Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

Volume 75| Part a2

ISSN: 2053-2733

August 2019 issue

Abstracts of the 32nd European Crystallography Meeting

Vienna, Austria, 18-23 August 2019

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abstracts

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Examining old paintings with new X-ray methods: a fresh look at and below the surface

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More than a century of crystallography: what has it taught us and where will it lead?

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The cytomotive switch in actins and tubulins

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Quantum crystallographic studies of advanced materials

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Ground-state selection in quantum pyrochlore magnets

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New experimental techniques for exploring crystallization pathways and structural properties of solids

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Solar system secrets hidden in quasicrystals

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Metal–organic frameworks as chemical reactors: X-ray crystallographic snapshots of the confined state

D. Armentano, E. Pardo and A. Leyva-Pérez

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40 years of CCP4: where we are, how we got here and where we are going

M. Noble, K. Wilson, E. Dodson and E. Krissinel

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Crystal phase control in nanostructures as a platform for atomic scale tailoring of electronic, optical and chemical properties

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Chemistry and crystallography at ultra-high pressures

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Diffuse scattering – past, present and future

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Fertilization at the atomic level – marrying basic science and reproductive medicine

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One million structures and counting: the journey, the insights, and the future of the Cambridge Structural Database

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Enhancing the success of macromolecular crystallization

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Mesophase mirabilis. The lipid cubic phase as a system for investigating membrane proteins

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Capturing functional nanostructures and their interfaces with neutron total scattering

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Changing times in structural virology

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Unusual magnetic orderings from the interplay of triangular topology and magnetic anisotropy

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Elucidation of NO reduction mechanism in soluble NO reductase by time-resolved crystallography with photosensitive caged compound

T. Tosha, T. Nomura, H. Sugimoto, Y. Shiro and M. Kubo

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A tale of two sources: serial crystallography at synchrotrons and XFELs

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SwissMX: a new versatile instrument for fixed-target femtosecond macromolecular crystallography at SwissFEL

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Ultra-fast raster-scanning synchrotron serial micro-crystallography

M. R. Fuchs, W. Shi, Y. Gao, B. Andi, J. Jakoncic, E. O. Lazo, A. Soares, S. F. Myers, J. Skinner, Q. Liu, H. J. Bernstein, E. Nazaretski and S. McSweeney

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Measuring the dose: photoelectron escape in micro-crystals

S. Storm, A. Crawshaw, N. Devenish, R. Bolton, I. Tews and G. Evans

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Data analysis infrastructure for serial crystallography experiments at the EuXFEL

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TREXX: a new endstation for serial time-resolved crystallography at PETRA III

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MicroMAX – new possibilities for serial crystallography

T. Ursby, M. Milas and U. Mueller

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MetalJet source enabling advanced protein crystallography

E. Espes and J. Hållstedt

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Serial crystallography at the ESRF Extremely Brilliant Source: the ID29 upgrade project

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Better SAUC – improving the identification of nearby cells

H. J. Bernstein

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Optimized design for new scientific opportunities in macromolecular crystallography at the future microfocus XAIRA beamline

D. Garriga, N. González, C. Colldelram, I. Sics, J. Marcos, J. Campmany, J. Nicolas and J. Juanhuix

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Development of serial millisecond crystallography at BioMAX beamline

A. Shilova, J. Nan and U. Mueller

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P11 at PETRA III: a versatile beamline for serial and high-throughput crystallography

A. Burkhardt, E. Crosas, S. Saouane, J. Hakanpää, S. Günther, T. Pakendorf, B. Reime, J. Meyer, J. Urbschat, P. Fischer, N. Stübe and A. Meents

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Liquid application method for time-resolved analyses (LAMA) by serial synchrotron crystallography

P. Mehrabi, E. C. Schulz, M. Agthe, S. Horrell, G. Bourenkov, D. von Stetten, J.-P. Leimkohl, H. Schikora, T. Schneider, A. R. Pearson, F. Tellkamp and R. J. D. Miller

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P14 T-REXX: first results from the Jurassic beamline

S. Horrell, M. Agthe, D. von Stetten, P. Mehrabi, E.-C. Schulz, G. Bourenkov, M. Nikolova, I. Karpics, S. Fiedler, F. Tellkamp, R. D. Miller, N. Huse, A. R. Pearson and T. R. Schneider

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How not to shoot yourself in the foot

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Polder maps: improving OMIT maps for ligand building and validation

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FragMAX – the new fragment screening facility of the MAX IV Laboratory

U. Mueller, G. Lima, W. Knecht, D. Logan and T. Sjögren

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Automated remote-controlled ligand-screening pipelines for drug discovery

I. Cornaciu and J. A. Marquez

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Structure-based fragment screening on dynamin GTPase domain

H. Taberman, J. Wollenhaupt, A. Metz, G. Klebe, O. Daumke and M. S. Weiss

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Structure-based drug design to tackle disorders of haem biosynthesis

G. Arruda Bezerra, H. Bailey, W. Foster, E. Rembeza and W. Yue

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Getting the most from your crystals through the full automation of complex experiments

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PanDDA: extracting ligand-bound protein states from conventionally uninterpretable crystallographic electron density

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A case study of fragment screening: protein kinase A and PIM1-kinase

A. Heine, C. Siefker and G. Klebe

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New fully automatic measurement MX beamline BL45XU at SPring-8

N. Mizuno, S. Baba, K. Hirata, K. Yamashita, T. Masunaga, K. Hasegawa, Y. Nakamura, H. Murakami, Y. Kawano, G. Ueno, Y. Furukawa, T. Takeuchi, H. Yamasaki, H. Yumoto, Y. Senba, H. Ohashi, M. Yamamoto and T. Kumasaka

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Fragment-screening project management web application – FragMAX

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Long-wavelength native SAD phasing at BL13-XALOC enabled by the presence of a helium cone

B. Calisto, F. Gil-Ortiz, X. Carpena, N. González, J. M. Álvarez, R. Valcárcel, J. Ávila, J. Villanueva, J. Juanhuix and R. Boer

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Protein thermodynamic parameters to understand and guide crystallisation

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High-throughput thermal stability approaches for sample optimization

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In numbers: initial screening at the MRC-LMB Protein Crystallization Facility

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Biophysical methods to aid protein crystallization in a pharmaceutical setting

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High-throughput stability screening of integral membrane proteins

G. Mlynek, M. Nagy, J. Kostan, V. Kotov, T. C. Marlovits and K. Djinovic-Carugo

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Structural basis of inactivation of human counterpart of mouse motor neuron degeneration 2 mutant in serine protease HtrA2

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The MORPHEUS protein crystallisation screens

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Molecular investigation of muscle Z-disc assembly centred on the complex human α-actinin isoform-2 and ZASP

J. Konstan, E. Ribeiro, V. Stefania and K. Djinovic

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Crystal structure of an anti-tumour antibody in complex with a tumour-specific antigen

H. Johannesen, K. Bjerregaard-Andersen, J. Heggelund, G. Å. Løset and U. Krengel

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Invitation to perform experiments on high-end instruments: Centre of Molecular Structure in BIOCEV

J. Stránský, J. Pavlícek, T. Charnavets, P. Pompach, P. Vanková, L. Škultétyová, M. Schneiderová and J. Dohnálek

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Crystal production and structure solution thanks to the nucleating and phasing agent, crystallophore

E. Girard, S. Engilberge, F. Riobé, G. Santoni, T. Wagner and O. Maury

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Structural and biophysical analysis of the pyridoxal phosphate synthase from Plasmodium vivax

N. Ullah, C. N. Mudogo, S. Falke, M. Perbandt, C. Wrenger and C. Betzel

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The role of ODD in the biosynthesis of medically important alkaloids

E. Kot, K. Kurpiewska and T. Borowski

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Crystal structure of human AMACR provides insight into substrate recognition and catalytic mechanism

M. H. Lin, M. Y. Lee and C.-H. Hsu

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SEC-SAXS analysis of oligomeric states of human NKR-P1 with its ligand LLT1 in solution

T. Skalova, J. Blaha, J. Stransky, T. Koval, J. Duskova, O. Skorepa, B. Kalousková, S. Pazicky, O. Vanek and J. Dohnálek

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A reliable and versatile tool for high-end in-house structural studies

M. Mrosek, V. Smith and M. Adam

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All-in-one sample holder for macromolecular crystallography

C. Feiler, D. Wallacher and M. Weiss

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Profilins and the quest for structure-based IgE-epitope mapping

J. Wortmann, N. A. Gottstein, G. Hofer and W. Keller

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One step co-purification and crystallization of three soluble proteins from cyanobacteria, the unique crystallization properties of C-phycocyanin

I. Sarrou, S. Falke, D. Komadina, F. Tritschler, O. Yefanov and H. Chapman

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Novel biochemical bases for nuclear factor I X (NFIX)

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Dynamic formation and internal order of liquid dense protein clusters beyond crystallography

S. Falke, H. Brognaro, C. N. Mudogo, M. Wang, Q.-d. Cheng and C. Betzel

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Crystal and solution structures of SH2 domain of signaling molecule in complex with the co-stimulatory receptor CD28

S. Inaba-Inoue, K. Inoue, T. Hikima, H. Sekiguchi and R. Rambo

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Structural determinants of the interaction specificity at the G and NC interfaces of human septins

D. Leonardo, A. Nascimento, N. Valadares, I. André, I. Uson and R. Garratt

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The SOD1-hCCS mechanism involved in copper homeostasis

F. A. Sala, G. Wright, S. Antonyuk, R. C. Garratt and S. S. Hasnain

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The N-terminal domain of Lactobacillus acidophilus SlpA promotes self-assembly of the S-layer array

T. Sagmeister, M. Eder, E. Damisch, D. Vejzovic, A. Dordic, C. L. Millán Nebot, I. Usón, J. Vonck and T. Pavkov-Keller

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Crystal structure of histone chaperone anti-silencing function 1 (Asf1) from Plasmodium falciparum and its biochemical characterization

D. Kr. Srivastava, S. Gunjan, V. Seshadri, C. Das and S. Roy

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The crystal structure of the major olive pollen allergen Ole e 1

J. Wortmann, G. Hofer, Y. Dorofeeva, M. Focke-Tejkl, P. Aschauer, T. Pavkov-Keller, R. Valenta and W. Keller

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Preliminary diffraction experiments on the E. coli toxin SAT

D. Meza, R. Fromme and D. Thifault

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ContaMiner and ContaBase: automated identification of unwantedly crystallized protein contaminants

A. Hungler, A. Momin, K. Diederichs and S. Arold

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Keeping muscle proteins in shape – UCS proteins acting as myosin-specific quality control factors

A. Vogel, R. Gudino, R. Arnese and T. Clausen

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How the pArg protein mark keeps the stress response kinase MCSB under control

B. Hajdusits, M. J. Suskiewicz, N. Hundt, A. Meinhart, P. Kukura and T. Clausen

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DNA relaxase TraA of the G+ plasmid pIP501 as key player in bacterial conjugation

A. M. Reisenbichler

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Mechanisms of C-ring protonation and flexible F₁–F₀ coupling in a mitochondrial ATP synthase

B. Murphy, N. Klusch, J. Langer, D. Mills, O. Yildiz and W. Kühlbrandt

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Recent advances in cryo-electron tomography for in situ structural biology

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A new and simple method for cryo-EM specimen preparation

J. Zhou, H. Xu, M. Carroni, H. Lebrette, K. Wallden, M. Högbom and X. Zou

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Automated interpretation of cryo-EM density maps with convolutional neural networks

P. Mostosi, P. Kollmannsberger, H. Schindelin and A. Thorn

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Micro electron diffraction is a quick and versatile tool for structure determination of macromolecules and small molecules

A. Yakushevska and S. Reyntjens

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CCP-EM: the Collaborative Computational Project for Electron Cryo-Microscopy

M. Winn, T. Burnley, C. Palmer, A. Joseph and J. Mirecka

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Efficient real-space refinement for cryo-EM and crystallography

A. Urzhumtsev, P. V. Afonine, B. K. Poon, R. J. Read, O. V. Sobolev, T. C. Terwilliger and P. D. Adams

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Beam-induced movement attenuation with single-wall carbon nanotubes

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Protein conformational and oligomeric rearrangements control intercellular signaling

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Structural insights into signal processing to chromatin

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Transport of enantiomeric neurotransmitters by SLC1A family of proteins

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Structural basis for CD96 immune receptor recognition of nectin-like protein-5, CD155

F. Deuss, G. Watson, Z. Fu, J. Rossjohn and R. Berry

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Analysis of cytomegalovirus immune evasion protein UL144 glycosylation profile revealed its role in immune recognition

I. Nemcovicová, M. Nemcovic, M. Benko, S. Lenhartová, V. Holíková and D. Zajonc

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The critical role of the fourth position of the VxGFL motif of PP2Cs from Oryza sativa in regulation of ABA responsiveness

S. Han, J.-Y. Lee, Y. Lee, T.-H. Kim and S. Lee

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Structural studies of Type II TNF-α from orange-spotted grouper, Epinephelus coioides

S.-M. Lin, J.H.-Y. Lin, W.-C. Kuo and M. Yu

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Structural studies of the atypical SLAMF3 receptor

R. Shaikh and D. Burschowsky

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The BEP1 FIC domain: unravelling the mechanism of narrow selectivity towards Rac GTPases

N. Dietz, M. Huber, I. Sorg, T. Schirmer and C. Dehio

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Structural characterization of the linear ubiquitin chain assembly complex

A. Rodriguez, A. Vogel, Z. Orban-Nemeth, K. Mechtler, T. Clausen, D. Haselbach and F. Ikeda

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Structural studies of the leading strand DNA polymerase in eukaryotes

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Structural basis of ribosomal RNA synthesis in bacteria

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RNA translocation mechanism of spliceosomal DEAH-box ATPases

F. Hamann, A. Schmitt, F. Favretto, M. Zweckstetter and R. Ficner

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Molecular mechanisms of TREX1 in DNA repair and immune silencing

K.-W. Huang, T.-C. Liu and Y.-Y. Hsiao

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Structural alphabets for conformational analysis of nucleic acids

J. Cerny, P. Bozikova and B. Schneider

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Structural insights in a mitochondrial nucleoid maintenance factor

A. Tarrés-Solé

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Structural basis for RNA translocation and NTP hydrolysis by the Zika virus NS3 helicase

M. Ge, H. Jenkins, M. Chechik, Y. Jin, S. Greive and F. Antson

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Structural studies of temperate phage genetic switches

A. Varming, K. K. Rasmussen, M. Kilstrup, K. Hammer, M. Ringkjøbing Jensen, H. Ingmer and L. Lo Leggio

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Chromosome partitioning system, ParABS

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Molecular basis of self-induced genomic degradation inhibition by the sub-nanomolar interaction of Nin with NucA and NucB endonucleases

S. Booth, L. Norton, H. Gaimster, A. Basle, V. Rao, L. Hewitt, H. Murray and R. J. Lewis

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Structure and function of S. aureus YabJ as a novel chlorination-induced ribonuclease

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Structural study of two different forms of SmAP from Halobacterium salinarum which have a different RNA-binding ability

M. Fando, N. Lekontseva, J. Buyuklyan and A. Nikulin

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Use of the COCOMAPS web server to analyze and visualize the interface of biomolecular complexes in crystal structures

R. Oliva and L. Cavallo

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Taking crystallographic snapshots of vitamin B6 biosynthesis and treating specific radiation damage

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Crystallographic enzymology: using synchrotroton radiation for high resolution in space and time

T. R. Schneider

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Watching an enzyme at work: breaking the strongest single bond in organic chemistry

E. Schulz, P. Mehrabi, R. Dsouza, H. M. Müller-Werkmeister, F. Tellkamp, R. J. D. Miller and E. F. Pai

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The neutron structure of Leishmania mexicana triose phosphate isomerase with transition state mimics reveals general base catalyst

V. Kelpsas, O. Caldararu, Y. Kulkarni, R. Wierenga, U. Ryde, L. Kamerlin, C. von Wachenfeldt and E. Oksanen

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Arabidopsis and Chlamydomonas phosphoribulokinase crystal structures complete the redox structural proteome of the Calvin–Benson cycle

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Crystal structure of the cell wall binding domain of a novel bacteriophage PBC5 endolysin and its peptidoglycan interaction

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Oncogenic KRAS G12C mutation-derived inhibitor development

I. Leveles, G. Koppany, K. Nyiri and B. G. Vertessy

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Structural and functional characterization of phosphoglucomutase 5

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Regioselective carboxylation by prenylated flavin and Mn-dependent decarboxylases

G. Hofer, S. E. Payer, K. Plasch, N. Bärland, S. A. Marschall, X. Sheng, J. Vonck, K. Gruber, F. Himo, D. Leys, K. Faber, W. Keller, S. M. Glueck and T. Pavkov-Keller

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Studying the structural basis for selectivity in complexes of peptide inhibitors and serine proteases of the complement system

Z. Dürvanger, E. Boros, R. Hegedus, J. Dobó, A. Kocsis, K. Fodor, P. Gál, G. Mezo, G. Pál, V. Harmat and D. Karancsiné Menyhárd

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Covalent bond between side chains of tryptophan and histidine in bilirubin oxidase is essential for substrate binding

J. Dohnálek, T. Koval, L. Švecová, L. Østergaard, T. Skálová, J. Dušková, P. Kolenko, K. Fejfarová, J. Stránský, M. Trundová and J. Hašek

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Beetle luciferases and their colour emission

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New structural insight into the well known peptide flip observed in flavodoxins

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

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Active site evolution in biomass degrading enzymes

K. E. H. Frandsen, T. Tandrup, J.-C.N. Poulsen, S. Mazurkewich, Q. Huang, A. Labourel, S. Garcia-Santamarina, J. Arnling Bååth, M. Tovborg, J.-G. Berrin, D. J. Thiele, J. Larsbrink, K. S. Johansen and L. Lo Leggio

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Interdomain conformational flexibility of the peptidoglycan N-acetylglucosaminidases of Staphylococcus aureus

S. Pintar, J. Borišek, A. Usenik, A. Perdih and D. Turk

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Differences in crystallization of several selected haloalkane dehalogenases and their mutation variants

I. Kuta Smatanova, T. Prudnikova, M. Kuty, J. Damborsky and R. Chaloupkova

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Enzymatic control of O₂ reactivity and functionalization of the flavin cofactor

R. Saleem Batcha and R. Teufel

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Enzyme activation by a flavoprotein redox network

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

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Competitive binding of potential drug molecules at the active site of an acylpeptide hydrolase

A. Kiss-Szemán

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Structural insight in peptidyl substrate binding to cysteine cathepsins

J. Loboda, P. Sosnowski, L. Tusar, R. Vidmar, M. Vizovisek, J. Horvat, G. Kosec, F. Impens, H. Demol, B. Turk, K. Gevaert and D. Turk

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Structural and mutational investigation of psychrophilic adenylate kinase reveals the importance of hydrophobic packing in protein thermal stability

S. Moon, J. Kim, J. Koo and E. Bae

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Porphyromonas gingivalis Tpr protease zymogen resembles calpain–calpastatin complex

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High-resolution dimeric crystal structures of wild-type and mutant Aspergillus niger glucose oxidase

J. Pavlovic, A. Szalayová, J. Kostan, K. Djinovic-Carugo, V. Bauerova and J. Bauer

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Neutron protein crystallography at the Heinz Maier-Leibnitz Zentrum (MLZ): new developments and recent application examples

T. E. Schrader, A. Ostermann, M. Monkenbusch, B. Laatsch, P. Jüttner, W. Petry and D. Richter

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Selective inhibition of astacin metallopeptidases by mammalian fetuin-B

A. Cuppari, H. Körschgen, D. Fahrenkamp, C. Schmitz, W. Jahnen-Dechent, W. Stöcker, L. Jovine and F. X. Gomis-Rüth

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Structure–function characterisation of novel galactosidases from Lactobacillus plantarum: exploring the link between gut bacteria and lipid levels

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

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Structural comparison of two mammalian multicopper oxidases, hephaestin and ceruloplasmin

V. Zaitsev and P. Lindley

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Crystal structure of the crenarchaeal membrane family-2 glycosyltransferase reveals a minimal cellulose-synthase framework

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Capturing reaction intermediates of the water oxidation reaction in photosystem II at X-ray free-electron lasers

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Structural basis of adamantane resistance in the influenza A M2 proton channel

J. Thomaston, Y. Wu, L. Liu, J. Wang and W. DeGrado

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Structural analysis of chloroplast tail-anchored membrane protein recognition by ArsA1

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Structural basis of α-actinin-2/titin interaction in the Z-disk

J. Lopez Arolas, A. Sponga, L. Smith, M. Gautel and K. Djinovic-Carugo

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Structure of α-actinin-2/FATZ-1 fuzzy complex and implications in Z-disk formation via phase separation

A. Sponga, J. Lopez Arolas, A. Rodriguez-Chamorro, E. De Almeida Ribeiro, L. Geist, F. Drepper, T. Peterbauer, G. Mlynek, B. Warscheid, R. Konrat and K. Djinovic-Carugo

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Regulation of p97 ATPase activity by cofactor-mediated remodelling and post-translational modification

U. Heinemann, A. Arumughan, S. Banchenko, S. Petrovic, Y. Roske and E. E. Wanker

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Structure of the α-actinin actin-binding domain/F-actin complex

S. Vujin, W. Zheng, J. Arolas, E. Höllerl, F. Drepper, T. Schwarz, R. Konrat, B. Warscheid, E. Egelman and K. Djinovic-Carugo

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TraF is an essential factor of the pIP501 type IV secretion system (T4SS) and exhibits structural homology with the T7SS protein EssB of Staphylococcus aureus

A. Stallinger, V. Kohler, A. Lammer, T. Berger, I. Probst, E. Grohmann and W. Keller

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Structural basis of ascorbate-dependent iron reduction by human Dcytb involved in intestinal iron absorption

H. Sugimoto, M. Ganasen, H. Togashi, H. Takeda, Y. Shiro, G. Mauk and H. Sawai

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Atomic structure of potato virus X, the prototype of the Alphaflexviridae virus family

A. Grinzato, E. Kandiah, C. Lico, C. Betti, S. Baschieri and G. Zanotti

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Crystal structure of UHRF1:LIG1 complex revealed structural change of UHRF1 and the key residues for high-affinity binding

S. Kori, L. Ferry, S. Matano, N. Kodera, T. Oda, P.-A. Defossez and K. Arita

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Crystal structures of Streptococcus pyogenes Cas1 and Cas2 in the type II-A CRISPR-Cas system

D. Ka, S. Jung and E. Bae

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Bacterial nucleosidase is regulated by the alarmone (p)ppGpp

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Structural study for recognition of ubiquitylated histone H3 by DNA methyltransferase

K. Arita, S. Ishiyama, A. Nishiyama, P.-A. Defossez and M. Nakanishi

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The ESCRT-III protein VPS24 forms double stranded filaments composed of domain-swapped dimers

S. Huber, S. A. Mortensen and C. Sachse

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Tools to aid macromolecular refinement at low resolution

R. Nicholls, P. Emsley, O. Kovalevskiy, F. Long and G. Murshudov

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Mask-based approach to restoring and phasing single-particle diffraction data

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Vagabond: redefining the model for macromolecular refinement

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ARCIMBOLDO towards low resolution: recent updates

R. Borges, C. L. Millán Nebot, A. Medina, N. Soler and I. Uson

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Molecular replacement model preparation and its automation in MoRDa and MrBUMP

A. Lebedev, A. Vagin, S. McNicholas, J. Thomas, V. Uski, D. Rigden and R. Keegan

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Improving density histogram by phase optimisation using a genetic algorithm

S. M. Kantamneni, E. Sobolev and V. S. Lamzin

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Combatting MX measurement errors at source

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Errors in electron scattering and validation of experimental maps through combination of MicroED and CryoEM

I. Usón, C. L. Millán Nebot and R. Borges

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STARANISO: use of a WebGL-based 3D interactive graphical display to represent and visualise data quality metrics for anisotropic macromolecular diffraction data

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Assessment of model bias in crystallographic maps and its implications for validation of crystal structures

P. Neumann and R. Ficner

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Stereochemical restraints for nucleic acids revisited

M. Jaskolski, D. Brzezinski, M. Kowiel, M. Gilski, J. Zhao and D. Turner

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A new 3D reflection data viewer based on NGL

R. Oeffner, N. Echols, M. Sammito, A. J. McCoy, K. Hatti, D. H. Stockwell, T. I. Croll and R. J. Read

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Analysis and validation of B values of macromolecular structures

R. Masmaliyeva and G. Murshudov

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Improving identification and validation of water molecules in protein crystal structures with molecular dynamics simulations

O. Caldararu, M. Misini Ignjatovic, E. Oksanen and U. Ryde

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Validation in the PDB

D. Armstrong and wwPDB consortium

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B factors reflect the local dynamics of proteins and nucleic acids

B. Schneider and J. Cerný

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Recalculating all X-ray structures in the PDB by PDB_REDO: going cloud

R. Joosten and A. Perrakis

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CCP4 Cloud for distributed crystallographic computations

E. Krissinel, A. Lebedev, V. Uski, C. Ballard, R. Keegan, R. Nicholls, O. Kovalevskiy, J. Berrisford, M. Wojdyr, A. Simpkin, J. Thomas, C. Oliver, N. Pannu and P. Skubak

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EXI, the extended ISPyB interface

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Keeping things 'n synch: analysing the content and completeness of CIF metadata in the CSD

N. Johnson, S. Wiggin and S. Ward

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Machine learning for experimental phasing in MX

M. Vollmar, J. Parkhurst, D. Jaques, J. Elliott, A. Basle, G. Murshudov, D. Waterman, M. Winn and G. Evans

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New ARP/wARP web service integrated into virtual computation frameworks

E. Sobolev, P. Heuser, G. Chojnowski, U. Oezugurel, S. Kantamneni and V. Lamzin

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Harnessing the data: integrating data flows across home laboratories, facilities and data repositories in protein crystallography

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SIMBAD: structure-based search model identification for molecular replacement using the PDB

A. Simpkin, F. Simkovic, J. Thomas, M. Savko, A. Lebedev, V. Uski, M. Wojdyr, C. Ballard, W. Shepard, D. Rigden and R. Keegan

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Combining the use of libraries from several distant homologs in ARCIMBOLDO_SHREDDER spheres

E. Jiménez-Mellado, C. L. Millán Nebot, A. Medina, M. Sammito and I. Usón

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PReSTO integrative structure biology software for all platforms

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Exploring cancer heterogeneity: from DNA mutability to protein dysfunction

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Darkness in the human gene and protein function space despite big omics data and decline in molecular mechanism discovery after 2000

B. Eisenhaber and F. Eisenhaber

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Phaser.Voyager: data-guided model generation and visualization

M. D. Sammito, A. J. McCoy, K. Hatti, R. D. Oeffner, D. H. Stockwell, T. I. Croll and R. J. Read

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Molecular replacement using structure predictions from new-generation databases

D. Rigden, A. Simpkin, J. Thomas, F. Simkovic and R. Keegan

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ALEPH: a new software for structural analysis and generation of fragment libraries for molecular replacement

A. Medina, J. Triviño, C. L. Millán Nebot, R. J. Borges, I. Usón and M. Sammito

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Crystallization and structure determination of aldo-keto reductase 1C3 in complex with steroidal inhibitors using in situ proteolysis

E. Petri and A. Celic

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Enhancing small-molecule information in the Protein Data Bank in Europe

L. Pravda and PDBe

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Symmetry in structures of protein assemblies

S. Grudinin and G. Pages

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How disease-associated mutations may alter the dynamic motion of the N-terminal domain of the human cardiac ryanodine receptor

J. Bauer, J. Pavlovic, E. Kutejová and V. Bauerova

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PDBe Knowledge Base (PDBe-KB) – infrastructure for FAIR structural and functional annotations

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Building the protein structure-specific side-chain rotamer libraries

A. Grybauskas and S. Gražulis

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New covariance-based methods for unconventional MR of transmembrane proteins

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

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Structural comparison and evolutionary relationships between ceruloplasmin, hephaestin and blood coagulation factor VIII

V. Zaitsev and P. Lindley

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Bioinspired calcium phosphates: structural modifications induced by functionalization

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Alteration of human bone mineralization in a sclerosing osteosarcoma

B. Zanghellini, T. Grünewald, M. Burghammer, H. Rennhofer, B. Liegl-Atzwanger, A. Leithner and H. Lichtenegger

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New complexes of silver(I) with azoles

L. Checinska, Y. Komerist and J. Ochocki

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Surface layer proteins of lactobacilli – determining the cell wall binding and their antibacterial effect

M. Eder, A. Dordic, T. Sagmeister, E. Damisch, D. Vejzovic, F. Berni, J. Codee, A. Palva, J. Vonck, M. Oberer and T. Pavkov-Keller

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Dealing with modulated macromolecular structures with translational non-crystallographic symmetry

I. Caballero, M. Sammito, I. Usón, R. Read and A. McCoy

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Brachiopod shell calcite mineralization occurs by ion-by-ion transport controlled by the epithelial cell membranes

E. Griesshaber, M. Simonet Roda, A. Ziegler, L. Fernandez-Diaz and W. Schmahl

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The bone mineral is carbonato-hydro-apatite and it transforms into hydroxyapatite by heating (cremation) beyond 700°C

M. Greiner, A. Rodríguez-Navarro, W. Schmahl, B. Kocsis, G. Grupe and K. Mayer

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Structure and microstructure study of Charonia lampas lampas shell

K. Boufala, S. Ouhenia, G. Louis, D. Betrancourt, D. Chicot and I. Belabbas

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Small-angle X-ray scattering studies on the interaction of bicelles with bovine serum albumin

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The interaction between calcium carbonate and calcium phosphate as the driving mechanism for carbonate-hydroxyapatite formation

L. Pastero, M. Bruno and D. Aquilano

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Halogenesis and biomineralization in the residual basins of the Aral Sea

L. Reykhard, P. Sapozhnikov, A. Izhitskiy, O. Dara, A. Boev, N. Andrulionis, N. Kozina, O. Kalinina and A. Reikhard

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Search for new tellurium and selenium oxides with potential ferroelectric and multiferroic properties

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New data about topology and modularity of heteropolyhedral frameworks in minerals and inorganic compounds

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Kahlenbergite, a new potassium β-alumina mineral

B. Krüger, E. V. Galuskin, I. O. Galuskina, H. Krüger and Y. Vapnik

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Modularity in minerals: the example of biopyriboles-palysepioles

M. Nespolo and A. Umayahara

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The structure of the lanthanum oxonitridophosphate La₂₁P₄₀O₄₆N₅₇

D. Günther, M. Nentwig, S. D. Kloß, L. Neudert, L. Eisenburger, W. Schnick and O. Oeckler

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Reassessing Pauling's rules

J. George, D. Waroquiers, D. Di Stefano, G.-M. Rignanese and G. Hautier

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First-principles investigation of structural, electronic and optical properties of CsPb(I_1−xBr_x )₃ (x = 0.0–1.0) compounds

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Electron crystallography of planetary materials: impactites and micrometeorites

E. Mugnaioli, M. Gemmi, F. Campanale, M. D. Suttle and L. Folco

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The dependence of Yb concentration on lattice parameters of YAG single crystals

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Synthesis and crystal structures of Zr₂(OH)₂(XO₄)₃·4H₂O (X = S, Se) and Zr(SeO₃)₂

G. Giester, C. Lengauer and M. Wildner

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Order–disorder in the arsenopalladinite, Pd₈As_2.5Sb_0.5, crystal structure

O. Karimova, A. Zolotarev and T. Evstigneeva

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Steric effect in tetracoordinated Ni^II complexes with enaminoketone ligands and their reaction products with heterocyclic amines

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Comparative crystal chemistry of the solid-solution systems between kieserite (MgSO₄·H₂O) and transition metal kieserite-type compounds (M²⁺SO₄·H₂O, M²⁺ = Mn, Fe, Co, Ni, Zn)

M. Wildner and D. Talla

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Crystal structure and Hirshfeld surface analyses of a new organogold(III) with thiosemicarbazone

C. Almeida, P. Macron and C. Gatto

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Synthesis of calcium and strontium rare earth aluminates and their use as host lattices for LEDs

C. Otgonbayar and H. Poellmann

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Nickel(II) complexes with dithiocarbazate ligand: crystal structures and spectroscopic analysis

F. Lima and C. Gatto

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Periodic trend of stereochemical activity of lone electron pairs

M. M. Murshed and T. M. Gesing

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Powder diffraction experiments on a single-crystal diffraction instrument – how far can we push this?

T. Stuerzer, M. Adam, V. Smith and H. Ott

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Crystal structure and thermodynamic behaviour of Bi₆Te₂O₁₅: the likely structure of the rare mineral pingguite

G. Nenert, S. Prugovecki, H. Lian and G. Blake

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Isotope effects in recovered high-pressure phases of ice

D. Fortes, C. Howard, G. Baron and I. Wood

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Preparation, spectral, structural, Hirshfeld surface and molecular docking of tetrakis(pyridine-κN)bis(thiocyanato-κN)cobalt(II) complex

H. El Hamdani, M. El Amane and C. Duhayon

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Crystal structures of the first polymeric Cu^II complexes with thiosemicarbazone methyl pyruvate

M. Radanovic, M. Rodic, V. Miškov-Pajic, L. Vojinovic-Ješic, S. Beloševic and V. Leovac

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Synthesis, spectroscopic properties, crystal structure, antimicrobial properties and molecular docking studies of the complex (1), 3(C₃₆H₂₄MnN₆)·6(PF₆)·0.5H₂O

H. El Hamdani, M. El Hamdani and C. Duhayon

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Modular structures of layered uranyl minerals and synthetic compounds

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Inverse crystal structure behaviour of Ca₃Al₄ZnO₁₀ at high pressure and high temperature

C. Hejny, V. Kahlenberg and H. Krüger

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Synthesis and crystal structure of new alkali chalcogenido manganates/indates

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Structural ordering in the pyrite-related phases PtSnS, PtSnSe and PtSnTe

F. Laufek and A. Vymazalová

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Pseudo-symmetry and order–disorder transitions in metal hydrides

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A new polymorph of trisodium hexachlororhodate

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Rare earth pnictide chalcogenides REBiTe and RESbS (RE = La–Nd): structure determination by combination of transmission electron microscopy and microfocused synchrotron radiation

T. Lindemann, J. P. Wright and C. Benndorf

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Doped single-crystal TiO₂ series products by molten salt method used as photocatalytic materials

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New cubic borate Yb₃[BO₃](OH)₆·2.1H₂O with 'antizeolite' framework and isolated BO₃-triangles in cavities

A. Topnikova, T. Eremina, E. Belokoneva, O. Dimitrova and A. Volkov

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Evidence of anatase intergrowths formed during slow cooling of reduced ilmenite

A. D'Angelo and N. Webster

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Insight into the crystallization and structural features of caesium-bearing chain-type borophosphates

L. Shvanskaya, O. Yakubovich and P. Krikunova

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Crystal chemistry of struvite and its derivatives

G. Kiriukhina and O. Yakubovich

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Layer charge influence on the hydration properties of synthetic Na-saturated smectites

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Crystal structure and biological activities of a new proton-transfer material

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

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Hexagonal barium titanate stabilized as ultra-thin film on Pt(111): an X-ray diffraction and electron energy-loss spectroscopy study

H. Meyerheim, K. Mohseni, S. Förster, E. M. Zollner, F. Schumann, R. Felici, W. Hergert and W. Widdra

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The crystal structures of natural barium beryllophosphates

F. Hatert, F. Dal Bo and Y. Bruni

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The crystal structure of koninckite

Y. Bruni, F. Hatert, S. Puccio and M. Blondieau

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Crystal structure of CaBaFe₄O₇

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Preparation, spectral, structural, thermal and anticancer molecular docking studies of bis(theophyllinato)tetraaquocobalt(II) complex

H. El Hamdani, M. El Amane and C. Duhayon

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Stereochemistry of Tl^I in inorganic oxysalts

M. Markovski and O. Siidra

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Calcium oxalate crystallization for a non-conventional CO₂ storage method

L. Pastero, N. Curetti, M. A. Ortenzi, M. Schiavoni, E. Destefanis and A. Pavese

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Crystal structures of transition metal halide complexes with cyanopyridine ligands: single chains, double chains and networks

M. Heine, L. Fink and M. U. Schmidt

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An occurrence of the acentric distortion due to Ag⁺/Bi³⁺ ordering in the AgBi₂B₅O₁₁ borate

S. Volkov, R. Bubnova, M. Krzhizhanovskaya, D. Charkin, S. Stefanovich and A. Povolotskiy

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Does the iota-alumina phase exist?

S. Lenz, H. Schneider and R. X. Fischer

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Multi-scale characterization of the cationic disorder in the novel borate Sr₆Tb_0.94Fe_1.06(BO₃)₆

S. Péchev, M. Velázquez, M. Duttine, A. Wattiaux, C. Labrugère, P. Veber, S. Buffière and D. Denux

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Reactivity of heavy noble gases under high pressure

C. Sanloup, C. Crepisson, C. Leroy, M. Blanchard, H. Bureau and L. Cormier

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High-pressure synthesis and properties of iron oxides

S. Ovsyannikov, M. Bykov, E. Bykova, K. Glazyrin, R. Manna, A. Tsirlin, V. Cerantola, I. Kupenko, A. Kurnosov, I. Kantor, A. Pakhomova, I. Chuvashova, A. Chumakov, R. Rüffer, C. McCammon and L. Dubrovinsky

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The true structural relationship between zircon and scheelite structure types, and a new polymorph of zircon

R. J. Angel, C. Stangarone, N. Waeselmann, B. Mihailova, M. Prencipe and M. Alvaro

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Structural behaviour of the sII clathrasil chibaite at low temperatures and high pressures

K. Scheidl, H. Effenberger, T. Yago, K. Momma and R. Miletich

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Crystallisation studies of biodiesel and methyl stearate under extreme conditions

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Reducing the background of ultra-low-temperature X-ray diffraction data

C. McMonagle and M. Probert

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Xpress: latest results from the new dedicated high-pressure diffraction beamline at Elettra

J. Boby, F. Alabarse, P. Lotti, M. Merlini, D. D. Sarma and A. Lausi

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Pressure-induced spin transitions in garnets

A. Friedrich, M. Koch-Müller, I. Efthimiopoulos, W. Morgenroth, J. Cott-Garcia and R. M. M. Wentzcovitch

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Experimental charge-density distribution in grossular under high pressure – a feasibility study

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

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Ab initio simulation and X-ray diffraction measurements of deviatoric stress in mineral inclusions

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

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Structure, crystal chemistry and compressibility of iron-rich silicate perovskite at pressures up to 95 GPa

I. Koemets, Z. Liu, B. Wang, E. Koemets, C. McCammon, T. Katsura, L. Dubrovinsky, M. Hanfland and A. Chumakov

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Towards one-pot green synthesis of nanoporous carbon nitrides

K. Dziubek, S. Fanetti, M. Nobrega, M. Citroni, A. Sella, P. McMillan, M. Hanfland and R. Bini

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The microscopic origin of axial negative thermal expansion and negative linear compressibility in alpha- and beta-PbAlBO₄

M. Gogolin, M. M. Murshed, M. Ende, T. Kremlicka, R. Miletich and T. M. Gesing

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New insights on the high-pressure behaviour of the GeSe_xTe_1−x solid solution

M. Herrmann, K. Friese, A. Eich, M. Ait Haddouch, M. Kuepers, R. Stoffel, R. Dronskowski, K. Glazyrin and A. Grzechnik

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Squeezing the most data out of your high-pressure experiment

J. Graf, T. Stürzer, H. Ott, P. Dera, M. Ruf, P. Radcliffe and C. Michaelsen

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Synthesis, crystal structures and thermal expansion of novel lutetium barium borates

Y. Biryukov, R. Bubnova and S. Filatov

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Antiferroelectric Pnma phase: the missing element to understand morphotropic phase boundary lead-free Na_1/2Bi_1/2TiO₃-based piezoceramics

M. Hinterstein, J. Haines, T. Hansen, P. Hermet and J. Rouquette

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High-pressure X-ray imaging and diffraction on the Psiché beamline: recent results and developments using large-volume presses

J.-P. Itié, J.-P. Deslandes, N. Guignot and A. King

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The influence of [2+2] photodimerization and high pressure on the structural transformations in crystals

T. Galica and I. Turowska-Tyrk

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In situ single-crystal X-ray diffraction studies of proton-transfer behaviour under an applied electric field on I19, Diamond Light Source

L. Saunders, M. Warren, H. Yeung, A. Simonov, C. Coates and D. Allan

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Oxides under extreme conditions: pushing the limits of neutron diffraction

M. Capone, C. Ridley, N. Funnell, J. Loveday, M. Guthrie and C. Bull

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Thermal expansion of alluaudite group minerals (nickenichite and calciojohillerite)

A. Shablinskii, S. Filatov and L. Vergasova

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Thermal expansion of alkaline-earth borates

R. Bubnova, V. Yukhno, M. Krzhizhanovskaya and S. Filatov

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Polymorphism in sesquioxides of late Group 15: work under pressure

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In situ methods for the analysis of functional materials

C. Weidenthaler

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Impact of intense electric fields on the structure of centrosymmetric relaxor ferroelectric Sr_0.85Pr_0.15TiO₃

S. Checchia, R. Cabassi, M. Allieta, M. Coduri, C. Giacobbe and M. Scavini

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Structural control of thermomechanical properties of monoclinic rare earth calcium oxoborates

M. Münchhalfen, J. Schreuer, C. Reuther, E. Mehner and H. Stöcker

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MEAD, salt and sunshine: cation distribution in CZTSe, CFTS and CZSiSe

D. Többens, G. Gurieva, S. Niedenzu, G. Schuck, I. Zizak and S. Schorr

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Short-range structure of Zr and Pd bulk metallic glasses prepared during the melting and cooling process

R. Frison, A. Dommann and A. Neels

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Pure gyrotropic ferroelastic phase transitions in the materials PbMXO₄ (M = Ba, Sr; X = Si, Ge): a new piezoelectric family

S. Prugovecki, G. Nenert, W. Zhang and S. Halasyamani

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Structure design of novel Ba_3−xSr_xTeO₆ double perovskites and the effect of temperature and composition on structure stability

F. El Bachraoui, Y. Tamraoui, S. Louhi, I. Saadoune, J. Alami, P. Lazor and B. Manoun

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Perovskite BaTiO₃ doped with pyrochlore bismuth zinc niobate – a new perovskite relaxor ferroelectric BZN-BT

P. Thomas, J. Marshall and D. Walker

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Environmental effect on titanium alloy Ti6242S in air between 500 and 700°C

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Forbidden/non-forbidden Bragg reflections study under phase transitions and external influences

E. Ovchinnikova, V. Dmitrienko, M. Zchornak, A. Oreshko and K. Kozlovskaya

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Crystal structure and dehydration behaviour of Ag⁺-exchanged levyne

G. Cametti, A. Scheinost and S. Churakov

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Lattice constants prediction and thermochemistry of hexahalometallate A₂MX₆

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Investigation of physical properties of equiatomic silver–rare earth compounds Ag–Re (Re = Nd, Ce, Gd) from first-principles calculations

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LiTaO₃ defect structures by means of forbidden reflections

M. Nentwich, T. Weigel, M. Zschornak, C. Richter, T. Köhler, E. Mehner, D. Novikov and D. C. Meyer

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Moringa oleifera waste as dopants for S,N,C-TiO₂ photocatalyst development

M. Y. Agbahoungbata and A. Linden

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Morphological analysis of the migration-induced field-stabilized polar phase in SrTiO₃ with scanning X-ray diffraction microscopy

T. Weigel, C. Richter, M. Nentwich, E. Mehner, M. Zschornak and D. C. Meyer

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How different do diffraction patterns of the same substance have to be to indicate polymorphism?

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Synthesis and structural characterization of new salts containing 2-amino-3-methylpyridinium cations

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Nanostructured flexible MOFS and related composite materials

M. Giménez Marqués, I. Gómez Muñoz, M. Morant Giner and A. Forment Aliaga

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Dynamic compression of materials at pressures of Earth's interior using the dDAC

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High-pressure polymorphs of organic compounds with interactions involving nitrogen atoms

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Crystal structure compression and pressure-induced polymerization of arene-perfluoroarene co-crystals leading to columnar hydrofluorocarbons

A. Friedrich, I. E. Collings, K. Dziubek, S. Fanetti, K. Radacki, J. Ruiz-Fuertes, J. Pellicer-Porres, M. Hanfland, D. Sieh, R. Bini, S. J. Clark and T. B. Marder

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Pressure-induced phase transition in CoSO₄·H₂O

M. Ende, M. Loitzenbauer, P. Matzinger, J. Meusburger, D. Talla, R. Miletich and M. Wildner

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Pressure-induced polymerization and electrical conductivity of a polyiodide

P. Macchi, T. Poreba, M. Ernst and N. Casati

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Symmetry lowering in natrochalcite NaCu₂(H₃O₂)(SO₄)₂ under pressure

M. Ende, G. Giester, M. Kurz and R. Miletich

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Structure–magnetic property correlations in metal–formate frameworks at high pressure

I. Collings, R. S. Manna, A. A. Tsirlin, M. Bykov, E. Bykova, M. Hanfland, P. Gegenwart, S. van Smaalen, L. Dubrovinsky and N. Dubrovinskaia

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Pressure-induced modification of molecular aggregation in crystals of benzocaine

E. Patyk-Kazmierczak, M. Kazmierczak and A. Katrusiak

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Effect of pressure on slit channels in hydrate of sodium salt of guanine: a link to nucleobase intermolecular interactions

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

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Ex situ study of the pressure-induced decomposition of iron nitride Fe₄N

M. H. Wetzel, T. Rabending, M. R. Schwarz and A. Leineweber

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Phase transformations of (RS)-2-chloromandelic acid in the solid state: from racemic compound to conglomerate under mechanical force

J. Liu, G. Liu and Y. Geerts

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Phase transitions of copper(I) iodide compounds under high pressure

J. Gonzalez-Platas, A. Aguirrechu-Comeron, U. R. Rodriguez-Mendoza, V. Lavin della Ventura, J. Conesa-Egea and P. Amo-Ochoa

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Electrochemical energy storage beyond lithium

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

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Defects, disorder and electrochemistry in phosphate-based metal-ion battery cathodes

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Crystal growth and structural and electrochemical properties of garnet-type lithium-ion conducting oxides

K. Kataoka and J. Akimoto

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Structural insights into methanation catalysts from MOF precursors via PDF

N. Prinz, L. Schwensow, W. Kleist and M. Zobel

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Increase your energy with XRD

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Prussian Blue analogues as cathode material in low-cost aqueous batteries

S. Kjeldgaard, L. Najbjerg Skov, B. B. Iversen and A. Bentien

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Tailored exsolution of metal nanoparticles: structural and chemical characterisation of doped perovskites by XPS and XRD

J. Raschhofer, L. Lindenthal, J. Popovic, T. Ruh, R. Rameshan, A. Nenning, A. Opitz and C. Rameshan

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Phase evolution during perovskite formation – insight from PDF analysis

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Ab initio study of oxygen adsorption on PdZn(111) surface

Y. Otani, K. Yamaguchi and K. Nozawa

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Combination of EXAFS and XRD for studies of the orthorhombic–tetragonal phase transformation in MAPbI_3−xCl_x perovskites

G. Schuck, D. M. Többens, F. Lehmann and S. Schorr

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Synthesis and crystal characterization of a new layered acidic diphosphate metallate

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

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First-principles study of oxygen adsorption structure on Ni₃Al(210) surface

K. Yamaguchi and K. Nozawa

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Structure and thermoelectric characterization of lithium-substituted bismuth palladium oxide

H. H. Nguyen, J.-E. Hoffmann, K. Habicht and K. Fritsch

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Determination of host and dopant ion distribution in Mg₂Si_1−xSn_x thermoelectric materials by electron channelling

A. Delimitis, V. Hansen, E. Symeou, T. Kyratsi, M. W. Minde and J. Taftø

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Structural modification of perovskites by tailored exsolution for enhanced catalytic activity

R. Rameshan, C. Rameshan, T. Ruh, A. Nenning and A. Opitz

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Band-gap depth profile of Cu(In_1−xGa_x)Se₂ absorbing layer in thin-film solar cell by glancing-incidence X-ray diffraction

Y.-I. Kim and K.-B. Kim

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In situ carbonation of SrO at 298 K and controlled humidity for thermochemical energy storage

G. Gravogl, C. Lengauer, C. Knoll, D. Müller, P. Weinberger and R. Miletich

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Local structure of glass-ceramic sodium sulfidic solid-state electrolytes

C. Fritsch, D. Stepien, A.-L. Hansen, S. Indris, M. Knapp and H. Ehrenberg

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New method for electromechanical loss evaluation of the electrostrictive energy efficiency: experiments and modelling

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Thermochromic lead-free halide double perovskites

W. Ning and F. Gao

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Influence of Fe doping on the crystal structure, electronic structure and supercapacitance performance of birnessite with high areal mass loading

H. Liu, L. Liao, W. Gu, G. Lv and L. Mei

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The influences of Mg intercalation on the structure and supercapacitive behaviours of MoS₂

L. Liao, H. Liu, B. Chen, G. Lv and L. Mei

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The surface phase diagram of La_0.8Sr_0.2MnO₃ in STM

M. Riva, G. Franceschi, M. Schmid and U. Diebold

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Combination of data mining and DFT modelling of Ag⁺ conductivity in S(Se)-containing inorganic compounds

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Orbital molecules in oxides

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Torque magnetometry, a tool for magnetic crystallography in thin films of frustrated magnets

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Crystal growth investigations of lithium iridate, Li₂IrO₃, and lithium ruthenates, Li₂RuO₃ and Li₃RuO₄

L. Kerkhoff and P. Becker

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Crystal structure and isotope effect in quantum liquid H₃LiIr₂O₆

A. Gibbs, T. Takayama and H. Takagi

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Structure and magnetic phases in the Cs₂CuCl_4−xBr_x mixed system

N. van Well, C. Eisele, S. Ramakrishnan, T. Shang, M. Medarde, A. Cervellino, M. Skoulatos, R. Georgii, B. Pedersen and S. van Smaalen

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High-pressure synthesis, crystal structure and magnetic properties of Ba₃CuOs₂O₉

J. Chen, H. L. Feng, Y. Matsushita, A. A. Belik, T. Yoshihiro, Y. Katsuya, M. Tanaka, M.-R. Li, H. Liang, L. Zheng and K. Yamaura

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Self-assembly of octanuclear complexes containing tetra- and pentacoordinate Co^II centres

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Magnetism in double perovskite Ba₂CrMoO₆

B. Bouadjemi, M. Matougui, M. Houari, S. Bentata, T. Lantri and S. Haid

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Combined analysis of structure and strain in engineering materials by neutron and synchrotron X-ray diffraction, and electron microscopy

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X-ray characterization of morphology and structure of materials at multiple length scales

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Characterization of aperiodic Bi-based layered oxide thin films by TEM multiscale approaches

P. Boullay, L. Li, P. Lu, J. Jian, O. Pérez and H. Wang

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Orientional disorder in monomethyl-quinacridone investigated by Rietveld refinement, pair distribution function analysis and lattice-energy minimisations

M. U. Schmidt, C. Schlesinger and S. M. Hammer

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Small-angle scattering study for developing alkaline durable imidazolium-based grafted anion exchange membranes for Pt-free fuel cells

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Discovery of complex metal oxide materials by rapid phase identification and structure determination

J. Li and J. Sun

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Synthesis and structure determination of SCM-15: a 3D large-pore zeolite with interconnected straight 12×12×10-ring channels

Yi Luo, S. Smeets, Z. Wang, J. Sun and W. Yang

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Raman and surface analysis studies of (CuGaSe₂)_0.8(CuAlSe₂)_0.2 single crystals

S. Rywkin, B. Korzun, J. Adam and T.-D. Li

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Universal algorithm for prediction of new cleavage planes in single crystals

U. Vaknin, D. Sherman and S. Gorfman

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Powder XRD structure determination of nanostructured, disordered MoS₂-ethylenediammonium layered compound and molecular modelling of its deprotonation reactions

A. Goloveshkin, I. Ushakov, A. Korlyukov, N. Lenenko and A. Golub

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Effect of the side-chain on the topology of coordination polymers of copper(II) with amino acids

K. Smokrovic, I. Đilovic and D. Matkovic-Calogovic

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Possible quantum crystallography solutions for N-representable one-electron reduced-density matrices reconstruction

J.-M. Gillet, S. Gueddida, B. de Bruyne, Z. Yan, I. Kibalin, M. Souhassou, N. Claiser, C. Lecomte, P. Cortona and B. Gillon

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Electron configuration and electronegativity of the atoms under compression

M. Rahm, R. Cammi, N. W. Ashcroft and R. Hoffmann

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Interactions between stereochemically active lone pairs in MnSb₂O₄

K. Tolborg, C. Gatti and B. B. Iversen

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Quantum crystallography for macromolecules: the HAR-ELMO method

L. Malaspina, E. Wieduwilt, S. Grabowsky and A. Genoni

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Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the perovskite

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Structural investigations on bridging stibinidene complexes with Cu Kβ radiation: a comparison

L. Rummel, M. Bodensteiner, G. Balázs and M. Scheer

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Electron densities of molecular crystals from powder X-ray diffraction

B. Svane and B. B. Iversen

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Accurate experimental charge-density data: tips and tricks for data collection and processing

H. Ott, M. Ruf, J. Kaercher and M. Adam

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Non-spherical form factors and crystallographic refinement

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'Pancake' bonding – a charge-density perspective

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Elucidating the mechanisms of single-molecule magnets using diffraction methods

J. Overgaard, E. Damgaard-Møller and E. Andreasen Klahn

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Electron densities of two nonapetides from invariom application

P. Luger and B. Dittrich

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The role of electrostatic interactions in IFIT proteins complexed with RNA with different 5′ end predicted by the UBDB+EPMM method

U. Budniak and P. Dominiak

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Using crystal structure, an improved electrochemical method and computational DFT studies to understand the medicinal properties of Celastraceae species of plants

F. Caruso, S. Belli, M. Singh, M. Berinato, H. Chavez and M. Rossi

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3D visualization and printing of molecular surfaces

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Evaluation of covalent bond density in molecular crystals using simplified virtual scattering centres

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Phase transitional behaviour and charge-density study of the drug methimazole

R. R. Fayzullin, D. V. Zakharychev, A. F. Saifina, S. A. Shteingolts and O. A. Lodochnikova

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Assembly, crystal structures and (non)linear optical properties of multicomponent materials containing sulfonamides

J. Wojnarska, M. Gryl, T. Seidler and K. Stadnicka

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Charge-density analysis of a series of 4-methylthiostilbene derivatives

M. Kubicki, T. Stefanski, A. Korzanski and Z. Dutkiewicz

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Insights into the origin of magnetic anisotropy in linear iron complexes from the experimental electron density

M. K. Thomsen, A. Nyvang, J. P. S. Walsh, P. C. Bunting, J. R. Long, F. Neese, M. Atanasov, A. Genoni and J. Overgaard

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Quinoid dianion forming a lone-pair π-hole contact

V. Vukovic, C. Jelsch, E. Wenger and K. Molcanov

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Understanding of chromic phenomena: the examples of violuric acid–amino acid based salts and co-crystals

A. Rydz, M. Gryl, A. Krawczuk and K. Stadnicka

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Polymorphism and the role of F⋯F interactions in crystal packing of fluorinated tosylates

A. Korlyukov, D. Arkhipov and A. Volodin

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Chemical versus conformational entropies at the incommensurate and lock-in phase transitions of morpholinium tetrafluoroborate

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Evidencing of charge density wave instabilities in even members of the monophosphate tungsten bronzes family

E. Duverger-Nédellec, K. Kolincio, L. Hervé, A. Pautrat and O. Pérez

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Multidimensional aperiodic structures from BGU

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The 1D modulated structure of the mixed-valent chain sulfido ferrate K_7.09[FeS₂]₄

C. Röhr, P. Stüble and M. Schwarz

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New tools in JANA2006/JANA2020 to study and characterize π–π stacking of incommensurate modulated structures: α- and β-Mn(dmp)Cl₂

M. Poupon, M. Dušek, V. Petrícek and Y. Abbasi Tyula

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Correction for phonons, phasons and multiple scattering in quasicrystals

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The real-space refinement of the icosahedral quasicrystal

I. Buganski, J. Wolny and H. Takakura

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From a single slit to periodic, modulated and quasiperiodic crystals – a new approach to the diffraction analysis of aperiodic systems

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Will PdPb confirm the prediction that its structure is modulated?

L. Folkers and S. Lidin

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Crystal structure of incommensurately modulated β-NaBrF₄

S. Ivlev, V. Petrícek, M. Conrad, A. Karttunen and F. Kraus

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On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace

T. Rekis, A. Schönleber and S. van Smaalen

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Modulated structure in Ni₂MnGa_0.95In_0.05 shape-memory alloy

P. Cejpek, P. Doležal and P. Opletal

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Novel approach to structure determination of complex protein system Hyp-1/ANS

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

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Incommensurately modulated structures in the series RETe_2−δ

H. Poddig and T. Doert

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A symmetry motivated approach for enumerating magnetoelectric couplings in perovskites

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Spiral spin-liquid, multi-step order and the emergence of a vortex-like state in MnSc₂S₄

O. Zaharko, S. Gao, G. Kaur, D. Rosales, F. Go'mez, D. Cabra and V. Tsurkan

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High symmetry dictates a vortex magnetic structure for the mysterious hidden order in URu₂Si₂

V. E. Dmitrienko and V. A. Chizhikov

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Magnetic inversion symmetry breaking and spin reorientation in Tb₂MnNiO₆: a polar strong ferromagnet

J. L. Garcia-Muñoz, J. Blasco, X. Zhang, A. Romaguera and O. Fabelo

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Superspace magnetic structure and topological charges in Weyl semimetal CeAlGe

P. Puphal, V. Pomjakushin, D. Gawryluk, L. Keller, E. Pomjakushina and J. S. White

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Structural disorder and magnetic correlations driven by oxygen doping in Nd₂NiO_4.11

S. R. Maity, M. Ceretti, L. Keller, J. Schefer, T. Shang, E. Pomjakushina, M. Meven, D. Sheptyakov, A. Cervellino and W. Paulus

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Oxygen order correlation to the incommensurately modulated magnetic stripes and their interaction in 214-type Pr_2−xSr_xNiO_4+δ

A. Maity, R. Dutta, A. Masicano, M. Ceretti, A. Bossak and W. Paulus

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Revisiting the magnetic structure of R_1/3Sr_2/3FeO₃ (R = La, Pr, Nd) by neutron powder and single-crystal diffraction combined with spherical polarimetry

F. Li, V. Pomjakushin, R. Sibille, B. Rössli and E. Pomjakushina

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MagStReX: magnetic structures through resonant X-ray scattering

P. J. Bereciartua, S. Francoual, J. R. L. Mardegan, J. Sears, J. Rodríguez-Carvajal and F.-E. Picca

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Understanding and tuning magnetism of mesoscopic hollow oxide sphere by surface engineering

P.-K. Hsu, H.-J. Chen, E. N. Tseng, P. Sasniati, S.-Y. Chen and A. Gloter

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Probing the magnetic ground states of rare earth compounds by single-crystal neutron diffraction

M. Henriques, B. Ouladdiaf, D. Gorbunov and A. Andreev

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Magnetic textures in non-magnetic systems

E. Wolpert and A. Goodwin

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Structure determination of nano-precipitates in metallic alloys using electron crystallography methods

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Electron crystallography is a powerful and feasible extension to every X-ray facility

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How can we directly see the molecule array in a 3D protein crystal under TEM?

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Serial protein crystallography in an S/TEM

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

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Using ARCIMBOLDO's fragment-based MR for solving microED data from macromolecular structures

C. L. Millán Nebot, R. Borges, L. Richards, J. Miao, J. Rodríguez and I. Usón

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Electron crystallography for studying MOF-intercalated guests

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Data processing of 3D precession electron diffraction data

L. Palatinus and P. Brázda

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Automated electron diffraction: 3D structure determination with sub-ångström resolution

M. Roslova, S. Smeets, B. Wang, T. Thersleff, H. Hu and X. Zou

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Dedicated electron source for serial electron crystallography

P. Hogan-Lamarre, N. Khazai, R. Bücker, G. Kassier and R. J. D. Miller

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Continuous rotational electron diffraction method for structure determination of small organic molecules

M. Ge, Z. Huang and X. Zou

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Low-dose electron diffraction tomography (LD-EDT) solves the structure of a new (Na_2/3Mn_1/3)₂Mn₃Ge₃O₁₂ phase synthesized at high pressure and high temperature

S. Kodjikian, H. Klein, T. Mangin, C. Darie, M. Legendre, L. Ding, C. V. Colin, C. Goujon and P. Bordet

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Dynamic structure refinement from data obtained with a dose of less than 1 e Å−2

H. Klein and S. Kodjikian

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Refinement of organic crystal structure with multipolar electron scattering factors

B. Gruza, M. Chodkiewicz, J. Krzeszczakowska and P. Dominiak

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Structure of a novel R2-like ligand-binding oxidase revealed by electron diffraction

H. Xu, H. Lebrette, M. Clabbers, J. Zhao, J. Griese, X. Zou and M. Högbom

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MicroED, fast and furious

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Exploration of Bragg in-line electron holography as a possible tool for crystal structure determination

C. Cassidy, T. Latychevskaia and T. Shintake

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On the design of a dedicated electron diffractometer

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

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Some recent advances in the surface science of complex metallic alloys

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The power of analogy in physics: from Faraday waves through soft matter to complex metallic alloys

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Nucleation and growth of tenfold twins of NiZr during non-equilibrium solidification

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Theoretical study of single-element quasi-periodic thin films formed on Ag–In–Yb quasicrystal

K. Nozawa, K. Makoshi and Y. Ishii

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Three-dimensional local atomic configurations of decagonal AlNiCo quasicrystal studied by X-ray fluorescence holography

M. de Boissieu, J. R Stelhorn, S. Osokawa, K. Kimura, K. Hayashi, P. Gille, A. P. Tsai, M. Mihalkovic, N. Boudet, N. Blanc and G. Beutier

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Peculiarities of solid solutions with NaTl-type structure in Li–Zn–X (X = Al, Ga, In) systems

G. Dmytriv, V. Pavlyuk and H. Ehrenberg

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Chemical bonding and structural complexity in known intermetallic compounds o-Al₁₃Co₄ and Al_2.75Ir₂

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New Ca/Mg/Zn intermetallics of one intergrowth family

K. Köhler and C. Röhr

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Combining diffuse and inelastic scattering in the exploration of phase transitions

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Recent developments in the use of single-crystal diffuse scattering to study material properties

S. Rosenkranz, M. Krogstad and R. Osborn

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Understanding two-dimensional polymerisation using Bragg and diffuse X-ray scattering

T. Weber, G. Hofer, A. Simonov, M. Kröger and D. Schlüter

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Sub-mesoscale oxygen ordering in non-stoichiometric oxygen ion conductor Pr₂NiO_4+δ

W. Paulus, R. Dutta, A. Maity, A. Marsicano, M. Ceretti and A. Bosak

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Phase transitions in Zr-rich lead zirconate-titanate studied by single-crystal diffuse and inelastic X-ray scattering

D. Andronikova, I. Bronwald, A. Bosak, D. Chernyshov, A. Filimonov and S. Vakhrushev

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Structural and physical properties of a 2,2′;6′,2′′-terpyridine derivative in the solid state – phase-transition behaviour

Y.-A. Chen, C.-W. Yang, B.-H. Chen, Y.-C. Chuang, J.-J. Lee, Y.-S. Wen and I-J. Hsu

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New radiation-induced phase of MAPbI₃ – an unexpected surprise of synchrotron experiments

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Local order in Co and Mn Prussian Blue analogues, the 3D-ΔPDF analysis

A. Simonov, H. Boström and A. Goodwin

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Endohedral metallofullerene crystals: playing with disorders

F. Liu and A. A. Popov

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Correlation of high-resolution X-ray diffraction with mechanical experiments and finite-element analysis

A. Dommann, A. Neels and A. Schifferle

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The benefits of Cu Kβ radiation in elucidating the molecular structure of polypnictogen cations

C. Riesinger, L. Duetsch, M. Bodensteiner and M. Scheer

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Unique properties of geoinspired nanotubes as water nanocontainer

G. Monet, Z. Chai, E. Paineau, L.-M. Liu, G. Teobaldi, S. Rols and P. Launois

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Towards phase transition in cocrystals of allylamine with aliphatic alcohols

B. Nowosielska, M. Cyranski, R. Boese and L. Dobrzycki

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Challenges in measurement and interpretation of scattering from protein crystals

S. Meisburger, D. Case and N. Ando

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Beyond the average Bragg structure – dynamics, disorder and diffuse scattering

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A disordered superspace approach to understand highly structured diffuse scattering

E. M. Schmidt and R. B. Neder

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The secret life of MOF functional groups: should we trust random disorder?

S. Canossa, A. Gonzalez Nelson, D. Rega, M. van der Veen, H.-B. Bürgi, X. Pei and O. Yaghi

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Unravelling local correlations in heavily disordered ferroelectric Sr_xBa_1−xNb₂O₆

M. Pasciak, P. Ondrejkovic, R. Welberry, J. Kulda, M. Kopecky, J. Kub, E. Buixaderas and J. Hlinka

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Solving the disordered structure of β-Cu₂Se using the three-dimensional difference pair distribution function

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Local dipole formation in IV–VI semiconductors

K. Holm, N. Roth and B. B. Iversen

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Modelling of hydrogen atoms in crystallography – an overview

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Influence of a hydrogen bond on optical properties of materials

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Structure-specific restraints for least-squares refinement from tight binding quantum chemistry

B. Dittrich and P. Müller

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Hydrogen positions in small organic molecules determined by 3D electron diffraction

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Anisotropic hydrogen atoms in charge-density analysis

R. Herbst-Irmer, C. Köhler, J. Lübben, L. Krause, C. Hoffmann and D. Stalke

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KOALA – routine H-atom determinations by Laue neutron diffraction

A. Edwards and R. Piltz

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On precision and accuracy of X-ray and neutron diffraction results for single crystals of glycine

S. Sutula, M. Malinska, L. Canadillas-Delgado, O. Fabelo-Rosa and K. Wozniak

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Comparison of different strategies for modelling hydrogen atoms in charge-density analyses

C. Köhler, J. Lübben, L. Krause, C. Hoffmann, R. Herbst-Irmer and D. Stalke

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TAAM: a reliable and user-friendly tool for hydrogen-atom location using X-ray diffraction data

M. Chodkiewicz, K. Jha, B. Gruza and P. Dominiak

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Comparison of X-ray wavefunction refinement and multipole refinement based on the energetic analysis of the crystal structures of 2-hydroxo-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph)

M. Woinska, M. Wanat, P. Taciak, T. Pawinski, W. Minor and K. Wozniak

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