singh, R. Verma, B. Bag, R. Kulkharni, A. Thamizhavel, B. Singh and S. Ramakrishnan

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Variety and complexity of magnetic structures of rare earth-based nano-lamellar i-MAX phases

C. Colin, M. Barbier, T. Ouisse, E. Ressouche, Q. Tao, J. Rosen, R. Ballou, C. Opagiste and V. Petříček

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Search for long-range magnetic order in icosahedral quasicrystals

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Revealing the faulted structure of α-FeB and its implications

F. Igoa, E. Defoy, G. Rousse, Y. Le Godec and D. Portehault

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Chemical solution deposited strongly oriented thin films with potential magnetoelectric effect

R. Kužel, J. Buršík, M. Soroka and J. Prokleška

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From honeycomb structures to 2D quasicrystals: alkaline earth metal decorated Ti₂O₃ monolayers

S. Förster, S. Schenk, E. Cockayne, F. Wührl, L. V. Tran, M. Haller, O. Krahn, H. Meyerheim, M. De Boissieu and W. Widdra

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Square-triangle tilings: an infinite playground for soft matter

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(3+3)D incommensurately modulated structure of the τ phase in the Al–Cu–Zn system

M. Klementova, L. Palatinus, J. Bursik and O. Zobac

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Atomic resolution holography to study the local structure in quasicrystals

J. R. Stellhorn, K. Kimura, K. Hayashi, N. Happo, N. Fujita, S. Ohhashi and M. De Boissieu

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3D ED on epitaxial thin films

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

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Using 3D-ΔPDFs from electron diffraction data to determine local structure

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

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Single-crystal analysis of nanocrystalline materials: revealing details at atomic levels

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Characterization of the atomic structure of the Al_79.5Mn₁₆Pt_4.5 R-phase by 3D electron diffraction

L. Meshi, S. Syniakina and B. Grushko

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Frame-based kinematical refinement: a way to quantify dynamical effects in 3D electron diffraction

L. Palatinus and P. Klar

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Serial electron diffraction: strategies for data collection and analysis

R. Bücker, P. Hogan-Lamarre, P. Mehrabi, E. C. Schulz, G. H. Kassier and R. J. D. Miller

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Absolute structure of pharmaceutical salts of vilanterol using 3D ED – from Earth to the Space Station and back

P. Brazda, L. Palatinus, A. Jegorov, A. Gavenda and P. Vraspir

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Dare to spin – well diffracting protein nanocrystals through on-vortex crystallisation

G. Hofer, L. Calmanovici Pacoste, L. Wang, H. Xu and X. Zou

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Structure determination of a protein–peptide complex using microcrystal electron diffraction

A. Shaikhqasem, L. Machner, F. Hamdi, C. Parthier, F. L. Kyrilis, S. M. Feller, P. L. Kastritis and M. T. Stubbs

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Electron diffraction as a tool to study novel organometallic complexes

E. A. Thompson, A. A. Antson and H. T. Jenkins

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Thermal diffuse scattering and ab initio phonons in LaPdSb

M. Gutmann, D. Adroja, B. Rainford, K. Refson and M. Von Zimmermann

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Solution of single-crystal diffuse scattering problem using 3D-ΔPDF deconvolution

A. Simonov and Y. Kholina

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Pauflerite β-VOSO₄ as a 1D S = 1/2 Heisenberg antiferromagnetic system: crystal structure, disorder and thermal expansivity

C. Fuller, D. L. Quintero-Castro, A. Bosak and D. Chernyshov

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X-ray diffraction and periodic DFT calculations for modelling of hydrogen atoms in a mineral – pinnoite

M. Stachowicz, A. Huć, A. Hoser and K. Woźniak

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Diffuse scattering from crystals – quantifying the contribution of lattice dynamics and disorder

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Structural and chemical versatility in iron oxides under extreme conditions

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L. Bayarjargal, D. Spahr, J. König, V. Milman and B. Winkler

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Comprehensive determination of the high-pressure structural behaviour of BaTiO₃

C. Bull, C. Ridley, K. Knight, N. Funnell and A. Gibbs

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Binary arsenic nitride synthesized from elements under pressure

K. Dziubek, M. Ceppatelli, D. Scelta, M. Serrano-Ruiz, M. Morana, V. Svitlyk, G. Garbarino, T. Poręba, M. Mezouar, M. Peruzzini and R. Bini

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Cocrystal polymorphs and mechanochemistry – mechanism and kinetics

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Complex structures for a simple organic salt: the extraordinary self-assembly of fampridine hydrochloride

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M. Gryl, M. Kozieł and K. Nowakowska

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Learning the intermolecular history of an API through the application of Hirshfeld surface analysis tools

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The pressure–temperature phase diagram of tetramorphic pyrazinamide by vapour pressure and synchrotron X-ray diffraction under pressure

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C. Ponan, G. R. Williams, O. Magdysyuk and K. Bucar

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Metal centres as electron donors in σ-hole interactions

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M. Đaković, M. Pisačić and O. Mišura

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Less is more: how the lack of strong hydrogen bonds highlights the role of weak interactions

C. Tedesco, G. Pierri, R. Schettini, F. De Riccardis and I. Izzo

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Exploring the guest-induced structural dynamics in MOFs by in situ PXRD techniques

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Multivariate frameworks and the eye of the beholder

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A combined experimental and theoretical approach to interpret the anomalous thermal behaviour of Pb-exchanged zeolite (STI)

G. Cametti, D. Roos, S. V. Churakov, D. Prieur and A. C. Scheinost

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Pore architecture of the MIL-53(Al) mechanically controlled to intelligently modulate CO₂ adsorption

P. Yot, I. Paul, F. Alabarse, C. Thessieu, S. Wang, S. Christian and M. Guillaume

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Dynamic behaviour of a tetrapyridine-based crystalline supramolecular organic framework

D. Marchetti, F. Portone, F. Mezzadri, E. Dalcanale, M. Gemmi, A. Pedrini and C. Massera

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Anion–anion self-assembly via Matere bond and other σ-hole interactions

G. Resnati, A. Pizzi and M. Calabrese

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Interactions of aromatic ligands in sandwich and half-sandwich compounds

D. Malenov and S. Zaric

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Solid solutions as a means to investigate and exploit the structure–property relationships in molecular crystals

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n→π* charge transfer between an iodide anion and a quinoid ring

K. Molcanov, V. Milašinović, V. Vuković, A. Krawczuk, C. Hennig and M. Bodensteiner

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Simulation of lattice defects in quinacridone

M. U. Schmidt, B. Scherer and D. Brey

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Cooperative dynamics in metal–organic frameworks: from free and isolated to interacting synchronous rotors

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

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Understanding photoswitchable ferroelectrics by combined in situ XRD with light and electric field

L. Hatcher, M. Warren, B. Coulson and M. Joshua

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Quantum crystallography of titanium amides with agostic interactions

L. A. Malaspina and S. Grabowsky

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Refinement of anomalous dispersion parameters

F. Meurer, O. V. Dolomanov, C. Hennig, N. Peyerimhoff, F. Kleemiss, H. Puschmann and M. Bodensteiner

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Structural investigations of a magnetoelectric plastic crystal by complementary in situ multi-constraint (T, P, E) SC-XRD experiments

E. Tailleur, E. Wenger, M. Deutsch, M. Romanini and D. Aguilà-Avilés

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Host–guest chemistry in the solid state: stories on concomitant and sequential crystallization

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Prevalent polymorphism in ternary complexes using robust supramolecular synthons

A. Lemmerer and A. Salajee

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Supramolecular recognition in solution towards co-crystal formation

K. Edkins and Y. Shen

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Crystal engineering of supramolecular assemblies of bowl-shaped host molecules

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

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Heterogeneous nucleation of protein crystals

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Encapsulated nanodroplet crystallisation – unlocking structural resolution for sample-limited and complex molecular systems

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Chaperone compounds for co-crystallization of small molecules

C. Richert, T. Berking, W. Frey, T. Stuerzer and M. Adam

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Sublimation of multi-component crystals

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Synthesis of spin crossover (SCO) complexes through accelerated aging contact reactions

R. Lonergan and H. Shepherd

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Improve neutron measurement performance with AI and machine learning

P. Mutti, M. Boehm, Y. Le Goc, T. Weber, M. Noack and J. Sethian

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A critical review of neural networks for use with spectroscopic data

J. Schuetzke, N. Szymanski, G. Ceder and M. Reischl

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Cocrystal discovery with network science and machine learning

J. J. Devogelaer, H. Meekes, P. Tinnemans, E. Vlieg and R. De Gelder

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LaueNN: neural network based hkl recognition of Laue spots and its application to polycrystalline materials

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Understanding allostery in purine nucleoside phosphorylases by machine learning and molecular dynamics interaction databases

Z. Štefanić and B. Gomaz

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The multipolar model: still alive!

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Neural network predictors in quantum chemical topology

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DiSCaMB – a package for computations with aspherical atom form factors (HAR, TAAM)

M. Chodkiewicz, K. Woźniak, L. Patrikeev and P. Dominiak

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A periodic density source for a periodic system: using PAW-DFT for Hirshfeld atom refinement in XHARPy

P. N. Ruth, R. Herbst-Irmer and D. Stalke

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MATTS2021 data bank: application of cluster analysis to interpret electron density of atom types

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

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Investigating reaction intermediates under realistic conditions with diffraction, imaging and spectroscopy

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X-ray nano-analysis for energy-related materials at ESRF

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HRXRD and micro-CT investigation of stress and defects induced by a novel packaging design for MEMS sensors

A. Borzì, R. Zboray, S. Dolabella, S. Brun, F. Telmont, P. Kupferschmied, J. F. Le Neal, P. Drljaca, G. Fiorucci, A. Dommann and A. Neels

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

J. Gertenbach, G. Nénert, K. Forsberg and C. Colin

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Structural elucidation of novel metal–organic frameworks using 3D electron diffraction

A. Mansouri, B. Chen, P. Boullay, I. Dovgaliuk, G. Patriarche, G. Mouchaham and C. Serre

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Nanostructure characterization with pair distribution function analysis: tools for automated analysis

K. M. Ø. Jensen

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Unsupervised and supervised machine learning for total scattering and PDF analyses

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Symmetry-adapted pair distribution function analysis

T. Bird, P. Chater and M. Senn

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Direct visualization of magnetic correlations in frustrated spinel ZnFe₂O₄

J. R. Sandemann, T. B. E. Grønbech, K. A. H. Støckler, F. Ye, B. C. Chakoumakos and B. B. Iversen

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Most recent development big-box modelling in RMCProfile7

W. Slawinski, Y. Zhang, M. Tucker and H. Playford

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2D nanostructures at atomic scale: from energy and environmental applications to quantum devices

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Investigation of materials at the nanoscale using hard X-ray nanoprobes

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True molecular conformation and structure determination of remarkable polycyclic aromatic hydrocarbons

I. Andrusenko, E. Mugnaioli, M. Gemmi and W. Schmidt

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Evaluating the accuracy of Rietveld analysis for diffraction data from nanocrystalline powders

H. Hekmatjou and H. Ozturk

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Crystallography of clay nanotubes and one-dimensional periodic organization of water inside

A. D'Angelo, S. Rols, E. Paineau, S. Rouzière and P. Launois

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Operando X-ray diffraction studies of NASICON-type positive electrodes for Na-ion batteries

S. Park, J. N. Chotard, A. Iadecola, D. Carlier, F. Fauth, L. Croguennec and C. Masquelier

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Lithiation heterogeneities in full cells by combined neutron and synchrotron scattering techniques

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In situ PXRD studies of Cs-ion exchange in the zeolite chabazite

D. Parsons, A. Nearchou and J. Hriljac

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Understanding the material formation of high-entropy alloy nanoparticles: in situ study using coupled X-ray diffraction/ absorption spectroscopy

R. Pittkowski, D. Stoian, M. Arenz and K. Jensen

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Local order structural studies during electrochemical (de)intercalation by operando PDF analysis of the systems LiMoO₂ and NaMoO₂

M. Suchomel and M. Guignard

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Supporting high-quality experiments through better use of sample optical images

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Real-time pre-processing of serial crystallography

J. Kieffer, N. Coquelle, G. Santoni, S. Basu, S. Debionne, A. Homs and D. De Sanctis

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Interactive and unattended data collection driven by target dose on the Diamond Light Source I04 beamline

D. Aragao, R. Flaig, P. Romano and M. Mazzonana

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Data reduction in protein crystallography

M. Galchenkova, A. Tolstikova, O. Yefanov and H. Chapman

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MASSIF-1, the macromolecular beamline dedicated to automation

D. Nurizzo and M. Bowler

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Correlated disorder in thermoelectric materials

B. Brummerstedt Iversen

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Automated and meta-structure solution from powder diffraction in Python using pyobjcryst

V. Favre-Nicolin

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The crystal chemistry of binary beryllium dipnictides – new binary structure types between Zintl polyanions and Grimm Sommerfeld compounds

A. Feige, L. Bradaczek, M. Michak, D. Günther, M. Grauer, B. Mondal, C. Giacobbe, E. L. Bright, C. Benndorf, R. Tonner-Zech and O. Oeckler

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Structure of the active ingredient of Pepto-Bismol by 3D ED and STEM imaging

E. Svensson Grape, V. Rooth, M. Nero, T. Willhammar and A. K. Inge

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Multi-methodological approach to solve SBDS protein involved in the molecular mechanism of Shwachman–Diamond Syndrome

D. Siliqi, G. F. Mangiatordi, N. Sánchez-Puig, A. Gijsbers, M. Saviano, G. Lattanzi and E. Spinetti

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Characterisation of heterogenous phases in wood from the Mary Rose: insight from computed tomography pair distribution function analysis

K. M. Ø. Jensen, E. Rani Aluri, E. Sanchez Perez, G. B. M. Vaughan, M. Di Michiel, E. J. Schofield, S. J. L. Billinge and S. A. Cussen

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Coordinated development of tubes and optics for microfocus sources: new possibilities for X-ray analytics of cultural heritage materials

J. Wiesmann, J. Graf and P. Radcliffe

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Metal carboxylates in paintings – the study of their structure and behaviour

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

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Application of multivariate analysis to X-ray diffraction tomography: the study of medieval applied brocades

P. Bordet, F. Kergourlay, A. Pinto, N. Blanc and P. Martinetto

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Scanning electron diffraction microstructural studies to differentiate between ancient black glazed pottery and its contemporary replica

P. P. Das, S. Nicolopoulos, E. F. Rauch, E. Palamara and N. Zacharias

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Battery materials and diagnostics using advanced operando techniques

C. Villevieille

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From XFELs to synchrotrons and back: high-output serial crystallography to image the structure and dynamics of biological macromolecules

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Coherent diffraction imaging at space-group forbidden reflections

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

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Structural complexity in the RP phase La₂CoO_4+δ explored by synchrotron X-ray single-crystal diffraction and neutron powder diffraction

R. De Barros, M. Ceretti, W. Paulus, A. Bosak and V. Nassif

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EMBL at PETRA4 – an integrated facility for structural biology and imaging

S. L. S. Storm, G. Bourenkov, D. Liz, B. Clement, M. Agthe, D. Von Stetten, J. Albers, S. Fiedler, D. Svergun, M. Wilmanns and T. R. Schneider

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Space groups, the final frontier: a tutorial guide to some entries in International Tables Volume A

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You have the molecular structure – are you out of the black box?

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Efficient determination of possible twin laws using modified Rodrigues parameters

C. L. Hall, L. N. Midgley, C. G. Böhmer, N. Peyerimhoff and H. Puschmann

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The crystal isometry principle

V. Kurlin, D. Widdowson, A. Cooper and M. Bright

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Peering at the data inside the black box

R. Oeffner, A. McCoy, C. Millán, T. Croll and R. Read

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The role of archiving raw diffraction data in ensuring reproducibility in crystallography

L. M. J. Kroon-Batenburg

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Reliability and reproducibility in small-molecule crystallography

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The 'colouring' problem in the delafossite PdRhO₂ vanished?

H. Borrmann and J. Henn

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Reproducibility and the CSD

N. T. Johnson, S. C. Wiggin, I. J. Bruno and S. C. Ward

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Analysis of common buffer molecules' conformations in ligand–protein complexes

J. Macnar, D. Brzezinski and D. Gront

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How should we teach crystallography?

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Communicating crystallography to little people, the Bragg your Patterns project

H. Maynard-Casely, O. Patel, S. R. Batten, L. Lin and A. Duncan

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An interactive tool to explore the two-dimensional Fourier transform

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CCP4 Cloud as a system for crystallography teaching

M. Fando, E. Krissinel and I. Tews

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Ducks in space groups! Grasping arrangements of symmetry elements with 3D models

N. Graw, A. Krawczuk and D. Stalke

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Condensing a degree into a few hours of lectures

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Developing a playful crystallography learning method for undergraduate students – experiences from Benin

M. Y. Agbahoungbata, S. A. Bonou, T. D'Almeida and C. Borna

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Four editions of the Polish Crystallographic Olympiad

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Using crystallographic databases in undergraduate education – the example of the Cambridge Structural Database

I. Gimondi, Y. Olatunji-Ojo and S. C. Ward

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Teaching crystallography without a diffractometer

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Analytic representation of inhomogeneous-resolution density maps and real-space refinement

A. Ourjoumtsev, L. Urzhumtseva and V. Y. Lunin

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Trends in macromolecular structure data across 50 years of the Protein Data Bank

D. Harrus and wwPDB Consortium

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Search for optimal phasing parameters with SHELIXIR

P. Kolenko, J. Stránský, T. Koval, M. Malý and J. Dohnálek

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PDBe-KB: collaboratively defining the biological context of structural data

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Efficient automated matching of protein structural entities from a database to partitioned cryo-EM maps

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Disulfide bond formation between T-cell receptor and peptide epitope lowers the threshold of activation

C. Szeto, P. Zareie, A. Riboldi-Tunnicliffe, N. La Gruta, S. Daley and S. Gras

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More than a single effect by a single point mutation: molecular dynamics simulation of NPC1

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

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Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution

E. Erausquin and J. López-Sagaseta

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Structure of the diabetogenic I-Ag7 receptor with a bound hybrid insulin peptide

E. Erausquin, P. Serra, D. Parras, P. Santamaria and J. López-Sagaseta

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Schistolysin 2, a new parasporin-related protein from Schistosoma mansoni: structural and functional studies

A. Parpinel, P. Poteaux, S. Dos-Reis, C. Bon, B. Gourbal, L. Mourey, D. Duval and L. Maveyraud

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A highly specific N7-guanine RNA cap methyltransferase in an unusual locus of large RNA virus genome

A. Shannon, B. Sama, P. Gauffre, B. Makem-Tamekem, E. Decroly, B. Canard and F. Ferron

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Structural characterization of SARS-CoV-2 spike derived peptides presented by the Human Leukocyte Antigen A*29:02

L. Murdolo, S. Swaminathan, C. Szeto, C. Smith and S. Gras

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HLA-B*57-restricted immune response to HIV TW10 epitope drives for selection of specific TCR gene usages regardless of the viral load

D. Chatzileontiadou, C. A. Lobos, H. Robson, C. A. Almeida, C. Szeto, L. J. D'Orsogna and S. Gras

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Autoimmunity and molecular recognition in type I diabetes

J. Lopez Sagaseta, E. Erausquin, P. Serra, D. Parras and P. Santamaria

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Structure-based design and synthesis of piperidinol-containing molecules as new Mycobacterium abscessus inhibitors

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Toward new inhibitors of InhA, an essential protein from Mycobaterium tuberculosis, discovered by dynamic combinatorial X-ray crystallography

R. Tamhaev, L. Maveyraud, L. Mourey and C. Lherbet

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Inhibitor screening and structural characterization of virulence factors from SARS-CoV-2

S. Chatziefthymiou, M. Kuzikov, S. Afandi, E. Crosas, G. Pompidor, H. Taberman, B. Windschügel, J. Labahn, M. Kolbe and J. Hakanpää

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Structural determination of Mycobacterium tuberculosis and Rhodococcus erythropolis mycothiol disulfide reductases

J. Gutiérrez-Fernández, M. Hammerstad and H. P. Hersleth

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Structural characterisation of influenza epitopes presented by a prevalent Indigenous Australian Human Leukocyte Antigen

A. Nguyen, L. Hensen, P. Illing, C. Szeto, A. Purcell, K. Kedzierska and S. Gras

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Targeting the sphingolipid biosynthesis pathway of protozoan parasites as drug targets

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From fragment screening to fragment growing – new methods for drug discovery

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A fundamental study of protein dynamism to the rescue of drug design: application to hIDO1

M. Mirgaux, L. Leherte and J. Wouters

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Structural and functional studies of TBEV non-structural protein 5

P. Havlickova, J. Crossley, Z. Gardian, F. Dycka, I. Kuta Smatanova and Z. Franta

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Structural insight into the salivary serpins of Ixodes ricinus

B. Kaščáková, P. Havlíčková, T. Prudniková, J. Kotál, A. Chlastáková, Z. Beránková, H. Langhansová, J. Chmelař and I. Kutá Smatanová

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Interactions of probiotic bacteria with the human dendritic cell receptor DC-SIGN

C. Grininger, T. Sagmeister, L. Petrowitsch, M. Eder and T. Pavkov-Keller

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Getting it right from the start – collecting best data with the D8 VENTURE platform

M. Adam and V. Smith

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Interactions between hydrophilic polymers and biomacromolecules

J. Hašek, T. Koval, P. Kolenko, T. Skálová, J. Dušková and J. Dohnálek

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Structural and functional studies of cyclodipeptide synthases with RNA microhelices mimicking their tRNA susbtrates

Z. Marouf, P. Fernández Varela, C. Tellier, M. Glousieau, J. C. Cintrat, N. Morellet, M. Gondry, E. Lescop and J. B. Charbonnier

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SorC protein family: the structural insight into their DNA recognition

M. Nováková, J. Škerlová, J. Brynda, I. Sieglová, M. Fábry and P. Řezáčová

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Mechanism of regulation and neutralization of tRNA-phosphorylating small RelA-SpoT homologue toxins

L. Dominguez Molina, T. Kurata, A. Talavera Perez, V. Hauryliuk and A. Garcia Pino

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Molecular insights into the HLA-B35 molecules' classification associated with HIV control

C. Lobos, D. Chatzileontiadou, B. Sok, C. A. Almedia, H. Halim, L. D'Orsogna and S. Gras

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Mitochondrial COA7 is a heme-binding protein with disulfide reductase activity, which acts in the early stages of complex IV assembly

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Structural and molecular characterization of the aminoglycoside phosphotransferase APH(3')-IIb from Pseudomonas aeruginosa

J. Kowalewski, M. Gelin, J. F. Guichou, G. Labesse and C. Lionne

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TNA: apply for access to laboratories of excellence in molecular scale biophysics research infrastrure (MOSBRI)

S. Hoffmann, N. Jones, B. Raynal, E. Von Castelmur, D. Derbyshire and M. Sunnerhagen

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Structure-assisted drug discovery: cyclin-dependent kinase 2

S. Djukic, J. Škerlová, M. Peřina, J. Radek, V. Kryštof and P. Řezáčová

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Structure of ErbB3, ISU104 exhibits potent anti-tumorigenic activity

M. Choi, M. Hong, Y. Yoo, M. Kim, J. Y. Kim, J. S. Cha, U. Kim, H. S. Cho and S. B. Hong

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Structural investigation of HER2 specific protein binder

U. Kim, T. T. T. Kim, J. S. Cha, H. Kim, H. S. Cho and H. S. Kim

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The genetic biomarker of cervical cancer: an application of statistical and bioinformatics techniques

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Crystallization of Alzheimer DNA promoter sequences from amyloid precursor gene with thioflavin T and other fluorescent markers

H. Dimitrova, R. Rusev, B. Shivachev, Z. Delcheva and N. Kuvandjiev

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Uncovering the role of protein HelD in bacterial transcription – the growing picture based on structural and functional data

J. Dohnálek, T. Kouba, T. Kovaľ, P. Sudzinová, J. Pospíšil, H. Šanderová, M. Trundová, B. Hust'áková, K. Murakami and L. Krásný

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Prediction of DNA hydration based on data mining of crystallographic structures

L. Biedermannova and B. Schneider

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Crystallographic structures of aIF5B from Pyrococcus abyssi in its GDP and GTP-bound forms

Y. Mechulam, G. Bourgeois, R. Kazan, P. D. Coureux and E. Schmitt

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Role of aIF5B in archaeal translation initiation

R. Kazan, G. Bourgeois, C. Lazennec-Schurdevin, Y. Mechulam, P. D. Coureux and E. Schmitt

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UBDB+EPMM approach as a tool for investigating electrostatic interactions between proteins and RNA

U. Budniak and P. Dominiak

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TREN and TMPA capped calix[6]arene metal complexes as ds-DNA/RNA binders

A. Višnjevac, N. Nyssen, I. Nikšić-Franjić, I. Piantanida, B. Colasson and O. Reinaud

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Racemic crystal structures of A-DNA duplexes

B. Kauffmann, P. K. Mandal and I. Huc

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Target sequence recognition and gene regulation by Grainyhead/CP2 transcription factors

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

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Cysteine synthase: a key enzyme in the cysteine synthesis pathway and a novel drug target for Chagas disease

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Structural enzymology on EMBL beamlines at PETRA III

T. R. Schneider, M. Agthe, I. Bento, G. Bourenkov, K. Kovalev, S. Panneerselvam, D. Von Stetten and S. L. Storm

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Identifying the key determinants of enzyme specificity in two stereo-complementary Class II pyruvate aldolases of bacterial origin

I. Justo, S. Marsden, U. Hanefeld and I. Bento

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The icOS laboratory: time-resolved optical spectroscopy on crystals

S. Engilberge, T. Giraud, P. Jacquet, M. Byrdin, D. De Sanctis, P. Carpentier and A. Royant

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Protein dynamics probed by time-resolved crystallography on the second to hour time scale

N. Caramello, S. Engilberge, S. Aumonier, D. Von Stetten, G. Gotthard, G. A. Leonard, C. Mueller-Dieckmann and A. Royant

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Examples of the functional and structural diversity of NYN nucleases

L. Coudray, M. Arrive, A. Gobert, P. Giege and C. Sauter

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Structure based modification of omega transaminases from Pseudomonas putida KT2440 for industrial use

P. Das, S. Noronha and P. Bhaumik

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Structural and functional insight into glycocin-glycosyltransferases

M. Krummhaar, A. Langhans, B. Koksch and C. Roth

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Tale of pesticide removal: atrazine degradation by hydroxyatrazine ethylaminohydrolase (AtzB)

A. Sharma, P. Kesari and P. Bhaumik

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Structural exploration of FemX interaction with tXNA conjugates : identification of one potential antibiotic

I. Li De La Sierra Gallay, L. Rietmeyer, G. Schepers, D. Dorchêne, L. Iannazzo, D. Patin, T. Touzé, H. Van Tilbeurgh, P. Herdewijn, M. Ethève-Quelquejeu and M. Fonvielle

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Time-resolved crystallographic studies on chlorite dismutase

J. Kamps and A. M. Orville

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Structural and functional characterization of altronate oxidoreductase from Escherichia coli

S. Berger, P. Hinse, S. Eschenburg and T. F. Reubold

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Trapping a novel intermediate of vitamin B6 biosynthesis in PLP synthase, using in crystallo spectroscopy

M. Rodrigues, N. Giri, A. Royant, Y. Zhang, R. Bolton, G. Evans, S. Ealick, T. Begley and I. Tews

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XFEL investigation of redox crosstalk within the ribonucleotide reductase R2b-NrdI complex

J. John and M. Högbom

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Exploring the structure and mechanism of heme peroxidases using SFX and multicrystal composite approaches

M. Rozman, D. Svistunenko, M. Wilson, D. Axford, A. Ebrahim, T. Tosha, H. Sugimoto, I. Tews, R. Owen, J. Worrall and M. Hough

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Different roles of protease binding sites of ecotin in inhibition of complement proteases MASP-1, 2 and 3

V. Harmat, Z. A. Nagy, D. Héja, D. Bencze, B. Kiss, E. Boros, D. Szakács, K. Fodor, M. Wilmanns, A. Kocsis, J. Dobó, P. Gál and G. Pál

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Structural and functional characterization of novel enzymes from targeted probiotic lactic bacterial strains for the production of new generation prebiotics

I. Feliciotti, S. Kolida, B. Rastal and K. Watson

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Combining X-ray emission spectroscopy with X-ray crystallography to study metalloprotein catalysis at synchotron sources

R. Bosman, M. Chithirai Pandi, J. Kamps, J. Weatherby-Sanchez, U. Neuman, J. Sutter, J. Sandy, P. Aller, M. Hough, J. Kelly and A. M. Orville

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Amino acids mediated active site control in Pseudomonas aeruginosa native ketopantoate reductase PaKPR PanE2

G. Basu Choudhury

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Structural and biochemical studies on a GH5 cellulase from Aspergillus oryzae with β-glucosidase activity

B. Banerjee, C. Kamale, A. Suryawanshi, A. Mishra, R. Gupta, S. Noronha and P. Bhaumik

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Structural insights of plasmepsin X from Plasmodium falciparum uncovering a novel inactivation mechanism of zymogen

A. Deshmukh, P. Kesari, N. Pahelkar, A. Suryawanshi, I. Rathore, V. Mishra, J. Dupuis, H. Xiao, A. Gustchina, J. Abendroth, M. Labaied, R. Yada, A. Wlodawer, T. Edwards, D. Lorimer and P. Bhaumik

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Role of flexible domain II in the homotropic cooperativity of Aspergillus niger glutamate dehydrogenase

B. K. J. Godsora, P. Prakash, N. S. Punekar and P. Bhaumik

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

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Shortcut to hypusine. Structural characterization of putative bifunctional deoxyhypusine synthase from Trichomonas vaginalis

E. Wator, P. Wilk and P. Grudnik

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Obligate respiratory chain complex III2IV2 supercomplexes of Actinobacteria

T. Kovalova, A. Moe, S. Król, D. Sjöstrand, P. Brzezinski and M. Högbom

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Sample-delivery techniques to perform serial crystallography at the XFEL Hub of Diamond Light Source

A. Shilova, P. Aller, R. Owen, R. Bosman, J. Kamps, J. Glerup and A. M. Orville

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User support for time-resolved SFX data processing at XFELs

T. Zhou, P. Aller, R. Bosman, J. J. A. G. Kamps, A. Shilova, A. Brewster, F. Dall'Antonia and A. M. Orville

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Serial crystallography made simple: easing the learning curve of multi-crystal diffraction experiments with new fixed-target methods

A. Finke, G. Illava, R. Jayne, D. Closs, W. Zeng, S. Milano, Q. Huang, I. Kriksunov, B. Apker, R. Thorne and M. Szebenyi

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ID29 a versatile beamline for time-resolved serial crystallography at the EBS-ESRF

J. Orlans, S. Basu and D. De Sanctis

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Microfluidic tools for serial protein crystallography and imaging at synchrotron facilities

R. Vasireddi and G. David

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Iron binding and photoreduction in the ABC transporter subunit FutA

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

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A metal-binding GFP-derivative reused as novel standard sample for serial crystallography approaches at FELs

C. Schmidt, K. Dörner, J. Schulz and K. Lorenzen

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Towards time-resolved structural studies of tryptophan 2,3-dioxygenase

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Routine room-temperature structure determination from protein crystals in situ on Diamond beamline VMXi using the Crystallisation Facility at Harwell

H. Mikolajek, M. Hough, J. Sandy and J. Sanchez-Weatherby

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[Re(CO)₂(dppv)(pbi)] complexes containing cis-1,2-bis(diphenylphosphino)ethene and 2-(2-pyridyl)benzimidazolate ligands

A. Kamecka, A. Kapturkiewicz, S. Shova and K. Suwinska

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Automated data processing and analysis of serial crystallography experiments

G. M. Assmann, F. Leonarski, F. Dworkowski, T. Tomizaki, C. Y. Huang, M. Wang and J. A. Wojdyla

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Optimization of capillary-based serial synchrotron crystallography sample delivery for soluble proteins

M. Bjelcic, O. Aurelius, J. Nan, S. Ghosh, R. Neutze and T. Ursby

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OM and Cheetah: a common framework for online and offline analysis in serial crystallography

A. Tolstikova, V. Mariani, T. D. Grant and A. Barty

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On-the-fly crystallization for nucleation studies by serial femtosecond crystallography at the European X-ray Free-Electron Laser

R. De Wijn, G. Mills, R. Bean, J. Bielecki, H. Han, F. H. M. Koua, S. Kantamneni, C. Kim, J. Koliyadu, R. Letrun, D. Melo, A. Round, T. Sato, R. Schubert, M. Vakili, A. Wrona, A. Mancuso and A. Mancuso

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Development of metric(s) for validation of automated processing of X-ray free-electron SFX data

S. M. Kantamneni, O. Turkot, R. De Wijn, D. Melo, F. H. M. Koua, F. Dall'Antonia, L. Gelisio and A. P. Mancuso

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Efficient sample delivery for serial protein crystallography with low background

J. M. Lahey-Rudolph, L. Holthusen and M. Rößle

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Living cells: crystallization chambers for serial synchrotron crystallography

J. Blaha, S. Panneerselvam, D. Schraivogel, B. Ramsz, D. Ordonez, M. Paulsen, T. R. Schneider, L. M. Steinmetz and M. Wilmanns

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Identifying bacteriorhodopsin light-induced artefacts in time-resolved crystallography

Q. Bertrand, T. Weinert and J. Standfuss

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Insulin plasma concentration determination – details of a well established sandwich assay

E. Johansson, X. Wu, B. Yu, Z. Yang, Z. Cao, C. Wiberg, C. Jeppesen and F. Poulsen

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Myoglobin as a model for heme peroxidase intermediate determination via integrative structural biology

S. Foster, H. Kwon, R. Liddington, J. Basran and P. Moody

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TraM – a DNA binding protein of pIP501, a broad-host-range plasmid

T. M. I. Berger, N. K. Gubensäk, C. Michaelis, A. Reisenbichler, E. Grohmann and W. Keller

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Identification of BAZ2A bromodomain hit compounds

A. Dalle Vedove, G. Cazzanelli, J. Corsi, M. Sedykh, L. Batiste, J. R. Marchand, D. Spiliotopoulos, V. G. D'Agostino, A. Caflisch and G. Lolli

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VMXm: a new micro/nanofocus protein crystallography beamline at Diamond Light Source

A. Crawshaw, A. Warren, J. Trincao, M. Lunnon, G. Duller and G. Evans

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Structural basis of TIR-domain assembly formation in TRAM- and TRIF- dependent TLR signalling

M. Pan, A. Hedger, J. Nanson, S. Pospich, T. V. E. A. Ve, S. Raunser, M. Landsberg and B. Kobe

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Disulfide bridge explains dimer formation for rsCherryRev1.4

T. Bui, P. Dedecker and L. Van Meervelt

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Structures and interactions of anti-CRISPR AcrIF2 and AcrIF7

E. Bae, N. Suh and J. Y. Suh

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The detailed structure of a flavodoxin from Bacillus cereus revealed at ultrahigh resolution combined with in situ single-crystal spectroscopy

M. Lofstad, I. Gudim, M. Hammerstad and H-P. Hersleth

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New opportunities for integrated structural biology at fourth-generation synchrotron sources

A. Thompson, L. Chavas, T. Isabet, F. Jamme, P. Montaville, J. Perez, B. Pineau, J. Susini, B. Lassalle, L. Eric and C. Pierre-Damien

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Identification of potentially bioactive argon binding sites in protein families

I. Hammami, G. Farjot, M. Naveau, A. Rousseaud, W. E. Shepard, P. Nioche, L. Chatre, T. Prangé, I. Katz and N. Colloc'h

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Modelling diffuse scattering in protein X-ray crystallography using internal motion models

J. Van Der Horn and L. Kroon-Batenburg

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X-ray structure of AvrLm1 effector from Leptosphaeria maculans in complex with the mitogen-activated protein kinase MPK9 from Brassica napus and their interaction

H. Van Tilbeurgh, S. Djouadou, I. Li De La Sierra Gallay, N. Lazar, K. Blondeau, C. Sizun and I. Fudal

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Advanced in-house X-ray diffraction and scattering instruments as a service for structural biology

J. Stransky, J. Pavlicek and J. Dohnalek

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Extensive substrate recognition by the streptococcal antibody-degrading enzymes IdeS and EndoS

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

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FimH bacterial lectin switches arms between monovalent and multivalent binding of N-glycans

J. De Ruyck, S. Semwal and J. Bouckaert

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Fantastic bacteriophages and where to find them

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MAXS reveals the conformational changes of intrinsically disordered regions of MAP2K6

T. Matsumoto, S. Hasegawa, T. Hasegawa and T. Kinoshita

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Evolutionary covariance to assess the biological relevance of putative homo-oligomeric interfaces

J. J. Burgos-Mármol, R. M. Keegan, E. Krissinel and D. J. Rigden

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Analysis of interfaces and packing of amyloid peptide structures

M. Sulyok-Eiler, Z. Dürvanger, V. Harmat and A. Perczel

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High-accuracy protein structure models in AlphaFold DB

M. Varadi, M. Deshpande, S. Nair, S. Anyango, D. Bertoni and S. Velankar

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C-type lectin-(like) fold interaction patterns in protein:protein complex formation

T. Skalova and J. Dohnalek

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Structure–properties correlation in metal halide perovskites containing diammonium cations

M. Morana, R. Chiara and L. Malavasi

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Structure of tetragonal tungsten bronze materials by X-ray diffraction and electron techniques

J. Tidey, A. Sanchez, M. Senn and R. Beanland

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Symmetry, structural and electronic correlations in a family of bismuth-based layered materials

E. Carrillo-Aravena, A. Consiglio, J. Heßdörfer, R. Friedrich, D. Di Sante and M. Ruck

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Comparative characterization of two new SiO₂–CaO–P₂O₅ bioactive glasses

A. Ghneim, V. Legrand, C. Carteret, D. Schaniel and E. E. Bendeif

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X-ray Diffraction and Diffusion Measurement Facility of the Institut Jean Barriol

E. Wenger, P. Durand, Y. Vuillemard, A. Defez, C. Palin, V. Richalet and E. E. Bendeif

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Synthesis of α-MoO₃ nanofibres for enhanced field-emission properties

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3D ED of hybrid perovskites

M. Gemmi, I. Andrusenko, D. Marchetti, A. Latini and M. Arciniegas

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Tuning the colours with one luminescent host: nitrides as promising phosphors

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New high-entropy oxides in a mullite-type structure

A. Kirsch, N. Lefeld, J. K. Mathiesen, S. L. Skjærvø, E. D. Bøjesen, D. Sheptyakov and K. M. Ø Jensen

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Elucidation of barocaloric effect in spin crossover compounds

H. Shahed, N. Sharma, M. Angst, J. Voigt, J. Persson, H. Gildenast, U. Englert, D. Chernyshov, K. Tornroos, A. Grzechnik and K. Friese

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Raman spectroscopy approach to determine crystallographic and molecular orientation of rubrene molecular films

B. A. Paez-Sierra

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Study on the crystal structure–antibacterial activity relationship of quaternary ammonium Schiff compounds based on difference in their electrostatic potential

R. Rusev, K. Iliev, M. Simeonova and P. Peneva

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New layered titanate, NaTi₂O₃(OH)₃, obtained in hydrothermal environments at gigapascal pressures

A. Gordeeva, M. Antlauf, O. Andersson and U. Häussermann

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Highly strained and reactive donor/acceptor-supported metalla-silanone

N. Saffon-Merceron and T. Kato

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Novel iron fluoride based hybrid materials: structural characterization, electric, dielectric and magnetic properties

M. S. M. Abdelbaky, O. Guesmi, A. Moulahi, S. Garcia-Granda and M. Dammak

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A new germylene-β-sulfoxide hemilabile ligand and its applications in coordination chemistry demonstrated by X-ray diffraction

S. Mallet-Ladeira and D. Madec

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Synthesis and structural analysis of new materials, ferroelectric Ba_(2−x)Sr_xGdFeNb₄O₁₅ solid solution with (0 ≤ x ≤ 2)

J. Farhan, A. Laaraj, H. Majdoubi, B. Ifegous, T. Lachhab and R. Adhiri

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Development of cost-effective NdFeB permanent magnets by partial substitution of Ce and La

C. H. Kronbo and B. B. Iversen

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MgMn₄Ga₁₈: new structural type with three core–shell cluster packing

N. Pavlyuk, V. Pavlyuk, G. Dmytriv, H. Ehrenberg, S. Indris and B. Schwarz

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In situ temperature-dependent X-ray diffraction study of ferroelectric single crystal BCZT

A. Gadelmawla, S. Spreafico, F. W. Heinemann, D. Liu, Q. Li, Q. Yan, K. Hayashi, B. Meyer and K. G. Webber

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Solid solutions of mono- and dihalogen alkyl phosphonium salt derivatives and their photoluminescence properties

K. Saršuns, I. Kļimenkovs, A. Bērziņš and T. Rekis

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Temperature-dependent structural and spectroscopic properties of mullite-type SnMBO₄

T. Gesing, S. Wittmann, A. Koldemir, R. Pöttgen and M. M. Murshed

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Solid solutions in the system Li₄GeO₄–Li₂CaGeO₄

R. Nikolova, V. Nikolov, N. Kuvandjiev and N. Petrova

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Phase transitions in flexible crystals of cocrystal solvate of caffeine

S. Dey, S. Nandi, H. Gildenast, H. Shahed, V. B. Hakala, A. Grzechnik, C. Paulmann, M. Tolkiehn, U. Englert, G. Roth and L. Peters

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In situ and ex situ electron diffraction revealing diverse structural transformations of La_xSr_2−xMnO_4−δ upon gas reduction

D. Vandemeulebroucke, M. Batuk, P. Roussel and J. Hadermann

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Two-dimensional methylhydrazinium lead chloride perovskites with temperature-controlled centrosymmetric, modulated and polar crystal phases

D. Drozdowski and A. Gągor

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Following the path of temperature-induced phase transitions in Pb(Mg_1/3Nb_2/3)–PbTiO₃ ferroelectric crystals

I. Biran and S. Gorfman

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Magnesioreduction synthesis of silicides: the structure–properties relationship

C. Prestipino, M. Pasturel, S. Le Tonquesse, D. Berthebaud, T. Mori and E. Alleno

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Structural study of new family of heteroleptic iron(III) [Fe(NSO)(N₂O)] coordination compounds

V. Artigas, M. R. Probert, E. Olave, M. Fuentealba and B. Mitchell

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Tuning molecular crystallinity of vanadyl phthalocyanine (VOpc) layers for organic field effect transistors

B. A. Paez-Sierra

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Development and characterization of electrospun nanofibres based on PCL and 4-chlorochalcone

D. M. Marulanda Cardona and M. Duarte Espinosa

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The synthesis and crystal structure of novel coordination polymers of cadmium(II) with hexamethylenetetramine ligand

K. Nowakowska, M. Oszajca, W. Nitek, M. Gryl, M. Kozieł and W. Łasocha

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Li₂IrO₃ and K_xLi_2−xIrO₃ – (re)investigating magnetism–chemistry relationships in layered honeycomb iridates

B. Gade and A. Gibbs

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Engineered growth of polycrystalline amino acid films for eco-friendly piezoelectric sensing

K. Hari and S. Guerin

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Complex magnetic behaviour in rare earth rich magnetocaloric materials – R₃T

S. Goswami, P. D. Babu and R. Rawat

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Perfluoroalkylation of the arenes by ligand-less Ni catalyst approach: new crystal structures of perfluorinated drug-derived molecules

S. Deolka, J. Khusnutdinova, E. Khaskin and S. Vasylevskyi

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Crystal engineering of charge transfer complexes with TMPD (Wurster's blue) as electron donor and quinones as electron acceptors

P. Stanic and K. Molčanov

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Thermodiffractometry study of (NH₄)_0.5Co_1.25(H₂O)₂[BP₂O₈]·(H₂O)_0.5 with CZP framework topology

W. Mogodi, D. Billing, M. Fernandes and A. Fitch

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A structural study by single-crystal X-ray diffraction of iron(III) [Fe(5-X-Salmeen)₂]BF₄

N. Nilo, M. A. U. R. I. Fuentealba and V. Artigas

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Structural and magnetic properties of the oxalate-based [Cu^IICr^III] complexes: the influence of the tridentate ligand and simple anions

L. Molčanov, P. Šenjug, D. Barišić, D. Pajić, K. Molčanov and M. Jurić

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High brightness MetalJet X-ray source for MOFs/COFs structure determinations

J. Hållstedt and E. Espes

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Characterisation by X-ray diffraction of bidentate and tridentate PCP and PCN NHC core pincer-type Mn(I) complexes

C. Duhayon, R. Buhaibeh, D. Valyaev, J. B. Sortais and Y. Canac

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Comparative photocrystallographic study using CW and pulsed laser irradiation on a photo-switchable ruthenium nitrosyl complex

A. Hasil, K. Aleksander, S. Pillet, E. Wenger and D. Schaniel

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X-ray analyses on the variation of the surface and structure properties of GaN and AlN single crystals subject to femtosecond laser irradiation

B. Shivachev and T. Petrov

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Emergence of high-coercivity ferromagnetism and R3c to Pn2₁a phase transition in single-crystalline Gd-doped BiFeO₃ nanowires

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Germylene-β-sulfoxide hemilabile ligand in coordination chemistry

S. Mallet-Ladeira and D. Madec

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Crystal structure and catalytic performance of a new vanadophosphate material

N. Hamdi, M. Akouibaa, S. Chaouch, M. Lachkar and B. El Bali

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Electrochemical oxygen reduction reaction using carbon nanotubes–graphene–manganese salen composite material

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Structure–performance relationships in Na_xFe_xTi_2−xO₄ anodes for Na-ion batteries

M. Nowak, Z. Wojciech and J. Molenda

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Synthesis, crystal structure and physico-chemical studies of two new nickel complexes used as precursor for preparation of Ni/NiO nanoparticles

M. Akouibaa, N. Hamdi, S. Chaouch, A. Bouayad, S. Rakib, M. Lachkar and B. El Bali

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Next-generation MetalJet sources enabling 10 µm high-brightness high-energy beams for high-pressure diffraction application

J. Hållstedt, E. Espes, A. Adibhatla and R. Drake

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Rotationally-driven piezoelectricity: computational assessment of ionic plastic molecular crystals

E. D. Sødahl, J. Walker, S. Seyedraoufi, C. H. Gørbitz and K. Berland

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Realising the relevance of pH on photocatalytic bismuth oxyhalides

H. Jeppesen, M. M. Marks, H. C. Cavaye, S. F. Parker, M. C. Ceccato and N. L. Lock

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Screening the Cambridge Structural Database for ferroelectric molecular crystals

S. Seyedraoufi, E. D. Sødahl, O. Nilsen, C. H. Gørbitz and K. Berland

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Sintering and surface treatments for fabrication of Na₃Zr₂Si₂PO₁₂ NASICON solid electrolyte for sodium-metal solid-state batteries

A. Boroń-Filek, J. Mojecki and W. Zając

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A polycationic substituted lithium argyrodite superionic solid electrolyte

J. Lin, M. Schäfer, S. Indris, J. Janek, A. Kondrakov, T. Brezesinski and F. Strauss

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Structural changes during the sodiation of branch-like antimony-based anodes for Na-ion batteries

J. Płotek, A. Kulka, M. Moździerz and J. Molenda

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Influence of Li and Mg substitution on structural properties and electrochemical performance of Na_xMnO₂-based cathode material for Na-ion batteries

G. Ważny, K. Walczak and J. Molenda

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Wurtzite-type nitrides and oxide nitrides: structural diversity and the effects of oxygen

J. Breternitz and S. Schorr

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Influence of Si on hydrogen adsorption in SMoSe Janus host layer

M. Vallinayagam, K. Jeyakumar, Z. Mattias and P. Matthias

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Temperature and pressure stability of Li graphite intercalation compounds

V. Baran, T. Hölderle, A. Méndez and A. Senyshyn

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MOF catalysts for energy applications: incorporation of transition metals at atomic levels

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Real structure of magnetron sputtered Pt-based nanocrystalline thin films

M. Dopita, L. Horák and I. Khalakhan

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Predictive modelling of order–disorder phase transitions in hybrid organic materials with machine learning force fields

R. Tranås, E. D. Sødahl, J. M. Carrete, G. Madsen and K. Berland

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Crystallographic studies of the magnesium nitrate salt–hydrate eutectic system

H. T. Logan, D. E. Oliver and C. R. Pulham

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Quantitative phase analysis of anhydrous clinker Portland using Rietveld method

D. Tlamsamani, M. Ait Mouha, S. Slassi, Y. Khaddam and K. Yamni

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Closing some gaps of knowledge: single crystals of Tm₂O[SiO₄] with the B-type structure

P. Djendjur, S. Greiner and T. Schleid

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Oxometallates A₃MO₂ with linear anions

I. Zaytseva and C. Hoch

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Crystal structure and thermal behaviour of Bi₆Te₂O₁₅: investigation of synthetic and natural pingguite

G. Nénert, O. Missen, M. Weil and S. Mills

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The Hg-rich part of the binary system K–Hg revised: synthesis and crystal and electronic structure of the new mercurides KHg₄, KHg₅ and KHg₈

T. Hohl, C. Hoch, M. Wendorff and C. Röhr

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Periodic trends of stereochemical activity of lone electron pairs

M. M. Murshed and T. Gesing

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The new PHOTON III HE detector – unbeatable sensitivity for short-wavelength crystallography

C. Lenczyk, T. Stuerzer, R. Durst and V. Smith

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Synthesis and structural evaluation of a new copper(II) complex with a dithiocarbazate ligand

T. Leite and C. Gatto

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A revised structure for the rare earth fluoride gagarinite-(Ce) from experimental synthesis by fluid-induced alteration of chevkinite-(Ce)

M. Stachowicz, P. Jokubauskas, B. Bagiński, R. MacDonald and D. E. Harlov

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Lead-free layered organic–inorganic double perovskite with novel interlayer halide structure

W. Wong, K. P. Loh and X. Wang

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Evaluation of surrogate models for the incorporation of tetravalent actinides in monazite phases

T. Lender and L. Peters

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Sm₇F₁₂Cl₂: synthesis and crystal structure of a new fluoride-rich samarium(II) fluoride chloride

C. Buyer, S. A. Schumacher and T. Schleid

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Copper–cyano–thiocyanato anionic frameworks

E. Goreshnik and S. Petrusenko

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SmBi₂O₄Cl: the first single-crystal study in the systems LnBi₂O₄X

M. V. Kurz, R. J. C. Locke, A. Erden and T. Schleid

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Structure, texture and residual strain in Al/W/Al heterostructures

D. Vinci, U. Lüders, C. Guillaume, M. D. Lemrhari, F. Le Cornec and D. Chateigner

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Synthesis and characterization of the solid-solution series NaYb_1−xLu_xS₂ in the α-NaFeO₂ structure type

E. Häußler, J. Sichelschmidt, M. Baenitz and T. Doert

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Isolated [SiO₄]⁴⁻ tetrahedra in the chloride-poor oxosilicate Ce₃Cl[SiO₄]₂

R. J. C. Locke, I. Hartenbach and T. Schleid

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Gd₃PS₃ and Gd₃PSe₃: two gadolinium phosphide chalcogenides with Th₃P₄-type crystal structure

P. Djendjur, N. Atmaca and T. Schleid

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Closing some gaps of knowledge: single crystals of Pr₂O[SiO₄] and Sm₂O[SiO₄] with the A-type structure

R. C. Locke, M. C. Schäfer, P. Djendjur and T. Schleid

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Cu_0.9Pb_1.2Sb_2.9Se₆, an incommensurably modulated ^4'4L-lillianite

L. Staab, M. Grauer, K. Ueltzen, C. Benndorf, C. Paulmann and O. Oeckler

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Supertetrahedra and cation distribution in the strontium aluminium oxonitridophosphate SrAl₅P₄N₁₀O₂F₃ by SCXRD and STEM

M. Pointner, O. Oeckler and W. Schnick

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Caesium oxide mercurides – a new class of double salts

L. Nusser and C. Hoch

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Ammonothermal synthesis of new cation-deficient antiperovskites

T. Chau, S. Rudel and W. Schnick

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Charge-density studies of single and transient (single to double) boron–oxygen bonds

R. Gajda, A. Piekara, D. Tchoń, K. Woźniak and W. Sławiński

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Molten-salt growth of ruthenate quantum materials

D. A. Fernandes De Almeida, A. J. Browne, M. Pelly, B. Gade, A. W. Rost and A. S. Gibbs

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Dypingite: phase identification and transformation

A. Sednev-Lugovets, Y. Lu, P. Carvalho, O. Vistad, H. Friis, H. Austrheim and M. Guzik

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Cs₃La[AsS₄]₂: a caesium-containing lanthanum thioarsenate(V)

P. Lange, K. Engel and T. Schleid

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Crystal chemistry of extracted brownmillerite from sulfate-resisting Portland cement

A. Mériot, M. N. De Noirfontaine, L. Izoret, M. Courtial, S. Tusseau-Nenez, S. Gauffinet, S. Diliberto and F. Dunstetter

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The crystal structures of Sn₆TO₈ (T = Si or Ge): tin(II) cluster containing zinc blende structural analogues

D. Parsons, A. Nearchou and J. Hriljac

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Again for the choice of space group for the crystal structures of the scapolite group representatives

V. Kostov-Kytin, M. Kadiyski and R. Nikolova

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From AM₅ to A₂M₁₇: new crystallographically related intermetallics

M. Otteny, K. Köhler, M. Wendorff and C. Röhr

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Rb₂I₈Nd₄Sb_16.667O₂₈: a quinary oxoantimonate(III) iodide with rubidium and neodymium

R. J. C. Locke, K. N. Bozenhardt and T. Schleid

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Crystal structures of AB₂ pnictogen compounds related to the diamond structure type – an overview

N. Langer, A. Feige, L. Bradaczek and O. Oeckler

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Photoinduced charge-density wave phase in 1T-TaS₂: growth and coarsening mechanisms

A. Jarnac, V. Jacques, L. Cario, E. Janod, S. L. Johnson, S. Ravy and C. Laulhé

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CFEL TapeDrive 2.0: a conveyor belt-based sample-delivery system for multi-dimensional serial crystallography

A. Henkel, J. Maracke, A. Munke, M. Galchenkova, A. Rahmani Mashhour, P. Reinke, M. Domaracky, H. Fleckenstein, J. Hakanpää, J. Meyer, A. Tolstikova, J. Carnis, P. Middendorf, L. Gelisio, O. Yefanov, H. N. Chapman and D. Oberthür

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Novel in situ powder neutron diffraction setups – the creation of a modern magnetic compound

J. V. Ahlburg, F. H. Gjørup, T. Kessler, R. Smith, P. Henry and M. Christensen

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Controlled reactive assembly of colloidal nanocrystal superlattices: mechanism and kinetics

D. M. Balazs, J. Cimada Da Silva, T. Dunbar and T. Hanrath

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Amyloid beta 42 fibrils: a small-angle X-ray scattering view of the growth kinetics and its variability

S. Da Vela, T. Cheremnykh, M. Shafiq, M. Glatzel and D. Svergun

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Spin- and charge-density wave coupling in chromium studied through the spin-flip transition: statics and ultrafast dynamics

V. L. R. Jacques, C. Laulhé, A. Gallo-Frantz, D. Ghoneim, E. Bellec, S. Ravy and D. Le Bolloc'h

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FemtoMAX – a beamline for ultrafast pump/X-ray probe experiments

J. C. Ekström, A. Jurgilaitis, D. Kroon, V. T. Pham and J. Larsson

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Seed-skewness algorithm paired with instrument model refinement for signal detection in time-resolved Laue photocrystallography

P. Łaski, D. Szarejko, R. Kamiński and K. Jarzembska

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Dynamic XRD measurements with new features of the EIGER2 detector

D. Sisak Jung and M. Burian

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Structure and morphology of C-S-H-based hardening accelerator nanoparticles by X-ray total scattering techniques

G. Dal Sasso, M. C. Dalconi, G. Ferrari, J. S. Pedersen, S. Tamburini, F. Bertolotti, A. Guagliardi, M. Bruno, L. Valentini and G. Artioli

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Structural study of metallic nanoparticles: two challenging cases

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Elucidating the local structure of poorly crystalline and amorphous carbon nitride materials using energy-filtered electron radial distribution function analysis and low electron dose HRTEM

N. Tarakina, D. Piankova, A. Tyutyunnik, H. Zschiesche and M. Antonietti

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Tuning electronic and phonon bands through disorder

N. Roth and A. L. Goodwin

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

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

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Cross-shaped diffuse scattering in K₂Cu₃Te₄O₁₂ and Na₂Cu₃Te₄O₁₂

F. Eder, M. Weil and B. Stöger

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Ordered and disordered structural variety in supposedly simple beryllium arsenide and beryllium phosphide

L. Bradaczek, A. Feige, M. Michak, D. Günther, C. Benndorf, C. Giacobbe, E. L. Bright, C. Paulmann, B. Stöger and O. Oeckler

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Probing hidden order in ferroelectric oxide thin films with single-crystal diffuse X-ray scattering

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

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Tuning local structure in Prussian blue analogues (PBAs)

Y. Kholina and A. Simonov

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Nanomaterials analysis by combination of PDF and (U)SAXS

L. Maze, D. Beckers, V. Kogan, A. Kharchenko and M. Gateshki

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Texture and microstructure of the outer layer of a brachiopod fossil from the Terebratulida order (−155 My)

D. Vinci, B. Maestracci, S. Gascoin, M. Gauduchon, P. Gauduchon and D. Chateigner

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NMR, kinetic mechanistic and SC-XRD study of carbon dioxide capturing model molecular materials

A. Roodt, J. Venter and S. Redgard

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Theoretical considerations of radiation damage effects in mercury-containing compounds

L. Bucinsky and S. Grabowsky

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Correlating chemical bonds with glass formation in coordination polymers: a combined X-ray electron density and high-pressure single-crystal X-ray diffraction study

S. Sarkar, E. S. Vosegaard and B. B. Iversen

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Comparative study of in-house and synchrotron X-ray electron densities of molecular crystals

E. S. Vosegaard, J. V. Ahlburg, S. Takahashi, E. Nishibori and B. B. Iversen

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X-ray constrained wavefunction approach: further developments and future outlooks

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Influence of modelling of disorder on results of Hirshfeld atom refinement of an organo-gold(I) compound

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

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Selenium in charge-density investigations

R. Herbst-Irmer

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NoSpherA2 – from inorganic to protein crystallography

F. Kleemiss, O. Dolomanov, H. Puschmann and M. Bodensteiner

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Thermal motion and position of hydrogen bonded to transition metals in coordination complexes studied with HAR combined with SHADE3 or NoMoRe

M. Woinska, A. Hoser, C. Michal and W. Krzysztof

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A rush to explore protein–ligand electrostatic interaction energy with Charger

V. Vukovic, T. Leduc, C. Didierjean, F. Favier, B. Guillot and C. Jelsch

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Superexchange mechanism in M(II) formate dihydrate series and charge-density study of the Co(II) formate dihydrate

T. B. E. Grønbech, L. Krause, D. Ceresoli and B. B. Iversen

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Guiding antiferromagnetic transitions in Ca₂RuO₄

D. G. Porter, F. Forte, V. Granata, M. Cannavacciuolo, R. Fittipaldi, M. Cuoco, A. Bombardi and A. Vecchione

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{R}Pt₂Si₂ family: a modulated story

E. Duverger-Nédellec, M. Falkowski, P. Doležal, V. Buturlim, A. V. Andreev, L. M. Chamoreau, J. Forté and L. Havela

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Quasicrystalline ultrathin oxide films : model structures and properties

T. Dorini, F. Brix, C. Ruano Merchan, M. Sicot, V. Fournee and E. Gaudry

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Towards understanding of structure modulation in macromolecular system of Hyp-1/ANS protein complex

J. M. Smietanska, I. I. I. Buganski, J. Sliwiak, M. Jaskolski, M. Gilski, Z. Dauter, R. Strzalka and J. Wolny

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Resonant 'forbidden' reflections in aperiodic crystals

G. Beutier, M. De Boissieu, G. De Laitre, G. Chahine, N. Blanc, S. P. Collins, G. Nisbet, S. R. Kotla, S. Van Smaalen, P. Gille, E. N. Ovchinnikova and V. E. Dmitrienko

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The incommensurate composite structure of the misfit layer compound PbS_1.12VS₂

C. Antunes Correa, J. Volný, K. Uhlířová and T. Verhagen

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Incommensurately modulated Rb₂ZnCl₄

S. Kotla, S. Van Smaalen, S. Ramakrishnan, T. Rekis, J. Bao, A. Schaller, C. Eisele, M. De Boissieu, G. De Laitre and L. Noohinejad

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Incommensurately modulated charge-density wave phase transition in EuAl₂Ga₂

H. Agarwal, S. R. Kotla, S. Ramakrishnan, C. Eisele, L. Noohinejad, M. Tolkiehn, B. Bag, S. Ramakrishnan and S. Van Smaalen

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An incommensurately modulated composite structure in the Nd–Ru system

J. M. Hübner and S. Lidin

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Quasicrystalline structure modelling with the statistical method

J. Wolny, R. Strzałka, I. Bugański and J. Smietańska

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1/1 and 2/1 QC approximant in the Ce–Au–Al system

J. Valentin, P. Boulet, G. Lengaigne, J. Ledieu and V. Fournée

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Architecture of rare earth-rich complex intermetallics based on polyicosahedral clusters

P. Solokha, S. De Negri and R. Freccero

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Dual nature of CdYb quasicrystal: the structure with Bergman or Tsai clusters?

I. Buganski, R. Strzalka and J. Wolny

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A₄₉Ga₂Tl₁₀₈ (A = K, Rb), examples of mixed trielides of the K₄₉Tl₁₀₈ structure type

B. L. Lehmann and C. R. Röhr

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Phase transformation in a decagonal Al–Cu–Rh quasicrystal induced by phasons

R. Strzałka, I. Bugański and J. Wolny

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A tale of two closely related 1/1 Tsai-type quasicrystal approximants in the RE–Au–M (RE = rare-earth elements, M = p-block elements) systems

S. Ghanta and U. Haussermann

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Investigation of chemical order in Gd₁₄Au_xAl_86−x quasicrystal 1/1 approximants

Y. C. Huang, G. H. Gebresenbut, U. Häussermann and C. Pay Gómez

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In situ liquid phase 3D ED/microED for studying polymorphism

E. Broadhurst, T. Mailk, E. C. S. Jensen, M. N. Yesibolati, K. S. Mølhave, H. Xu and X. Zou

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On the cutting edge of electron diffraction quality

E. Hovestreydt, J. Merkelbach, C. Jandl and D. Stam

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Refinement parameters in dynamic electron diffraction

R. Beanland and A. Cleverley

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3D ED on isolated nanoparticles: exploring the size limit of crystals

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

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The influence of energy filtering on kinematical and dynamical structure refinement from 3D ED data

M. Cabaj, L. Palatinus, I. Andrusenko and M. Gemmi

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Crystal structure study of xenon compounds using 3D electron diffraction

K. Gurung, P. Brázda and L. Palatinus

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TAAM refinement in dynamical approach against electron diffraction data

B. Gruza, P. Brázda, L. Palatinus and P. Dominiak

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Implementation of a dose-symmetric tomography scheme in 3D electron diffraction

E. Yörük, H. Klein and S. Kodjikian

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3D scanning precession electron diffraction analysis of nanodomains in thin films

S. Passuti, E. F. Rauch, A. David and P. Boullay

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Dynamical diffraction simulations of continuous-rotation electron diffraction data

A. Cleverley and R. Beanland

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The XtaLAB Synergy-ED: progress and latest results

F. White, R. Bücker, M. Meyer, M. Jasnowski, A. Yamano, S. Ito, J. Ferrara, E. Okunishi and Y. Aoyama

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Dynamical refinement of 3D ED data: comparison of CCD and HPD data

H. Chintakindi and L. Palatinus

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Structure determination of a protein–peptide complex using microcrystal electron diffraction

A. Shaikhqasem, L. Machner, F. Hamdi, C. Parthier, F. L. Kyrilis, S. M. Feller, P. L. Kastritis and M. T. Stubbs

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Protein crystallization 'de-optimization' for microED

L. Wang, G. Hofer, X. Zou and H. Xu

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3DED experimental parameter optimization to metal–organic frameworks

M. Santucci, L. Gemmrich Hernandéz, E. Alkhnaifes, U. Kolb and N. Stock

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Structure determination study of beam-sensitive organics with 3D electron diffraction

M. Bauer and U. Kolb

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Structural basis of higher-order assembly formation in toll-like receptor 1 and 2 signalling pathway

B. B. O. S. Kobe, N. Jeff, Y. A. N. L. Yan, X. Hongyi and P. Laura

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Charge refinement of metal ion cofactors in protein crystals using microED

L. Pacoste, G. Hofer, R. Kumar, H. Lebrette, C. Choo Lee, H. Xu, M. Högbom and X. Zou

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Structural study of organic cocrystals using 3D electron diffraction

V. E. Agbemeh, D. Sonaglioni, I. Andrusenko, E. Husanu and M. Gemmi

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Dynamics and disorder: on the stability of pyrazinamide polymorphs

A. Østergaard Madsen, T. Rekis and A. Hoser

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Behaviour of occupied and void space in molecular crystal structures at high pressure

C. Wilson, T. Cervenka, P. Wood and S. Parsons

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In situ characterization of liquids at high pressure combining X-ray tomography, X-ray diffraction and X-ray absorption using the white-beam station of PSICHE

J-P. Itié, L. Henry, N. Guignot and A. King

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High-pressure structure and phase behaviour of naphthyl end-capped oligothiophene

N. Giordano, S. Guha, B. Stewart, J. Kjelstrup-Hansen and M. Knaapila

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It's been a long time coming - temperature-dependent structure solution of Rb[SCN]

L. C. Folkers and F. Tambornino

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Charge-density study of α-glycine under high pressure

S. Sutula, M. Malinska, R. Gajda, A. Makal, M. Stachowicz, P. Fertey and K. Woźniak

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Highly sensitive self-healing metal–organic framework

A. Półrolniczak and A. Katrusiak

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Temperature mapping, beam shaping and indirect laser heating in diamond anvil cells on the PSICHE beamline, synchrotron SOLEIL

N. Guignot, G. Morard, D. Antonangeli, S. Boccato, N. Jaisle, R. Pierru, L. Xie, P. Bouvier, J. Dominique and J. P. Deslandes

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High-pressure high-temperature crystallography of silicon

A. Courac (Kurakevych), S. Pandolfi, W. Crichton and Y. Le Godec

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In situ single-crystal neutron diffraction of a high-pressure phase of sodium chloride hydrate

K. Yamashita, K. Komatsu, T. Ohhara, K. Munakata, T. Irifune, T. Shinmei, K. Sugiyama, T. Kawamata and H. Kagi

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Crystal structure and equation of state of Al-bearing bridgmanite at high pressure and high temperature

G. Criniti, A. Kurnosov, K. Glazyrin, R. Husband, Z. Liu, T. Boffa Ballaran and D. Frost

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Estimating completeness in single-crystal high-pressure diffraction experiments

D. Tchon and A. Makal

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High-pressure polymorphs of osmocene and ruthenocene

I. Moszczyńska and A. Katrusiak

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Interplay between hydrogen-bonding proton dynamics and Fe valence fluctuation in Fe₃(PO₄)₂(OH)₂ barbosalite at high pressure

G. Hearne, V. Ranierei, P. Hermet, J. Haines, O. Cambon, J. L. Bantignies, M. Poienar, C. Martin and J. Rouquette

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Decoupling spin-crossover and structural phase transition in iron(II) molecular complex

D. Paliwoda, L. Vendier, G. Molnár and A. Bousseksou

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Crystallography under extreme conditions on the CRISTAL beamline at SOLEIL

P. Fertey, V. Baledent, G. Guillier, F. Legrand and P. Foury

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Crystal structures of V₂O₅ and V₆O₁₃ at high pressures: implications for the Wadsley phase family behaviour under extreme conditions

B. V. Hakala, D. K. Manousou, K. Glazyrin, W. A. Crichton, K. Friese and A. Grzechnik

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Understanding the behaviour of spin crossover materials for barocaloric applications: (P T) phase diagrams

P. Rosa, M. Marchivie, P. Guionneau, B. Vignolle and J. P. Itié

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Intermolecular interactions, polymorphism and properties of primary amines at high pressure

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

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Phase transitions and thermal expansion in a niobium oxyfluoride solid solution

E. K. Dempsey and J. Cumby

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Crystal structure of high-pressure modification of gold(III) trifluoride

S. Ivlev, K. Eklund, A. Karttunen and F. Kraus

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High-pressure polymerisation of CS₂: 'Bridgman's black' revisited

S. Klotz, B. Baptiste, T. Hattori, S. Feng, C. Jin, K. Béneut, J. M. Guigner and I. Estève

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Pressure as switch for ionic conductivity in minerals of the pearceite–polybasite group

C. Hejny, A. Wierer and A. Venturi

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Exploring the unknown world of the virosphere

I. Cormack, E. Tarrant and E. Pohl

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Probing the effect of non-/hydrostatic pressures on ofloxacin and levofloxacin

J. Gasol Cardona, M. R. Ward, D. Markl, A. G. P. Maloney and I. D. H. Oswald

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Structural study of copper and zinc complexes of monoquinolines potentially active against Alzheimer's disease

L. Vendier, M. Nguyen, B. Meunier and A. Robert

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RESI, steady, go! Using the RESI tool in SHELX to help refine high-Z' structures.

M. Elsegood, M. Smith and P. De'ath

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Ribavirin at high pressure

B. Tiwari and N. Giordano

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Solid-form characterization of pharmaceutical compounds enhanced by electron diffraction experiments

D. Stam, J. Merkelbach, C. Jandl, G. Steinfeld and E. Hovestreydt

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New drug–drug salt forms of ciprofloxacin with fenamic acids

A. Sevillano-Páez, C. Alarcón-Payer, F. J. Acebedo-Martínez, J. M. González-Pérez, A. Domínguez-Martín and D. Choquesillo-Lazarte

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New multicomponent crystals as a method to improve the physicochemical properties of active pharmaceutical ingredients – three case studies

E. Pindelska, I. Madura, K. Znajdek, A. Sarna and C. Martin

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Navigating crystal forms in pharmaceutical compounds by 3DED/microED

M. Lightowler, S. Li, X. Ou, G. Hofer, J. Cho, X. Zou, M. Lu and H. Xu

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Polymorphic landscape of pharmaceutical solid solutions

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Integrating machine learning in crystal structure prediction for pharmaceutical compounds

A. Anelli, H. Dietrich, P. Ectors, F. Stowasser, T. Bereau, M. Neumann and J. Van Den Ende

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On the selectivity of methylation of the amidine system and stereoisomerism of 3-alkylated derivatives of 5-methoxycarbonylmethylidene-4-phenylimino-1,3-thiazol-2(5H)-one

A. Pyrih, M. Jaskolski, R. Lesyk and A. Gzella

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Rationalising the formation of co-crystals of nicotinamide and isonicotinamide

J. Adjimani, Y. Khimyak and L. Fabian

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Polymorphism in lithium ionic cocrystals

Y. Hjiej Andaloussi and M. Zaworotko

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Dry amorphization of itraconazole: extrusion and crystallinity

E. Berthier, S. Welzmiller and M. Richter

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Structure determination of pharmaceutical cocrystals by three-dimensional electron diffraction

J. Y. Xu, H. Y. Xu, X. D. Zou and C. C. Sun

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Piperazine scaffold in drugs – structural and pharmaceutical points of view

I. D. Madura and E. Pindelska

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GABA and gabapentin – commonalities and distinctions in (co-)crystallization behaviour from molecular conformation to crystal lattice

D. Komisarek, V. Vasylyeva, F. Demirbas, K. Merz and C. Schauerte

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Salt formation between two frontline antitubercular APIs: from mechanochemistry to spontaneous formation

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Stability of co-crystals – a density functional theory study

R. Fox, J. Klug, D. Thompson, A. Kellett and A. Reilly

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Structure-directing Ag⋯π interactions in coordination complexes

T. Theunissen, S. A. Bourne and C. Esterhuysen

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Crystal engineering of phenol–phenolate supramolecular heterosynthon

S. Jin and M. Zaworotko

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Polymorphism in a series of dipodal N-donor ligands containing a biphenyl core

S. Chaudhary, D. Kędziera, Z. Rafiński and L. Dobrzańska

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Crystal engineering of pharmaceutical ICCs involving NH⁺⋯N heterosynthons: antifungal agents as case studies

M. Rahmani and M. Zaworotko

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Experimental study of dynamic structural transformations between copper(II) coordination polymers with 5-fluorouracil-1-acetic acid and 4,4-bipyridine

J. Perles, P. Amo-Ochoa, N. Maldonado, A. García and V. G. Vegas

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Fractal transitions of selenourea

K. Roszak and A. Katrusiak

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The elastic properties of postulated solid forms from first principles

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Crystallization and structural investigations of 1,2-cyclopentanediol analogues and their cocrystallization with ethylenediamine

J. Gajda, M. K. Cyrański, R. Boese and Ł. Dobrzycki

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Co-crystals of n-alcohols with propyl-, allyl- and propargylamine. Effect of C—C bond saturation on the structural motifs

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

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A temperature-dependent flexible proton-transfer system

L. Saunders, P. Edwards, J. Taylor, D. Nye, D. Grinter, D. Allan and S. Thompson

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Rare low-spin to high-spin transition by cooling a desolvated [2×2] Fe(II) metallogrid revealed by crystallographic studies

J. D. J. Velazquez-Garcia, K. Basuroy, D. Storozhuk, J. Wong, S. Demeshko, F. Meyer and S. Techert

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The role of halogen bonding in sulfonamide co-crystals: π⋯X preferred over O⋯X?

T. Heinen, S. Merzenich, A. Kwill and V. Vasylyeva

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Co-crystallization of organic chromophore roseolumiflavin and effect on its optical characteristics

T. Haj Hassani Sohi, F. Maaß, C. Czekelius and V. Vasylyeva

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Supramolecular synthon promiscuity in phosphoric acid–dihydrogen phosphate ionic cocrystals

M. M. Haskins, M. Lusi and M. Zaworotko

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Crystal engineering in the design of cocrystals/salts of quinoline drugs

S. Z. Grabowski and A. Skórska-Stania

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Trimorphic ionic cocrystals sustained by the phenol–phenolate supramolecular heterosynthon

S. Jin and M. Zaworotko

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Synthesis and structural studies of cocrystals of cis and trans isomers of 1,2-cyclohexanediol with selected amines

A. Sadocha, Ł. Dobrzycki, G. Cichowicz, M. K. Cyrański and R. Boese

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Benefits of Cu Kβ radiation for the structure determination of sponge crystals

F. Meurer, C. Von Essen, C. Kühn, H. Puschmann and M. Bodensteiner

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Water cluster structure in the MOF CAU-10-H: a powder diffraction perspective

G. Nenert, A. Pustovarenko, S. Canossa, D. Rega and M. A. Van Der Veen

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Structural variability of MOFs built from a tetratopic phosphinate ligand

P. Brazda, M. Kloda, J. Hynek and J. Demel

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Structure determination of nanocrystalline MOFs using electron diffraction

C. Jandl, J. Merkelbach, D. Stam, G. Steinfeld and E. Hovestreydt

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Chiral 3D metal–organic frameworks with zinc and hydroxy-amino acids

D. Vušak, V. Idek and B. Prugovečki

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Hydrogen-bonded organic frameworks based on luminescent rhenium octahedral cluster complexes

D. I. Konovalov, D. I. Konovalov, E. Cadot and M. A. Shestopalov

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Mixed-ligand metal–organic frameworks incorporating rigid and flexible linkers

K. Muguru and C. Oliver

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Efficient eco-friendly metal–organic framework for amoxycillin degradation from aqueous solution

R. M. Percoco, L. Bartella, P. Hajivand, T. F. Mastropietro, P. Escamilla, J. Ferrando-Soria, E. Pardo, L. Di Donna and D. Armentano

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Structure determination of a highly disordered 2D MOF by continuous-rotation electron diffraction method

G. Zhou and Z. Huang

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Graphene oxide as a structural directing agent of MOFs

A. Saad, N. Guillou, N. Menguy, C. Sicard and N. Steunou

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In situ characterizations of the selective CO₂ adsorption in free-template nanosized zeolites RHO and CHA

N. Barrier, M. Debost, J. Grand, P. Boullay, E. Clatworthy, A. Päcklar, P. Klar, P. Brázda, N. Nesterenko, J. P. Dath, J. P. Gilson, L. Palatinus and S. Mintova

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Structure solution using 3DED of beam- and vacuum-sensitive carbazole-based di-phosphonic acid metal–organic frameworks

L. Gemmrich Hernandez, F. Steinke, U. Kolb and N. Stock

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Mesoporous MOF-based scaffolds for catalysis

C. M. L. Vande Velde, R. Fucci and L. Esrafili

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Pillarplexes – porous organometallic synthons in crystal engineering

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Structure determination of a mechanochemically synthesised metal–organic framework using 3D electron diffraction

M. Faye, A. Sala, D. Marchetti, V. E. Agbemeh and M. Gemmi

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Nanoporosity control by molecule-loaded nanofibre filters for residual water treatment

B. A. Paez-Sierra and D. K. López-Gómez

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Chirality determination in single crystals using XNCD and MChD

M. Atzori, M. Cortijo, E. Hillard, G. Rikken, A. Rogalev, P. Rosa, P. Sainctavit, C. Train and F. Wilhelm

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Pseudo and real symmetries for structural optimization of chromeno[4,3-b]quinoline derivatives

P. Bombicz, K. Aradi, G. T. Gál, S. De, T. Holczbauer, N. V. May, Z. Novák and L. Bereczki

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Chalcogen bond in bioactive compounds

G. Resnati, A. Pizzi, K. Konidaris, A. Daolio, J. S. Murray and P. Politzer

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Identification of a coherent twin relationship in functional perovskites from high-resolution reciprocal-space maps

S. Semën, D. David, G. Guanjie, D. Carsten and N. Nan

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Octahedral distortion through the CSD to reveal structure–properties relationship in spin crossover complexes

M. Marchivie, P. Guionneau, G. Chastanet, R. Ketkaew, Y. Tantirungrotechai, P. Harding and D. J. Harding

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Mapping the space of two-dimensional lattices

M. Bright, V. Kurlin and A. Cooper

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Self-assembly and conformation of three novel benzothiazolyl azo dyes

L. Racané, M. Herceg, M. Relić and M. Cetina

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Solid-state stabilization of water clusters by polyamide macrocyclic frameworks

M. Ceborska, K. Dąbrowa and J. Jurczak

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The dicyanoaurate supramolecular chemistry: a plethora of opportunities

E. Priola, A. Giordana, A. Luca, D. Eliano, O. Lorenza, M. Godrath and F. Antonio

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Quasi-pentagonal shape of carboxylated pillar[6]arene in its host–guest crystalline complexes

H. Butkiewicz, S. Kosiorek, V. Sashuk and O. Danylyuk

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Host–guest crystals with a flexible structure

K. Kravets, A. W. Coleman, K. Suwinska and O. Danylyuk

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The interplay of strong and weak intra- and intermolecular hydrogen bonds in Sparfloxacin multicomponent forms: how it affects stability and solubility

M. T. T. Duarte, M. Djaló, M. Arpacıoğlu, T. Neuparth, A. Cunha and V. André

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Shape and volume – molecular recognition rules of big calixarene rings

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Preparation and characterization of apremilast multicomponent solid forms

Y. Naumkina, J. Čejka and E. Korotkova

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Nucleation and growth of α-Ti(HPO₄)₂·H₂O single crystal and its unprecedented structure determination from X-ray single-crystal data

Z. Amghouz, R. Mendoza-Merono, S. García-Granda and A. Adawy

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A sustainable approach to disulfide bond exchange in aryl disulfides at high pressure

S. Sobczak and A. Katrusiak

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Phase diagram P/T of resorcinol and the stabilization of high-pressure polymorphs by rational doping

A. Katrusiak and F. Safari

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Data-driven approach for the solution of the phase problem in crystallography: first insights

T. Rekis, A. S. Larsen and A. Ø. Madsen

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HirshFrag: a new software tool for automatic molecular fragmentation

L. Patrikeev, M. Chodkiewicz and K. Woźniak

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Complementarity of hyperspectral XAS imaging and Raman spectroscopy for studying the impregnation and drying of supported CoMoP/Al₂O₃ HDS catalysts

B. Barata, C. Legens, E. Devers, O. Delpoux, L. Barthe, C. La Fontaine, O. Roudenko and V. Briois

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Electron diffraction and nanocrystallography: crystal mapping of nanoscale crystals with a dedicated electron diffractometer

J. Merkelbach, C. Jandl, G. Steinfeld, E. Hovestreydt and D. Stam

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Error bounds of pair distribution function analysis in characterization of thermal disorder in nanocrystals

M. Batyrow and H. Ozturk

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Investigation of pair distribution function method on structural analysis of nanocrystalline powders

A. Baloochiyan and H. Ozturk

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The pointwise distance distribution is stronger than the pair distribution function

V. Kurlin and D. Widdowson

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In memory of R. J. Haüy

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Thermal evolution of bilayers composed of f.c.c. nanoparticles studied by X-ray scattering methods

T. Košutová, L. Horák, Z. Krtouš, A. Kuzminova, N. Khomiakova, D. Nikitin, J. Hanuš, O. Kylián and M. Dopita

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Rapid high-throughput crystallisation of dihydropyridines

J. Metherall, M. Probert, M. Hall, J. McCabe and P. Corner

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Multiscale characterization of spin crossover complexes

M. Penicaud, P. Rosa, M. Gonidec, L. Poggini, L. Squillantini and F. Carlà

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Encapsulated nanodroplet crystallisation: expanding solution-phase crystallisation methodologies for polymorph screening

J. Weatherston, M. Probert and M. Hall

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The effect of auxiliary ligands on nitrite group linkage isomerization reaction in a series of nickel(II) complexes

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

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3DED in situ single-crystal studies on submicron-sized particles during redox reactions in gas environments and electrochemical reactions

J. Hadermann, M. Batuk and D. Vandemeulebroucke

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Insights on selective gas sorption behaviour in a family of MOF-like materials from operando crystallographic studies with DFT calculations

A. Allen, E. Cockayne and W. Wong-Ng

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A unique laboratory experimental setup for single-crystal X-ray diffraction under electric field

E. Wenger, E. Tailleur, C. Palin, P. Alle, S. Pillet and D. Schaniel

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Differential scanning diffraction and differential scanning imaging as novel methods for in situ studies of organic eutectic systems

M. Lopresti, M. Milanesio, L. Palin, M. Bonomo and C. Barolo

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High-temperature phase transitions and twinning in polycrystals probed by in situ 3D reciprocal-space mapping

R. Guinebretière, D. Fowan, E. Thune, R. Raj Puroshit Purushottam Raj, S. Arnaud, G. Chahine, N. Blanc and O. Castelnau

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Low-temperature study in the mixed crystal series Ni_(1−x)Cu_(x)Cr₂O₄

M. Tovar, M. Reehuis, N. Stüßer and S. Schorr

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Tracking the high-temperature synthesis of LiNiO₂ under oxygen gas flow by laboratory-based X-ray diffraction

D. Weber, H. Gesswein, M. Bianchini and T. Brezesinski

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Photocrystallographic and spectroscopic studies of a simple photoswitchable Co(acac)₂(imidazole)NO₂ complex

P. Borowski, R. Kamiński, D. Schaniel and K. N. Jarzembska

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Factors governing photoswitchability of selected nickel(II) nitro complexes

K. Potempa, K. A. Deresz, A. Krówczyński, D. Schaniel, R. Kamiński and K. N. Jarzembska

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Photocrystallographic studies on linkage isomers using an ensemble of complementary methods

D. Schaniel, A. Mikhailov, G. Kostin, T. Woike and A. Gansmuller

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XRDynamic 500: the automated multipurpose powder X-ray diffractometer from Anton Paar

A. Jones, M. Kremer, T. Müller, B. Puhr, B. Schrode and P. Vir

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How to do it? On-line single-crystal irradiation and spectroscopic measurements at in-house X-ray diffraction laboratory

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

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In situ 3D observations of a core–shell volume transition in an Ni₃Fe nanocrystal using Bragg coherent X-ray diffraction imaging

C. Chatelier, C. Atlan, M. Dupraz, N. Li, E. Rabkin, S. Labat, J. Eymery and M. I. Richard

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Operando potential-induced strain heterogeneity of a breathing Pt nanoparticle

C. Atlan, C. Chatelier, A. Viola, M. Dupraz, S. Leake, J. Eymery, F. Maillard and M. I. Richard

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Stoichiometry and C-rate impact on NMC/graphite lithiation: an in situ and operando study

S. Tardif, T. Jousseaume, J. F. Colin, M. Chandesris and S. Lyonnard

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SOLEIL ongoing development using industrial robots for beamline automation

Y. M. Abiven, L. E. Muñoz, J. Da Silva Castro, G. Correc, E. Elkaim, P. Fertey, F. Legrand, K. Medjoubi, A. Noureddine, F. Ribaud, A. Somogyi and V. Jacques

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Data treatment at Synchrotron SOLEIL: automation, IA, on-demand computing, packaging

E. Farhi, O. Roudenko, F. E. Picca, A. Bellachehab, S. Bac and M. Ounsy

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DARTS on-demand computing

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Automated high-throughput X-ray PDF data collections on the I15-1 beamline at Diamond Light Source

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Introducing the XtaLAB Synergy Flow

P. Le Magueres, M. Del Campo, J. Ferrara, M. Meyer, D. Kucharczyk, A. Wisniewski, P. Stec and J. Gordon

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Algorithms for automated detection of (near-)duplicate periodic crystals

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Data-driven approach for the solution of the phase problem in crystallography: first insights

T. Rekis, A. S. Larsen and A. Ø. Madsen

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New insights on the composition of complex-shape cultural heritage objects obtained with an X-ray mobile instrument

V. Poline, P. Martinetto, P. Bordet, O. Leynaud and N. Blanc

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2D high lateral resolution XRPD mapping and micro-Raman analyses for the in-depth characterization of red stains on heritage marbles

A. Suzuki, E. Cantisani, M. Ricci and S. Vettori

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Strain mapping of metallic cultural heritage objects with synchrotron microbeams

A. Schoekel, M. Etter, L. Glaser, A. Rothkirch and M. Wendt

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Insight into thermally-induced reduction of Plattnerite into red lead pigment

A. Suzuki, W. Oberhauser, I. Osticioli and C. Riminesi

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Photoactivation in a fluorescent protein proceeds via the hula twist : mechanism revealed through TR-SFX

A. Fadini and J. Van Thor

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The high-throughput macromolecular crystallography beamline P11

H. Taberman, C. Borges, E. Crosas, S. Chatziefthymiou, A. Gruzinov, B. Kistner, G. Pompidor, J. Song and J. Hakanpää

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Ultrafast X-ray diffraction and scattering on the femtosecond X-ray experiment (FXE) instrument at the European XFEL: present status and future perspectives

D. Vinci, Y. Jiang, R. Schubert, P. Zalden, D. Khakhulin, P. Frankenberger, F. Alves Lima, F. Ardana-Lamas, C. Deiter, M. Biednov, X. Huang, M. Knoll, D. D. Jimenez, F. Otte, S. Paul Dutta, H. Wang, H. Yousef and C. Milne

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The powder diffraction and total scattering beamline P02.1 at PETRA III, DESY

A. San Jose Mendez, V. Baran, H. Jeppesen, S. Alexander, S. Tim, W. Mario, W. Sergej and E. Martin

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

D. Aragao and N. Elliot

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Beamline setup and calibration quality control for synchrotron MX beamlines

D. Aragao and N. Cowieson

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Powder diffraction on beamline CRISTAL: faster measurements and automation

E. Elkaim, P. Fertey, F. Legrand, L. Munoz, Y. M. Abiven and A. Noureddine

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Local strains in aluminium titanate polycrystalline materials

D. P. Fowan, M. Mouiya, M. Huger, E. Thune, R. Guinebretière, R. Purushottam Raj Purohit, J. S. Micha and O. Castelnau

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Coherent X-ray diffraction imaging on the D2AM (BM02) beamline

M. Dupraz, G. Chahine, N. Blanc, S. Arnaud and F. Livet

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Implementation of a crystallographic fragment screening pipeline at the Swiss Light Source

D. Eris, J. Kaminski, L. Vera, K. Smith, C. Y. Huang, N. Meier, M. Wang, J. Wojdyla and M. Sharpe

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Azimuthal integration for fast X-ray area detectors on FPGAs

Z. Matej, K. Skovhede, C. P. Johnsen, A. Barczyk, C. Weninger, A. Salnikov and B. Vinter

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A rigid compact multi-analyzer system for accurate powder diffraction analysis in the laboratory and/or on a synchrotron source to extract high-resolution and low-noise patterns

J-L. Hodeau, A. Prat, N. Boudet, N. Blanc, S. Arnaud, J. L. Hazemann, O. Proux, M. Jacquet and P. Martinetto

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Koala, Echidna and Wombat – the neutron crystallography instruments at the Australian Centre for Neutron Scattering

H. Maynard-Casely, M. Avdeev, A. J. Edwards, J. R. Hester, V. Peterson, R. O. Piltz, A. Studer and C. W. Wang

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Protein crystallization and characterization for serial femtosecond crystallography at the European XFEL

H. Han, L. Brings, A. Chretien, I. De Diego, E. Round, C. Schmidt, R. Schubert, J. Schulz and K. Lorenzen

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Chemical crystallography at PETRA III and IV

M. Tolkiehn and L. Noohinejad

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High-energy X-ray diffraction for physics and chemistry on beamlines P07 and P21.1 at PETRA III, DESY

I. G. Nielsen, O. Ivashko, O. Gutowski, A. C. Dippel and M. V. Zimmermann

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Advanced diffraction techniques on the PSICHE beamline, Synchrotron SOLEIL

A. King, N. Guignot, P. Piault, L. Henry, Y. Le Godec, H. Proudhon and J. P. Itie

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Long-wavelength crystallography

K. El Omari, R. Duman, V. Mykhaylyk, O. Christian and W. Armin

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The BM07-FIP2 beamline for macromolecular crystallography at ESRF

E. Mathieu, C. Berzin, P. Jacquet, Y. Sallaz-Damaz, P. Israel-Gouy, F. Borel, D. Cobessi, J. L. Ferrer and A. Royant

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Hybrid photon-counting detectors – black boxes or powerful tools?

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Olex2: what's in the black box?

H. Puschmann and O. Dolomanov

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Pushing the limits of microfocus X-ray sealed-tube sources for crystallography

J. Graf, T. Stuerzer, R. Durst, K. Atak, P. Radcliffe and C. Michaelsen

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Photon-counting detectors in the space domain and the time domain

R. Durst, A. Abboud, B. Becker and T. Stuerzer

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Tensor of radiation expansivity – a proposed measure of structural susceptibility to radiation damage

C. McMonagle, S. Grabowsky, L. A. Malaspina, Y. Balmohammadi and D. Chernyshov

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CODATA, IUCr, PDBj collaboration for medical-protein crystal structure definitive versions of data files

J. Helliwell, G. Kurisu and L. Kroon-Batenburg

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Expanding horizons – the use of crystallographic structures in high school chemistry classes

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CRISTAL-ITE: a single-crystal X-ray diffractometer scale model for scientific dissemination

M. Giorgi and Y. Berchadsky

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EASY GOV: innovative platform for laboratory management

M. Benvenuti and M. Corsini

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Advances

Recently published Advances articles are given below.

Crystal diffraction prediction and partiality estimation using Gaussian basis functions W. Brehm, T. White & H. N. Chapman (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323000682.

A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst D. W. M. Hofmann & L. N. Kuleshova (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323000268.

Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern B. Özer, M. A. Karlsen, Z. Thatcher, L. Lan, B. McMahon, P. R. Strickland, S. P. Westrip, K. S. Sang, D. G. Billing, D. B. Ravnsbæk & S. J. L. Billinge (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322007483.

Random conical tilt reconstruction without particle picking in cryo-electron microscopy T.-Y. Lan, N. Boumal & A. Singer (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322005071.

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