Acta Crystallographica Section A
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Volume 72| Part a1

ISSN: 2053-2733

August 2016 issue

Abstracts of the 30th European Crystallography Meeting

Basel, Switzerland, 28 August - 1 September 2016

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abstracts

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Crystallography and ribosomes, antibiotics resistance, parasites, the microbiome, environmental issues, origin of life and more

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Self-organization-driven supramolecular chemistry and adaptive chemistry

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Colloids in the spotlight - watching crystal-crystal transitions in real time and real space

P. Schurtenberger

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Exploring crystalline molecular materials at high pressure

F. P. A. Fabbiani

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Molecular recognition in chemical and biological systems: a multi-dimensional approach

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Emphasizing the difference between experimental and theoretical electron density in the solid state: new opportunities from anharmonic thermal motion to excited states

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The role of structure and biophysics in the discovery of allosteric kinase inhibitors: ABL001, a potent and specific inhibitor of BCR-ABL

S. W. Cowan-Jacob

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Organic crystal structure prediction – from fundamental research to industrial application

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Electron nanodiffraction for structural biology

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Driving forces of phase transitions in molecular materials

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Crystalline sponge method for absolute structure determination

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Mechanical properties of nanostructures in the light of synchrotron radiation

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Solving crystal structures with GSAS-II

R. B. Von Dreele

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Time-resolved femtosecond crystallography opens a new era in structure biology

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Transition metal oxides: from structural complexity and topotactic oxygen diffusion pathways to energy applications

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Colour X-ray tomography

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Self-assembly of nanoparticles through hydrophobic interactions

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New methods for structural investigations of nanocrystalline and amorphous organic compounds

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Disentangling structural heterogeneity in highly disordered biomolecular complexes

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Enzyme dynamics visualized by SAXS

D. Albesa-Jové and M. E. Guerin

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From size exclusion to HIS-tags: increasing sample purity for BioSAXS

M. E. Brennich, S. Hutin, K. Weinhäupl, P. Schanda, B. Maillot, P. Pernot and A. Round

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High-throughput and time-resolved BioSAXS at the P12 beamline of EMBL Hamburg

C. E. Blanchet, A. Spilotros, F. D. C. Wieland, M. A. Schroer, C. M. Jeffries, M. A. Graewert, D. Franke, N. Hajizadeh, S. Fiedler and D. I. Svergun

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Structural insight into host cell surface retention of a 1.5 MDa bacterial ice-binding adhesin

S. Guo, L. Olijve, D. Langelaan, S. Phippen, R. Campbell, S. Smith, I. Voets and P. Davies

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Enabling time-resolved structural studies of biological macromolecules

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Structure determination of a membrane protein with data collected from micro-crystals in lipidic cubic phase at room temperature in low-background CrystalDirect crystallization plates

T. R. Schneider, G. Bourenkov, M. Martinez-Molledo, I. Karpics, E. M. Quistgaard, G. Hoffmann, F. Cipriani, J. Marquez, R. Meijers and C. Loew

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Lipidic cubic phase injection for serial X-ray crystallography

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Macromolecular crystallography at SwissFEL

I. Martiel, M. Wang, E. Panepucci, C. Pradervand, J. Standfuss, C. J. Milne, G. Ingold, B. Pedrini and R. Abela

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The newPin project: towards a new sample holder standard for cryogenic macromolecular X-ray crystallography

G. Papp, C. Rossi, C. Sorez, F. Felisaz, H. Belrhali, M. Bowler and F. Cipriani

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MX data analysis developments at Diamond Light Source

G. Evans, M. Vollmar, G. Winter, D. Waterman, J. Parkhurst, R. Gildea, P. Aller, J. Foadi and A. Ashton

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Hidden treasure in serial femtosecond diffraction

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Processing XFEL still shots and merging multi-crystal data

N. K. Sauter, I. D. Young and A. S. Brewster

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Data sets merging in serial crystallography

R. S. Warshamanage, V. Olieric, C.-Y. Huang, M. Caffrey, K. Diederichs and M. Wang

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Experimental phasing with serial crystallography at XFEL and synchrotron radiation

K. Yamashita, K. Hasegawa, D. Pan, T. Murai, K. Hirata, Go Ueno, T. Nakatsu, H. Ago, T. Kumasaka and M. Yamamoto

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Refinement without a model

J. Agirre and K. Cowtan

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New bulk-solvent model improves model-to-data fit and facilitates map interpretation

P. V. Afonine and P. D. Adams

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Fragon - rapid fragment-based molecular replacement

H. T. Jenkins and A. A. Antson

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BORGES_MATRIX: a tool to generate models for ab initio phasing and for structure interpretation

M. D. Sammito, C. L. Millán-Nebot, R. J. Borges, G. M. Sheldrick and I. Usón

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Substructure determination from SAD data using phase retrieval techniques

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Structural elucidation of ligand binding sites in family B GPCRs and their application in drug discovery

A. Jazayeri, A. Doré, D. Lamb, H. Krishnamurthy, S. Southall, A. Baig, A. Bortolato, M. Koglin, N. Robertson, J. Errey, S. Andrews, A. Brown, R. Cooke, M. Weir and F. Marshall

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Crystal structures of the human doublecortin C-terminal and N-terminal domains in complex with specific antibodies

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Combining 'dry' co-crystallization with in situ diffraction to facilitate ligand screening by X-ray crystallography

G. Labesse, M. Gelin, V. Delfosse, F. Allemand, F. Hoh, Y. Sallaz-Damaz, M. Pirocchi, W. Bourguet, J.-L. Ferrer and J.-F. Guichou

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Crystal structure of HDAC6: insights into molecular assembly, selective inhibition and microtubule deacetylation

H. Gut, Y. Miyake, J. J. Keusch, L. Wang, M. Saito, D. Hess, X. Wang, B. J. Melancon, P. Helquist and P. Matthias

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Probing nucleotide-induced conformational changes and interaction studies of the GTPase EngA

C. S. Tomé, A.-E. Foucher, A. Boumendjel, E. Neumann, J.-M. Jault and D. Housset

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Fuzzy sarcomeric Z-disk complex: α-actinin-FATZ

K. Djinovic-Carugo, A. Sponga, A. R. Chamorro, E. de Ribeiro, G. Mlynek, L. Geist, J. L. Arolas and R. Konrat

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Macromolecular machines in genome maintenance

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The architecture of fully reducing polyketide synthases

D. A. Herbst, R. P. Jakob, F. Zähringer and T. Maier

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Crystal structure of the 239 kDa nuclear export complex CRM1 - RanGTP - Snurportin1 - Nup214 - MBP

R. Ficner, T. Monecke, S. A. Port, M. S. Weiß, R. H. Kehlenbach and A. Dickmanns

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Cooperative motion analysis of group II chaperonins at single molecule level using nanocrystal and time-resolved diffraction measurement

H. Sekiguchi, Y. Y. Yamamoto, M. Yohda and Y. C. Sasaki

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Structures of lytic polysaccharide monooxygenases and their interaction with polysaccharide substrates

L. Lo Leggio, K. E. H. Frandsen and J.-C.N. Poulsen

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Membrane enzymes: the structural basis of phosphatidylinositol mannosides biosynthesis in mycobacteria

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Structural studies of medically-interesting protease inhibitors and lectins that belong to the β-trefoil family

A. Wlodawer, J. Lubkowski, A. Gustchina, D. Zhou, M. Jakob, B. R. O'Keefe, R. da Silva Ferreira, Y. A. Lobo, D. Hansen and M. L. V. Oliva

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Structure-function characterization reveals catalytic diversity in the galactose oxidase family

S. Urresti, D. T. Yin, M. Lafond, E. M. Johnston, F. Derikvand, L. Ciano, J.-G. Berrin, B. Henrissat, P. H. Walton, H. Brumer and G. J. Davies

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Structure of the factor H-sialic acid complex links sialic acid recognition to atypical hemolytic uremic syndrome and reveals a novel conformation of the GM1 glycan

B. Blaum, M. Frank and T. Stehle

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Gating MscS: structural basis of mechanosensation and the role of lipids in ion channel regulation

C. Pliotas, A. C. Dahl, T. Rasmussen, K. R. Mahendran, T. K. Smith, P. Marius, J. Gault, A. Rasmussen, C. V. Robinson, H. Bayley, M. S. Sansom, I. R. Booth and J. H. Naismith

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The structure and function of calcium activated lipid scramblases and ion channels of the TMEM16 family

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Crystal structure of mitochondrial respiratory complex I

C. Wirth, V. Zickermann, K. Kmita, U. Brandt and C. Hunte

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Architecture and regulation of a redox-driven Na⁺-pump from the pathogen Vibrio cholerae

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Molecular basis of secondary multidrug transport by X-ray crystallography

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Single-crystal serial crystallography to capture redox enzyme catalysis and dynamics

M. Hough, D. Kekilli, S. Horrell, F. S. N. Dworkowski, R. L. Owen, S. V. Antonyuk, R. R. Eady, S. Hasnain and R. W. Strange

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Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

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Changes in metal coordination are required to regulate activity of bacterial phosphodiesterases, implicated in c-di-GMP regulated biofilm dispersal

A. Hutchin, D. Bellini, S. Horrell, C. W. Phippen, Y. Cai, R. W. Strange, A. Wagner, J. S. Webb, M. A. Walsh and I. Tews

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pH Dependent conformational change of bound maltose observed in the crystal of β-amylase at room temperature

B. Mikami, Y. Kang, K. Mizutani and N. Takahashi

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Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography

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Nanoscale hydrogen bound network revealed by neutron scattering

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Molecular interactions in pharmaceutical compounds

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High resolution neutron and X-ray diffraction RT studies of an H-FABP – Oleic acid complex: study of the internal water cluster and the ligand binding by a transferred multipolar electron density distribution

A. Podjarny, E. I. Howard, B. Guillot, M. P. Blakeley, M. Haertlein, M. Moulin, A. Mitschler, A. Cousido-Siah, F. Fadel, W. Valsecchi, T. Tomizaki, T. Petrova and J. Claudot

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Targeting transthyretin amyloidosis: joint neutron and X-ray diffraction analysis of a pathogenic protein

A. W. Yee, M. Moulin, M. Blakeley, E. Mitchell, M. Haertlein, J. Cooper and T. Forsyth

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Bond formation, interactions and reactions in peri-substituted naphthalenes

J. D. Wallis, A. Wannebroucq, G. Saritemur, N. Mercadal, L. N. Miralles, M. B. Pitak and S. J. Coles

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How reliable are atomic models based on cryo-EM reconstructions? Improvements in model fitting and validation

P. Neumann, N. Fischer, H. Stark and R. Ficner

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Cholesteryl esters are a new class of ligands for lipid antigen presentation by CD1c proteins

I. Tews, S. Mansour, C. Cave-Ayland, M. Machelett, B. Sander, T. Elliott, C. Skylaris, J. Essex and S. Gadiola

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Structure of the full-length VEGFR-1 extracellular domain in complex with VEGF-A

S. Markovic-Mueller, E. Stuttfeld, M. Asthana, T. Weinert, S. Bliven, K. N. Goldie, K. Kisko, G. Capitani and K. Ballmer-Hofer

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Protein-ligand interaction energy for crystallographic model building and validation

D. Beshnova, J. Pereira and V. Lamzin

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DipSpace and DipCheck: a distance geometry-based description of protein main-chain conformation

J. Pereira and V. Lamzin

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The magnesium transporter A, a bacterial P-type ATPase dependent on cardiolipin and selectively sensitive to free magnesium in vitro

J. P. Morth, H. Perdreau-Dahl and S. Subramani

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New pipelines for automated high-throughput ligand screening

I. Cornaciu, M. Ytre-Arne, G. Hoffmann, V. Mariaule, P. Murphy, M. Bowler, D. Nurizzo, G. Leonard, B. Dalhus and J. A. Márquez

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DNA structure and dynamics – a combinational approach

J. P. Hall, S. P. Gurung, P. M. Keane, F. E. Poynton, D. J. Cardin, T. Sorensen, G. Winter, T. Gunnlaugsson, I. V. Sazanovich, M. Towrie, J. M. Kelly, S. J. Quinn, J. A. Brazier and C. J. Cardin

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Racemic DNA crystallography: advantages and applications

P. K. Mandal, G. W. Collie, S. C. Srivastava, B. Kauffmann and I. Huc

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An all-in-one lanthanide complex to overcome the two major bottlenecks in protein crystallography

S. Engilberge, L. Lassalle, S. Di Pietro, F. Riobé, O. Maury and E. Girard

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Bacterial resistance to silver: the role of SilE protein

V. Chabert, M. Hologne, O. Walker and K. M. Fromm

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Challenges at low resolution: crystal structure of the yeast VPS34 complex II

N. Soler, K. Rostislavleva, Y. Ohashi, L. Zhang, E. Pardon, J. E. Burke, G. R. Masson, C. Johnson, J. Steyaert, N. T. Ktistakis and R. L. Williams

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X-ray crystal structure of a chromatosome

C. A. Davey, Z. Adhireksan, Q. Bao and S. Padavattan

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Zinc dependent 3'-nucleases/nucleotidases from plants, fungi and bacteria – varied roles and specificity

J. Dohnalek, T. Koval, L. H. Østergaard, P. Lipovova, J. Duskova, T. Skalova, M. Trundova, K. Fejfarova and J. Stransky

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Structure and dynamics of the polymyxin-resistance-associated response regulator PmrA in complex with the promoter DNA

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Learning from sea shells – bio-inspired approaches toward mesoscale architectures in functional spinel oxides

A. S. Schenk, S. Eiben, M. Goll, L. Reith, E. John, A. N. Kulak, F. C. Meldrum, C. Wege and S. Ludwigs

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Complex biomimetic self-assembly in simple inorganic precipitation systems

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Biomimetic formation of calcite in intermixed gelatin/agarose hydrogels: aggregate co-orientation and Mg content

X. Yin, F. Nindiyasari, E. Griesshaber, L. Fernández-Díaz, A. Ziegler and W. W. Schmahl

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Polar ordering of macromolecular chains in biomimetic composite materials and natural tissues

M. Sommer, M. Burgener, H. Aboulfadl and J. Hulliger

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BioMOFs: are we getting alternative carriers for improved drug storage and release?

S. Quaresma, V. André and T. Duarte

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Energy-dispersive white-beam diffraction: translating photon energy into the third dimension for one-shot texture analysis

H. C. Lichtenegger, H. Rennhofer, P. Tack, J. Garrevoet, D. Wermeille, P. Thompson, W. Bras, L. Vincze and T. A. Grünewald

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How crystallography can assist process mineralogy – two metallurgical examples

V. Kahlenberg, C. Hejny and J. P. R. deVilliers

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Crystal chemistry of layered Pb hydroxocarbonate minerals

O. I. Siidra, D. O. Zinyakhina, A. N. Zaitsev, R. Turner, M. Rumsey, I. V. Pekov, N. V. Chukanov, S. V. Krivovichev and E. Jonsson

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Phase diagrams of Ba₂M²⁺Te⁶⁺O₆: insight into the interplay between crystal structure and magnetic dimensionality

A. S. Gibbs, K. S. Knight, P. J. Saines, J. R. Hester and H. Takagi

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Crystal structure and polymorphism of NaSrVO₄: the first A^IB^IIX^VO₄ larnite related structure from X-ray powder data

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Ordering phenomena in minerals: the Verwey phase of natural magnetite

G. Perversi, J. C. Cumby, E. Pachoud, J. P. Wright and J. P. Attfield

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The large-volume press at ID06 of the ESRF for structure-properties research at extreme conditions

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New chemistry of hydrogen-rich systems uncovered with the help of extreme conditions

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New coordination chemistry and properties revealed by high pressure crystallography

A. J. Blake, J. P. Tidey, A. E. O'Connor, J. McMaster, M. Schröder and D. R. Allan

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Pressure-tuning of guest species and magnetic response in Mn- and Fe-based formate frameworks

S. C. McKellar, C. H. Woodall, M. R. Probert, G. A. Craig, K. V. Kamanev, M. Murrie, E. K. Brechin, S. A. Moggach and S. Parsons

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Structural basis for sensitivity to molecular oxygen of oxidases and fluorescent proteins investigated by high pressure crystallography

B. Lafumat, E. de Rosny, P. Van der Linden, P. Carpentier, A. Royant and G. Leonard

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Understanding the polymorphic phase transitions of linear amino acids using in situ characterisation

M. Smets, S. Brugman, E. van Eck, J. van den Ende, H. Meekes, E. Vlieg and H. Cuppen

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Structural studies of M-type ferrites used as template layers for the growth of oriented Y-type ferrites through chemical solution deposition method

R. Kuzel, J. Bursik, D. Pulmannova, R. Uhrecky and M. Dopita

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Pore shape determination in mesoporous ordered silica films

G. Popovski, R. Morak, P. Sharifi, H. Amenitsch and O. Paris

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Control of porosity through temperature and pressure

J. A. Gertenbach, S. A. Herbert, T. Jacobs, A. Janiak, T. Degen and L. J. Barbour

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Discovering new materials, minerals and phenomena with evolutionary algorithms

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Super-deep diamonds and their mineral inclusions: an overview

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Water-rock interactions in carbonaceous chondrites: a meso to nanoscale study of alteration processes in an anoxygenic environment

A. Elmaleh, B. Baptiste, S. C. Tarantino, B. Devouard, F. Bourdelle, F. Caste, K. Benzerara, H. Leroux, N. Menguy, M. Gérard and J. Wright

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Structures of meteoritic diamond nanocrystals

P. Nemeth, L. A. J. Garvie and P. R. Buseck

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Structural trend of alkaline carbonates under high pressure

P. N. Gavryushkin, A. Behtenova, Z. I. Popov, K. D. Litasov and A. Shatskiy

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Structure and dehydration mechanism of the proton conducting brownmillerite Ba₂In₂O₅

M. Karlsson, J. Bielecki, S. F. Parker, L. Börjesson, L. Mazzei and A. Perrichon

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In operando pair distribution function analysis and solid-state NMR studies of antimony anodes for sodium-ion batteries

P. K. Allan, J. M. Griffin, J. M. Stratford, A. Darwiche, O. J. Borkiewicz, K. M. Wiaderek, A. J. Morris, K. W. Chapman, P. J. Chupas and C. P. Grey

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Quasi-elastic neutron scattering studies on solid electrolytes for all-solid-state lithium batteries

D. Blanchard, J. S. G. Myrdal, D. Sveinbjornsson, P. NGene, P. de Jongh and T. Vegge

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Characterization of cation ordering, oxygen vacancy distribution and proton sites in hexagonal and cubic BaTi_1-xSc_xO_3-δ

P. F. Henry, N. Torino, H. S. M. Rahman, C. S. Knee, S. G. Eriksson, S. T. Norberg, T. S. Bjørheim, R. Haugsrud, S. Callear and R. Smith

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Lattice dynamics of the ionic superconductor Li₄C₆₀. Inelastic neutron scattering and powder averaged lattice dynamics (PALD) investigations

S. Rols, D. Pontiroli, M. Aramini, M. Gaboardi, C. Cavallari, M. Riccò, E. Suard, M. R. Johnson and D. Richard

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A structural perception about intrinsic point defects in kesterite type compound semiconductors

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Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

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TiO₂ nanocontainers and nanospheres as photocatalysts for CO₂ reduction and photoelectrochemical water splitting: structural modification

N. Hérault, V. Kaliginedi, P. Broekmann and K. M. Fromm

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The influence of mobile monovalent ions on structures and properties of multinary thermoelectric tellurides

O. Oeckler, P. Heitjans, S. Schwarzmüller, A. Düvel, L. Schmohl, M. Jakob, A. Kuhn, M. Nentwig and T. Schröder

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Lattice dynamics and elastic properties from thermal diffuse scattering

B. Wehinger, A. Bosak, D. Chernyshov, A. Mirone and M. Krisch

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Three-dimensional single-crystal diffuse scattering – measurement and interpretation

H.-B. Bürgi, R. Frison and T. Weber

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Guest-induced polymorphism and quenching of disorder in the Hofmann spin-crossover compound Fe(Pz)Pt(CN)₄ studied by in situ powder diffraction

C. Besnard, M. T. D. Pérez, A. Tissot and P. Schouwink

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Structural disorder in spinel-like nanoparticles probed by total scattering

A. Cervellino, R. Frison, L. Pagliari, M. Dapiaggi, N. Masciocchi and A. Guagliardi

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Local order in cadmium cyanide

A. Simonov, C. Coates and A. L. Goodwin

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Quasi-harmonic treatment of thermal effects on electron charge and momentum densities of solids from ab initio calculations

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Probability densities in different spaces: when multipolar-atom model is just not enough

J.-M. Gillet, Z. Yan, I. Kibalin, B. Voufack, N. Claiser, M. Deutsch, B. Gillon, C. Lecomte, P. Cortona, A. Genoni, Y. Sakurai, M. Itou, M. Itoh, M. Brancewicz, N. Tsuji, A. Gukasov, F. Porcher and M. Souhassou

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Electron density of a layered transition metal dichalcogenide

H. Kasai, K. Tolborg, M. Sist, V. R. Hathwar, M. O. Filsoe, S. Cenedese, K. Sugimoto, J. Overgaard, E. Nishibori and B. B. Iversen

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Experimental electron density of low-barrier hydrogen bonds in H₃Co(CN)6

K. Tolborg and B. B. Iversen

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Electrostatic potential of dynamic charge densities

C. B. Hübschle and S. van Smaalen

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Anagostic interactions under pressure: attractive or repulsive?

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Charge density studies of switchable molecular materials at extreme conditions: what, how and why?

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Copper-pyrazine magnetic polymers under high pressure

A. Lanza, R. Scatena, L. H. R. D. Santos, M. Kubus, K. W. Krämer, L. Keller, T. Fennell, B. Wehinger, A. Biffin, C. Rüegg, N. Casati and P. Macchi

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Hydrogen maleate salts: precise and accurate determination of the hydrogen atom position in short hydrogen bonds using X-ray diffraction at extremely low temperatures

S. Grabowsky, L. A. Malaspina, M. Woinska, E. Nishibori, K. Sugimoto, A. J. Edwards and D. Jayatilaka

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Charge density of the semiquinone radical anion

K. Molčanov, C. Jelsch, E. Wenger, V. Stilinović and B. Kojić-Prodić

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Elucidating the magnetic behaviour of a unique linear Fe(I)-complex using the electron density

J. Overgaard, M. K. Thomsen, P. Bunting, J. P. S. Walsh and J. R. Long

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Spin, charge and momentum densities of YTiO₃ perovskyte

M. Souhassou, V. Bolivard, N. Claiser, M. Deutsch, C. Lacomte, J. M. Gillet, P. Cortona, Z. Yan, I. Kibalin, B. Gillon, F. Porcher, A. Gukasov, Y. Sakurai, M. Itou and M. Itoh

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New antiferromagnets [CuX(pyz)₂](BF₄) with X = Cl and Br

M. Kubus, A. Lanza, N. Casati, P. Macchi, L. Keller, C. Fiolka, J. Schefer, C. Rüegg and K. Krämer

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Structural and magnetic properties of the low dimensional fluoride β-FeF₃.3H₂O

S. Prugovečki, G. Nenert, O. Fabelo, K. Forsberg, C. V. Colin and J. Rodriguez-Carvajal

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Synthesis and characterization of asymmetric tetranuclear nickel chains without disordered ligand phenomenon in crystallography

L.-H. Tsou, M. Sigrist, M.-H. Chiang, E.-C. Horng, C.-h. Chen, G.-H. Lee and S.-M. Peng

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Computational self-assembly of complex crystals

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

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Magnetic properties of Au-based Tsai-type approximants

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Atomic structure and phason modes of the Sc-Zn icosahedral quasicrystal

M. de Boissieu, T. Yamada, H. Takakura, H. Euchner, C. Pay-Gomez, A. Bosak and P. Fertey

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The oxidic two-dimensional quasicrystal and its approximant: X-ray analysis of the atomic structure

H. L. Meyerheim, S. K. Nayak, R. Hammer, S. Roy, W. Adeagbo, S. Förster, K. Mohseni, W. Hergert and W. Widdra

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Z-module dislocations in complex intermetallic phases

A. Sirindil, L. Perrière, S. Lartigue-Korinek, M. Quiquandon, R. Portier and D. Gratias

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Incommensurate charge order and charge-density waves

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Incommensurate oxides and sulfides

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Structural phase transitions in the organic-inorganic hybrid perovskites (C₆H₁₁NH₃)₂[PbX₄] (X=I, Br)

S. Pillet, B. El Eulmi, Y. Aymen, T. Smail, A. Younes and B. Kamel

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Probing the nuclear and magnetic structure of a complex ferromagnetic semiconductor

J. B. Claridge and J. Alaria

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Incommensurately modulated crystal structures of Cu₃Si

C. A. Corrêa, P. Brázda, J. Kopeček, M. Klementová and L. Palatinus

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Structure refinement using precession electron diffraction tomography and dynamical diffraction theory

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Accurate unit cell determination from rotation electron diffraction data

W. Wan, H. Chen, J. Su and S. Hovmöller

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Study of partial occupancies and Jahn-Teller distortions in (Na,□)₅[MnO₂]₁₃ by XRPD Rietveld and electron diffraction dynamical refinements

E. Mugnaioli, M. Gemmi, M. Merlini and M. Gregorkiewitz

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Localization of hydrogen atoms in organic molecules using dynamical refinement of electron diffraction data

P. Brazda, M. Klementova and L. Palatinus

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Improving rotation electron diffraction data quality by data merging

Y. Wang, X. Zou and W. Wan

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When precession electron diffraction tomography goes dynamical

P. Boullay, G. Steciuk, O. Pérez, S. Petit, M. Zaarour, S. Mintova, K. Rickert, K. R. Poeppelmeier, W. Zhang, H. Wang, M. Klementova and L. Palatinus

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MicroED: three-dimensional electron diffraction of microscopic crystals

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Protein nano-crystallography using optimized quantum area direct electron detectors like the Medipix and Dectris families

E. van Genderen and M. T. B. Clabbers

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Serial snapshot crystallography using electron diffraction

S. Smeets, X. Zou and W. Wan

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Fast electron diffraction tomography on beam sensitive materials at room temperature: pharmaceuticals and zeolites

M. Gemmi, E. Mugnaioli, J. David, C. Tossi, A. Galanis, P. P. Das, M. Pop, C. Iordache and S. Nicolopoulos

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The silver bond

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Molecular interactions and configurational entropy determining the macroscopic polar state of molecular crystals

J. Hulliger, L. Cannavacciuolo and K. Brahimi

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One-dimensional chains in PGM complexes- understanding metallophilic interactions

C. Pretorius and A. Roodt

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Insights into molecular spreading and bridging in chromosome condensation from the complex structure of Spo0J and par

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Crystal packing and spin-crossover in some molecular solids. Trends and new features

P. Guionneau, A. Grosjean, E. Tailleur, M. Marchivie, S. Lakhloufi, P. Rosa and G. Chastanet

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Molecular cups and capsules through hydrogen bonding

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Organic hydrates: chemistry, hydrogen bonding and packing

P. A. Wood, N. Feeder, C. R. Groom and A. G. P. Maloney

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Gold as a hydrogen-bond acceptor

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Supramolecular reactivity in the solid state: step-wise assembly of ternary cocrystals through hydrogen and halogen bonding

F. Topić, D. Cinčić, V. Stilinović and K. Rissanen

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Hydrogen-bonded cocrystals of the drug metformin: from molecular interactions analysis to supramolecular synthesis and characterization of Met-bis(DCA), a pharmaceutical cocrystal with enhanced anti-leukemic activity

P. Gilli, V. Bertolasi and A. Cvetkovski

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Computed crystal energy landscapes: a first step towards digital drug product design?

S. M. Reutzel-Edens

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Accurate and affordable lattice energy calculations: a solved problem?

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Organic crystal polymorphism: a benchmark for dispersion corrected mean field electronic structure methods

J. G. Brandenburg and S. Grimme

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Generation of crystal structure landscapes using known crystal structures

G. P. Shields, J. C. Cole, C. R. Groom, M. G. Read, I. Giangreco, P. McCabe and A. M. Reilly

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Ab initio ³⁵Cl solid state NMR-based crystallography of active pharmaceutical ingredients

A. Pulido, D. A. Hirsh, R. W. Schurko and G. M. Day

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Thymine and orotic acid - small molecules with unusual hydrates and intriguing solid state phenomena

D. E. Braun and U. J. Griesser

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Selection of solid state forms for new chemical entities: challenges, opportunities and lessons

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Pharma: improving and controlling properties. Cocrystals, bio-inspired MOFs and ionic liquids. Gabapentin, a case study

M. T. Duarte, V. André, S. Quaresma and I. Martins

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Traversing the solid form jungle using the power of the Cambridge Structural Database

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In the jungle, the mighty jungle, the crystals grow tonight!

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How to fill MOFs with different flavours

A. Bacchi, P. Pelagatti, D. Balestri, S. Canossa and P. Scilabra

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Solid-state transition-metal photoactive materials - tracing structure-property relationships via combined spectroscopic and crystallographic approaches

K. N. Jarzembska and R. Kamiński

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Structural differences in enantiopure and racemate organometallic complexes. Application to [(η⁵-C₅Me₅)RhCl(PN)]⁺ⁿ complexes

F. J. Lahoz, P. García-Orduña, M. Carmona, R. Rodríguez and D. Carmona

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Expanding the horizons of sky blue nitrosocarboranes

G. M. Rosair, S. L. Powley, L. Schaefer, W. Y. Man, D. Ellis and A. J. Welch

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Silolyl-FeCp complexes: is there a way to sila-ferrocene?

P. Bombicz, C. Fekete, R. Mokrai, L. Nyulászi and I. Kovács

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Sense and flexibility: self-assembly, host-guest chemistry and solid state dynamic behaviour of cyclic peptoids

C. Tedesco, E. Macedi, A. Meli, F. De Riccardis, V. J. Smith, L. J. Barbour and I. Izzo

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Supramolecular chemistry of the p-carboxylatocalix[4]arenes

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Structural layers in high-Z' molecular crystals

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From versatile hydrogen- and halogen-bond acceptors to elastic bending of metal-containing architectures

M. Đaković, M. Borovina, Z. Soldin, I. Kodrin, A. Višnjevac and C. B. Aakeröy

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Mechanisms of guest exchange and selectivity in host-guest systems

L. R. Nassimbeni

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Lattice vibrations in molecular crystals: polymorphism and phase transitions

J. Nyman and G. M. Day

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Diffuse scattering, spectroscopy and ab initio density functional theory

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Predicting urea crystal shapes grown from solution with molecular dynamics simulations

Z. Bjelobrk, M. Salvalaglio, M. Parrinello and M. Mazzotti

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Computational dehydration of an organic hydrate using molecular dynamics simulations

A. S. Larsen, J. van de Streek, J. Rantanen and K. E. Johansson

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The application of tailor-made force fields and molecular dynamics for NMR crystallography

X. Li, M. A. Neumann and J. van de Streek

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Designing single-crystal-to-single-crystal Diels–Alder reactions: the role of nonbonded interactions

D. C. Levendis, S. Khorasani, D. Botes and M. A. Fernandes

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The emergence of medicinal mechanochemistry

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Last advances in in situ monitoring of mechanochemical reactions by X-ray diffraction

V. Ban, N. Tumanov, Y. Sadikin, Y. Filinchuk, R. Černý and N. Casati

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Hindered reduction of NiO on Al containing carriers studied by in situ

L. F. Lundegaard, R. R. Tiruvalam, C. Tyrsted, A. Carlsson, F. Morales-Cano and C. V. Ovesen

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In situ diffraction studies during transition metal catalysis

C. Weidenthaler and J. Tseng

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The effect of pressure, guest uptake and structural flexibility on porous framework materials

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Role of pressure transmitting media in structural transformations of molecular crystals at high pressures

B. Zakharov, S. V. Goryainov, Y. V. Seryotkin, N. A. Tumanov and E. V. Boldyreva

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Pressure induced chemisorption in isoreticular metal organic frameworks

P. Macchi, A. Lanza, L. German, M. Fisch and N. Casati

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High-pressure effects in carbohydrate-based crystals

E. Patyk and A. Katrusiak

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A series of highly stable isoreticular lanthanide metal-organic frameworks with tunable luminescence properties solved by rotation electron diffraction and X-ray diffraction

X. Zou, Q. Yao, A. B. Gómez, J. Su, V. Pascanu, Y. Yun, H. Zheng, H. Chen, L. Liu, H. N. Abdelhamid and B. Martín-Matute

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Shape, chemical and crystalline structure of nanocrystals and their impact on the supercrystal structure of colloidal superlattices

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Layered and two-dimensional materials: electronic properties and structural instabilities from first principles

P. Ordejón, E. Canadell, J. A. Silva-Guillen, B. Guster, F. Hidalgo and M. Pruneda

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Preferred orientation of Li⁺ diffusion in nano-LiMnPO₄

N. H. Kwon, N. H. Kwon, H. Yin, T. Vavrova, F. Edafe, D. Mouck-Makanda and K. M. Fromm

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X-ray studies on polymers and composites: the combination of two-dimensional WAXS, SAXS and X-ray imaging techniques

A. Neels, R. Kaufmann, M. Bauer, S. D. Vacche, Y. Leterrier and A. Dommann

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Nano-X-ray fluorescence of individual GaAs/InGaAs/GaAs core-shell nanowires grown by molecular beam epitaxy on silicon (111)

A. Al Hassan, R. B. Lewis, H. Küpers, D. Bahrami, A. Tahraoui, L. Geelhaar and U. Pietsch

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Time-resolved X-ray microdiffraction for ferroelectric heterostructures

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Laser driven acoustic vibrations in nanowires studied by time-resolved GIXD

D. Khakhulin, T. Stankevic, P. Vester, S. O. Mariager, P. Krogstrup, M. Wulff and R. Feidenhans'l

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Simulations of single-pulse Laue diffraction from proteins with radiation from synchrotron and XFEL sources

V. Kabanova, M. Schmidt, F. Schotte, M. Cammarata and M. Wulff

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Time-resolved photocrystallography on a laboratory diffractometer on the millisecond time scale

D. Schaniel, N. Casaretto, S. Pillet, B. Fournier, P. Parois, P. Allé and E. Wenger

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X-ray study of femtosecond structural dynamics of the charge-density wave compound 1T-TaS2

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Hard X-ray photon counting with "LAMBDA" high-Z detectors

D. Pennicard, M. Sarajlic, S. Smoljanin, F. Pithan and H. Graafsma

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White-beam Laue diffraction of polycrystalline materials using three-dimensional energy-dispersive detector (pnCCD)

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High-resolution XRD investigation of SiGe/Si heterostructures for novel X-ray detectors

I. Marozau, F. Isa, A. Jung, G. Isella, H. von Känel, P. Niedermann and O. Sereda

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PILATUS3 R CdTe large-area detectors for laboratory applications

M. Müller, T. Donath, M. Rissi and C. Schulze-Briese

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Modern CPAD detector technology for higher energy X-rays

H. Ott, J. Graf, T. Stuerzer and M. Ruf

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Complementarity of TEM to bulk diffraction techniques for structures at nanoscale

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X-ray imaging of single nano-structures: from focused beams to coherent imaging and ptychography

V. Favre-Nicolin, O. Mandula, M. E. Aizarna, J. Eymery, F. Mastropietro, G. Carbone, F. Andrieu, J. Claudon and J.-M. Gerard

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Twin domain mapping in topological insulator Bi₂X₃ (X=Se,Te) by scanning XRD and electron backscattering diffraction

D. Kriegner, P. Harcuba, A. Lesnik, G. Springholz, G. Bauer and V. Holy

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Investigation of layered and porous nanomaterials by diffraction tomography, simulations and HRTEM

Y. Krysiak, B. Barton, H. Zhao, R. Neder and U. Kolb

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Strain mapping in Ge microstructures using X-ray white beam Laue microdiffraction

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The role of oxygen packing in the structural transformations of oxide glasses

A. Zeidler and P. S. Salmon

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Neutron diffraction studies of gas hydrates

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Matrix transformation temperature in boron containing Co-Re alloys for high temperature gas turbine applications

P. Strunz, D. Mukherji, P. Beran, R. Gilles, L. Karge, M. Hofmann, M. Hoelzel and J. Rösler

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Neutron total scattering of crystalline materials in the gigapascal regime

C. L. Bull, H. Y. Playford and M. G. Tucker

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Stroboscopic neutron powder diffraction at HRPT, SINQ

D. Sheptyakov, V. Pomjakushin, L. Boulet-Roblin, C. Villevieille, G. Theidel, M. Könnecke and R. Bürge

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Revealing secrets of lithium-ion battery operation by neutron scattering

M. J. Muehlbauer, A. Senyshyn, M. Knapp and H. Ehrenberg

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New insight on structural and redox processes involved upon cycling of Na₃V₂(PO₄)₂F₃, an attractive positive electrode material for Na-ion batteries

T. Broux, M. Bianchini, F. Fauth, L. Simonelli, L. Stievano, E. Suard, C. Masquelier and L. Croguennec

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In situ analysis of mechanochemical reactions using combined X-ray diffraction and Raman spectroscopy

F. Emmerling, L. Batzdorf, F. Fischer, H. Kulla and M. Wilke

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Operando study of ceria-based solid oxide electrochemical cells

C. Dejoie, F. Bernardi, Yi Yu, N. Tamura, M. Kunz, M. Marcus, C. Zhang, B. Eichhorn and Z. Liu

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Combined measurements of atomic displacements, lattice strain and macroscopic polarization in ferroelectrics

S. Gorfman, H. Simons, H. Choe, U. Pietsch, M. Ziolkowski and J. Jones

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Confined liquid structure and chemical kinetics from total neutron scattering

T. G. A. Youngs, M. Falkowska, D. T. Bowron and C. Hardacre

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Correlated disorder in relaxor ferroelectrics

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Mapping of reciprocal space with ferroelectrics under electric field

D. Chernyshov, T. Vergentiev, R. Cernik, A. Bosak and S. Gorfman

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Pair distribution function calculated from electron diffraction data

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Searching for Ti-clusters in Mg_0.7Ti_0.3 thin film

H. Kim, K. Asano, K. Sakaki, Y. Nakamura, A. Machida, N. Maejima, T. Watanuki, H. Schreuders and B. Dam

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Processing and data quality in serial femtosecond crystallography

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New ways to assess the quality of single and multiple (complete and partial) X-ray diffraction datasets

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Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering

R. Herbst-Irmer, B. Niepötter and D. Stalke

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Background modelling in the presence of ice rings

J. M. Parkhurst, A. Thorn, G. Winter, D. Waterman, L. Fuentes-Montero, R. Gildea, G. Murshudov and G. Evans

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At home accurate XRD measurements with an hybrid pixel X-ray detector: a comparison with CCD, APS-CMOS commercial detectors and theoretical model

C. Lecomte, E. Wenger, P. Alle, E. Aubert, S. Dahaoui and D. Schaniel

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Recent advancements in the development of X-ray constrained wave function strategies

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Synergistic 'substrate activation' and 'oxygen activation' in salicylate dioxygenase from QM/MM simulations

J. Keastner and S. Roy

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Topological collections and knowledge bases for applications in crystal engineering of coordination compounds

E. V. Alexandrov, A. P. Shevchenko and V. A. Blatov

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Harnessing the power of the Cambridge Structural Database in your own way: the CSD Python API

A. G. P. Maloney, S. B. Wiggin and P. C. Sanschagrin

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An enhanced Hirshfeld test - validating atomic vibrations in crystal structures

J. Luebben, B. Dittrich and G. Sheldrick

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It is never too early, or too late to start

E. V. Boldyreva, S. G. Arkhipov, E. A. Losev, D. A. Rychkov, A. L. Michaclchuk, I. Lapsanska and C. R. Pulham

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A cross-field perspective on symmetry and crystal to introduce crystallography

J.-L. Hodeau, C. Bouchard, S. Douillet, F. Fernandez, L. Joubert, Y. Soldo and S. Zaccaro

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The power of using 827,948 crystal structures in education

S. C. Ward and A. A. Sarjeant

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Improved access to raw diffraction data and its impact on crystallographic education and teaching

J. R. Helliwell and B. McMahon

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The educational and outreach programme of the IUCr

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MAKING GOLD: recent developments and new perspectives

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Micro-XRPD, XRPD tomography and MA-XRPD: three related methods to better understand structural alterations in cultural heritage materials

K. H. Janssens, F. Vanmeert, S. De Meyer and G. Van der Snickt

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Crystallographic interpretation of mineral decompositions via Rietveld refinement strategy for clustering ancient ceramics

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Provenancing of clay-based pigments in paints using quantitative X-ray micro-diffraction analysis

P. Bezdicka, D. Hradil and J. Hradilová

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Some tricks for the single-crystal growth of small molecules

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How to... enhance the success of protein crystallization

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Toward the mitigation of growth rate dispersion through pretreatment of seed crystals

A. K. Rajagopalan, F. Salvatori, D. R. Ochsenbein and M. Mazzotti

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Microseed matrix-screening (rMMS): introduction, theory, practice and a new technique for membrane protein crystallization in LCP

P. D. S. Stewart, S. Kolek and B. Brauning

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The highs and lows of extreme conditions crystallisation

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History of crystallography in Switzerland

D. Schwarzenbach

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Crystallography in the courtroom

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Absolute structure

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History of direct methods: a personal account

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The artwork of Maurits C. Escher and crystallography

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Current status of the liquid-metal-jet X-ray source technology and SAXS applications

E. Espes, B. A. M. Hansson, O. Hemberg, M. Otendal, G. Johansson, P. Takman and T. Tuohimaa

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In-line purification systems for structural analysis

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Small-angle X-ray scattering (SAXS) studies of the low-resolution structure of the ribosomal GTPase EFL1, the SBDS protein and their complex

D. Siliqi, D. Altamura, A. Gijsbers, E. de la Mora, C. Giannini, T. Sibillano, M. Saviano and N. Sanchez-Puig

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Structure determination of membrane (and soluble) proteins using in meso in situ serial X-ray crystallography at room and cryogenic temperatures

C.-Y. Huang, N. Howe, V. Olieric, R. Warshamanage, P. Ma, E. Panepucci, X. Liu, B. Kobilka, K. Diederichs, M. Wang and M. Caffrey

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Microfluidic devices for fast time-resolved studies

D. C. F. Monteiro, S. Bommel, R. Vasireddi, M. Vakili and M. Trebbin

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Developing and optimizing serial crystallography for static and dynamic structural biology

D. Oberthür, J. Knoska, M. Wiedorn, C. Seuring, K. Beyerlein, L. Gumprecht, A. Barty, A. Meents, S. Bajt and H. N. Chapman

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Ultrathin membrane chips as X-ray transparent supports for serial crystallography

N. Opara, S. Arnold, T. Braun, H. Stahlberg and C. Padeste

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LB nanotemplate as optimal nanotechnology for synchrotron radiation (SR), cryo-electron microscopy (Cryo-EM) and X-ray free electron lasers (XFELs)

E. Pechkova and C. Nicolini

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Freezing without cryoprotectant

Y. Thielmann, D. Q. Pais, B. Rathmann, P. Wurzinger and C. Tomova

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Computing infrastructure, software optimization for high data-rate MX, and real-time analysis

H. J. Bernstein, K. Badalian, J. Jakoncic, E. Lazo, S. McSweeney, W. Shi and R. M. Sweet

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Two-dimensional protein crystallography at FELs

C. M. Casadei and B. Pedrini

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FIP-BM30A at the ESRF: an automated beamline for protein crystallography with unique features

J.-L. Ferrer, Y. Sallaz-Damaz, X. Vernede, M. Pirocchi, C. Berzin, M. Budayova-Spano, P. Israel-Gouy, F. Borel and D. Cobessi

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Improved beam delivery and new data collection tools on the macromolecular crystallography beamline I04 at Diamond Light Source

R. Flaig, P. Romano, J. Blakes, C. Bloomer, G. Duller, S. Gayadeen, M. Hillman, J. O'Hea, G. Preece, G. Winter and D. R. Hall

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Introducing DUI, a graphical interface for DIALS

L. Fuentes-Montero, J. Parkhurst, M. Gerstel, R. Gildea, G. Winter, M. Vollmar, D. Waterman and G. Evans

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Novel data collection and processing strategies for the next generation X-ray source MAX IV

J. Nan, M. Eguiraun, F. Bolmsten, A. M. Ote, A. Nardella, T. Ursby, J. Unge, M. M. G. M. Thunnissen and U. Mueller

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Pushing the limits of a beamline endstation

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Getting the most of the sample with small beams and fast detectors

M. Savko, G. Fox, E. Stura and W. Shepard

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The automated expert processing system XDSAPP

K. M. Sparta, U. Mueller, U. Heinemann and M. S. Weiss

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Data acquisition and analysis software at the Swiss Light Source macromolecular crystallography beamlines

J. A. Wojdyla, E. Panepucci, J. Kaminski, S. Ebner, X. Wang, J. Gabadinho and M. Wang

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High-speed detectors enable synchrotron serial crystallography

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Rapid data acquisition using an ultrasonic acoustic levitator and a next-generation pixel detector at room temperature

T. Tomizaki and S. Tsujino

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Big EP: automated structure solution pipeline deployment at Diamond Light Source

I. Sikharulidze, G. Winter and D. R. Hall

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Tailor-made beams for macromolecular crystals on P14 at PETRAIII

A. Polyakova, G. Bourenkov, I. Karpics, S. Fielder, F. Liu and T. R. Schneider

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P13 and P14, the EMBL beamlines for macromolecular crystallography at PETRAIII

I. Bento, G. Bourenkov, M. Cianci, G. Pompidor, J. Kallio, I. Karpics, A. Polyakova, S. Fiedler and T. R. Schneider

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TakeTwo: an indexing algorithm suited to still images with known crystal parameters

H. Ginn, H. M. Ginn, P. Roedig, A. Kuo, G. Evans, N. K. Sauter, O. Ernst, A. Meents, H. Mueller-Werkmeister, D. Miller and D. I. Stuart

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ContaMiner: a webserver for early identification of unwantedly crystallised protein contaminants

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

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HKL2MAP 0.5 – new features for phasing with SHELXC/D/E

F. Dall'Antonia and T. R. Schneider

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Experimental phase determination of the structure factor

G. Faigel, G. Bortel and M. Tegze

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BioMEX Solutions: an expert facility for structure solution in macromolecular X-ray crystallography

R. Keegan, K. McIntyre and E. Krissinel

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Native SAD data collection environment at the Photon Factory BL-1A

N. Matsugaki, Y. Yamada, D. Liebschner, A. Harada, M. Hiraki, M. Senda and T. Senda

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ARCIMBOLDO_SHREDDER's contribution to MR: phasing with fragments from distant homologs

C. L. Millán-Nebot, M. D. Sammito, A. F. Z. Nascimento and I. Usón

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Fast iodide-SAD phasing for membrane protein structure determination

I. Melnikov, V. Polovinkin, K. Kovalev, V. Shevchenko, M. Shevtsov, V. Borshchevskiy, V. Cherezov, G. Leonard, V. Gordeliy and A. Popov

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Current and future potential of contact predictions for X-ray crystallography

F. Simkovic, J. M. H. Thomas, O. Mayans and D. J. Rigden

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Combining unconventional MR with AMPLE ab initio models and experimental phasing

A. J. Simpkin, O. Mayans, D. J. Rigden, M. Savko, W. E. Shepard and R. Keegan

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Mask-based approach to phasing single-particle diffraction data

A. Urzhumtsev, N. L. Lunina, T. E. Petrova, M. W. Baumstark and V. Y. Lunin

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Evaluation of MRSAD phasing protocols

R. Pederzoli, F. Dall'Antonia, I. Bento, M. Cianci and T. R. Schneider

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Advances in nucleic acid model building with ARP/wARP 7.6

G. Chojnowski and V. Lamzin

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Probing calmodulin - peptide interactions of different species with the same target peptide

Z. Dürvanger, T. Juhász, K. Liliom and V. Harmat

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Electron nanocrystallography for organic and macromolecular structure determination

T. Gruene and E. van Genderen

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Targeting epigenetic vulnerabilities of cancer cells by exploiting chromatin structure and chemistry

Z. Adhireksan, G. E. Davey, Z. Ma, G. Palermo, T. Riedel, B. S. Murray, A. A. Nazarov, C. G. Hartinger, U. Röthlisberger, P. J. Dyson and C. A. Davey

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Structure analysis of arylpiperazine derivatives displaying affinity towards 5-HT1A and 5-HT7 receptors

M. Jabłoński, K. Rzęsikowska and J. Kalinowska-Tłuścik

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Identification of inhibitors for the DEDDh family of exonucleases and a unique inhibition mechanism revealed by crystal structure analysis of CRN-4 bound with MES

Y.-Y. Hsiao, K.-W. Huang, K.-C. Hsu, L.-Y. Chu, J.-M. Yang and H. S. Yuan

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Industrial integration at the French national synchrotron facility SOLEIL

T. Huet, G. Bey, L. M. Vuillard, G. Ferry, L. M. G. Chavas and A. W. Thompson

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Crystal structures of Trypanosoma brucei hypoxanthine-guanine-xanthine phosphoribosyltransferase

D. Terán, D. Hocková, M. Česnek, D. T. Keough and L. W. Guddat

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Needle Finder: a search engine for retrieving and evaluating hidden structural features and much more

W. Stark, N. Putrino, K. Rüegg, M. Drozd, D. Brodbeck and M. Degen

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Structural and functional study of the antibody against influenza viruses' RNA polymerase to discover a new medicine for the influenza disease

K. Sugiyama, H. Yoshida, T. Urano and S.-Y. Park

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Study of metal coordination sphere parameters derived from the open access Crystallography Open Database

A. Vaitkus, A. Merkys and S. Gražulis

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Structural and functional studies of the Mycobacterium tuberculosis VapBC30 toxin-antitoxin system

S. J. Lee, I.-G. Lee and B.-J. Lee

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Structural characterization of the mycobacterial ATP synthase c-ring and its interaction with the novel anti-tuberculosis drug bedaquiline

L. Preiss, B. Eisel, E. Grell, L. Eckhardt-Strelau, O. Yildiz, A. Koul and T. K. Meier

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Neutron crystallographic studies of cancer-related human carbonic anhydrase IX reveal details of hydrogen-bonding in inhibitor binding

Z. Fisher, K. Koruza, B. Mahon, C. Okoh, W. Knecht and R. McKenna

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leadXPro – structure-based drug design on membrane protein targets at SwissFEL

R. Cheng, S. Markovic, M. Botte and M. Hennig

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Solving the structure of a mammalian acylaminoacyl-peptidase

A. Kiss-Szemán, V. Harmat and D. K. Menyhárd

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Structural characterization of dihydroorotase domain in yeast CAD multienzyme

Y. Jeon, I. Ross, M. Landsberg, B. Schultz, B. Hankamer and B. Kobe

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X-ray crystallographic analysis of the chromatosome

S. Padavattan, Z. Adhireksan, Q. Bao and C. A. Davey

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Unique base pairing interactions at the third position of codon-anticodon helix

A. Rozov, N. Demeshkina, E. Westhof, M. Yusupov and G. Yusupova

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Helical foldamers as hosts for rod-like guests

B. Wicher, X. Wang, Y. Ferrand and I. Huc

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X-ray structure of Triatoma virus empty capsid: insights into the mechanism of uncoating and RNA release in dicistroviruses

R. Sánchez-Eugenia, A. Durana, I. Lopez-Marijuan, G. A. Marti and D. M. A. Guérin

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Crystal structure and biophysical characterization of ligand-free and -bound RNases 4 and 6, members of the human RNase A superfamily

J. Gagnon, S. Sarvan, D. Gagné, J.-F. Couture, M. Simonović and N. Doucet

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Klf4 and Grhl1: two distinct ways of achieving DNA target site recognition

U. Heinemann, Q. Ming, Y. Roske and A. Schütz

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Structure of the EnvZ periplasmic domain with CHAPS reveals the mechanism of porin inactivation by bile salts

E. Hwang, H.-K. Cheong, Y. Ho Jeon and C. Cheong

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Crystal structure of the soluble domain of RC1339/APRc from Rickettsia conorii, a retropepsin-like aspartic protease

A. Gustchina, Mi Li, R. Cruz, M. Simões, P. Curto, J. Martinez, C. Faro, I. Simões and A. Wlodawer

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Purification of Z.mobilis levansucrase for structural studies

B. K. Türköz, D. D. Akpınar and F. Döner

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Structural analysis of human polo-like kinase 1 polo box domain in complex with peptide inhibitors

H.-Y. Kim, W. C. Lee, R. N Murugan, M. Ahn and J. K. Bang

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Structural studies of the virulence factor peptidoglycan-associated lipoprotein from a Gram-negative pathogen

E.-H. Kim, K. J. Yeo, W. C. Lee, E. Hwang, S. Lee, I.-G. Choi and H.-Y. Kim

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A closer look at the parallel RNA double helix poly(rA)

A. V. Luebben, J. Xie, N. Safaee, K. Gehring, G. M. Sheldrick and B. Dittrich

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Structural insights into ObcA, an enzyme for oxalogenesis

S. Rhee, J. Oh and I. Hwang

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Optimizing expressed cyclic peptide library generation: a quantitative and structural study

S. Schneider, S. Harteis, L. Kick and M. Koch

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Structural features of NPC1L1 and NPC1 proteins in complex with cholesterol: comparison between X-ray crystal structure and docking study

H. Yoon, E. Joo, S. Jang and S. W. Suh

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Structural analysis of response regulator spr1814 from Streptococcus pneumoniae in the absence and presence of the phosphoryl analog beryllofluoride

A. K. Park, H. W. Kim, H. Park and Y. M. Chi

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Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-β-galactosaminidase that uses neighbouring group participation

C. Roth, M. Petricevic, A. John, E. D. Goddard-Borger, G. J. Davies and S. J. Williams

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pH- and surface pressure-dependant adsorption of human apolipoprotein A1 at solid/liquid and gas/liquid interfaces

S. Dogan, M. Paulus, P. Salmen, Y. Forov, C. Weis and M. Tolan

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Structural analysis of a soluble fragment of the membrane fusion protein HlyD in a Type I secretion system of Escherichia coli

N.-C. Ha and J.-S. Ahn

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Structure of complete rotary ATP synthase and its role as new drug target against tuberculosis

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Unconventional molecular replacement approaches for ab initio phasing of transmembrane helical protein targets

J. M. H. Thomas, F. Simkovic, R. M. Keegan, O. Mayans and D. J. Rigden

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Structural basis for the regulation of the G protein coupled receptor Smoothened by its extracellular domains

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CckA regulation by c-di-GMP: how to steer a bacterial histidine kinase into the phosphate mode

B. N. Dubey, U. Jenal and T. Schirmer

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Structural view of fungal glutathionyl-hydroquinone reductases

C. Didierjean, M. Schwartz, T. Perrot, A. Hecker, E. Gelhaye and F. Favier

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PLA2s-like membrane perturbation mechanism: extracting the most of crystallography data

R. J. Borges, N. Lemke, M. Sammito, C. Millán, I. Usón and M. M. R. Fontes

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Structural insights into the catalytic reaction trigger and inhibition of D-3-hydroxybutyrate dehydrogenase

H. Kanazawa, Md. M. Hoque, M. Tsunoda, K. Suzuki, T. Yamamoto, G. Kawai, J. Kondo and A. Takénaka

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Structures of the photosensory core module of bacteriophytochrome Agp1 from two crystal forms reveal plasticity of the Pr state

N. Krauß, S. Nagano, P. Scheerer, K. Zubow, N. Michael, K. Inomata and T. Lamparter

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Neutron macromolecular crystallography at the FRM II - or: what can neutrons do for you

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

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Structural insight of hyperthermostable cellulase from the archaea Pyrococcus horikoshii

H.-W. Kim, A. K. Park and K. Ishikawa

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Structural basis for ascorbate production by dehydroascorbate reductase in Oryza sativa L. japonica

J. H. Lee, I.-S. Kim, C. W. Lee, A. K. Park, H. Park, H.-S. Yoon and H.-W. Kim

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Crystal structure and hydrogen bonds pattern of a new hydrated hexachloridoindate based on piperazinium

R. Belhouas, S. Bouacida, B. Fantazi and C. Boudaren

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An ab initio fully deuterated tiny crystal (1x0.25x0.20mm) allows neutron data collection at room temperature up to 1.90Å

A. Mitschler, E. Howard, M. Blakeley, T. Tomizaki, M. Haertlein, M. Moulin, A. Cousido-Siah and A. Podjarny

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Synthesis, X-ray structural study and theoretical investigation of new coordination complexes based on benzimidazole derivatives

S. Bouacida, F. Sehki, A. Bouraiou and H. Merazig

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Charge density studies and topological analysis of X-H···S hydrogen bonds

A. M. Grześkiewicz and M. Kubicki

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Intermolecular interactions in 4-{[(4Z)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene] methyl} phenyl acetate: insights from crystal structure and Hirshfeld surface analysis

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Inside "false tobacco"

A. E. Owczarzak and M. Kubicki

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Pressure-induced C-H agostic interactions in a uranium complex

A. Prescimone, S. Parsons and P. L. Arnold

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Syntheses, molecular structures and supramolecular assembly in three mixed-ligands cobalt(II) complexes trans-[Co(HOOC-(C₆H₄)-COO)₂(H₂O)₂(C₃N₂H₄)₂], cis-mer-[Co(C₈H₄O₄)(H₂O)₂(C₃H₄N₂)₃],H₂O and trans-[Co(H₂O)₂(C₃N₂H₂)₄][OOC-C₄H₂S]-COO]

B. Fadila, B. Aouaouche, D. Slimane and T. Smail

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Structural changes as a function of transition metal's (T) type in the ThT₂Al₂₀ alloys

L. Meshi, G. Yaniv, A. Uziel, A. Bram, A. E. Kiv, A. Venkert and D. Fuks

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Structural and functional characterisation of Bok, a pro-apoptotic Bcl-2 effector protein

A. D. Cowan, P. M. Colman and P. E. Czabotar

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New approach to protein crystallization. Investigation of various crystallization stages of lysozyme

Y. A. Dyakova, A. E. Blagov, M. A. Marchenkova, Y. V. Pisarevskiy, P. A. Prosekov, V. V. Volkov and M. V. Kovalchuk

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Structural and dynamics studies of human phenylalanine hydroxylase, a highly regulated allosteric enzyme

M. I. Flydal, M. Alcorlo, L. Skjærven, I. Muñoz, K. Teigen, J. A. Hermoso and A. Martinez

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DNA I-motifs: beyond the double helix

S. P. Gurung, J. P. Hall, J. A. Brazier, G. Winter, T. Sorensen and C. J. Cardin

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Crystallography Platform at the Pasteur Institute

A. Haouz, P. Weber, C. Pissis, R. Navaza and F. Saul

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Best architecture of protein crystal. Database of protein-polymer interactions showing a unique role of PEG in protein crystallization

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

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Isolation, purification and crystallization of a novel bidirectional NK activating ligand CD160 in complex with herpesvirus entry mediator HVEM

I. Nemčovičová, M. Nemčovič, M. Kúdelová and D. M. Zajonc

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Molecular dynamics and Monte Carlo simulation for protein nanocrystallography

C. Nicolini and E. Pechkova

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An X-ray crystallographic approach to obtain an atomic model of a high mobility group N protein-nucleosome assembly

S. Ravi and C. A. Davey

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Characterization of RAGE-ligand interactions

R. Tadayon, S. Giesler, T. Leanderson and G. Fritz

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A method for high-throughput, low volume soaking of protein crystals in rapid screening fragment libraries

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Humidity induced phase transitions of HEW lysozyme investigated by microcrystalline powder diffraction

R. Trittibach, R. Trittibach, G. Nenert, D. Beckers, T. Degen, S. Logotheti, F. Karavassili, A. Valmas, S. Trampari and I. Margiolaki

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How multivalent salts help proteins crystallize

F. Zhang, G. Zocher, T. Stehle and F. Schreiber

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Structural and ligand-binding properties of fatty acid-binding proteins (pFABP4 and pFABP5) in the gentoo penguin

C. W. Lee, J. E. Lee, H. Park, I.-C. Kim and J. H. Lee

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Crystallization of heat shock protein essential for protein disaggregation

M. Orlikowska, K. Liberek and G. Bujacz

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Dimeric cyanobacterial 1-Cys Prx6 is a moonlighting protein

U. H. Sauer, Y. Mishra, M. Hall, K. Nam, S. Jansson and W. P. Schröder

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The solution structure of Sr33 challenges paradigms for coiled-coil domain dimerization in plant NLR immunity receptors

D. J. Ericsson, L. W. Casey, P. Lavrencic, A. Bentham, S. Cesari, P. A. Anderson, A. E. Mark, P. N. Dodds, M. Mobli, B. Kobe and S. J. Williams

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How bacteria make rocket fuel: structure and mechanism of hydrazine synthase

T. R. M. Barends

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MCPIP3 (ZC₃H₁₂C) regulates the innate immune response by acting as a ribonuclease

A. Garg, O. Takeuchi and U. Heinemann

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Crystal structure of the cytoplasmic portion of histidine kinase SrrB from Staphylococcus aureus

W.-Y. Jeng, Y.-J. Jheng, C.-I. Liu, C.-S. Lee and T.-J. Lu

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Structural studies of AggC, an novel O-GlcNAc transferase involved in protection of virulence-associated cell proteins in Staphylococcus aureus

C.-I. Liu, W.-Y. Jeng, T.-P. Ko and A.H.-J. Wang

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Structural basis for photoactivation of a light-regulated adenylate cyclase from the photosynthetic cyanobacterium Oscillatoria acuminata

M. Ohki, K. Sugiyama, F. Kawai, S. Matsunaga, M. Iseki and S.-Y. Park

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Structural basis of selective aromatic pollutant sensing by MopR, an NtrC family transcriptional regulator

S. Ray, S. Panjikar and R. Anand

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Structures of amyloid a-synuclein and impact on our understanding of Parkinson's disease

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Crystal structure of a human Fab in complex with a dominant antigen from Neisseria meningitidis

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Unexpected active site in Trypanosoma brucei flap endonuclease

F. AlMalki, S. Oates, S. Sedelnikova, J. Sayers and P. Artymiuk

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Crystal structure of the calcitonin receptor ectodomain in complex with a truncated salmon calcitonin analogue

E. Johansson, J. L. Hansen, A. M. K. Hansen, A. C. Shaw, P. Becker, L. Schäffer and S. Reedtz-Runge

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Probing the structural requisites for enzymatic flavin-N5-oxide formation

R. S. Batcha and R. Teufel

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Crystal structure of a fast recovering photoreceptor protein PpSB2-LOV: elucidation of kinetic properties and signal transduction mechanism

V. Arinkin, J. Granzin, U. Krauss, K.-E. Jaeger, D. Willbold and R. Batra-Safferling

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Crystal structure of a DNA catalyst

A. Ponce-Salvatierra, C. Höbartner and V. Pena

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Using X-ray crystallography to validate the computational design of enantioselective epoxide hydrolases

M. D. Lago, H. J. Wijma, A. C. T. van Scheltinga, D. B. Janssen and A.-M.W.H. Thunnissen

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Synergistic antimicrobial effect of silver and other metals in bimetallic complexes

P. C. Corcosa, A. Crochet and K. M. Fromm

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Synthesis and characterization of Sb₃O₄F, Y_0.49Sb_2.51O₄F, and other Sb-O-F compounds

S. I. Ali and M. Johnsson

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New topology of caesium aluminium borophosphate: synthesis, crystal structure and IR-spectroscopy investigation

V. I. Belik, L. V. Shvanskaya and E. Y. Borovikova

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Mixed alkali/alkaline earth trielides of the BaAl₄-type structure: a combined synthetic, crystallograhic and theoretical case study for the 'coloring' in polar intermetallics

M. Falk, C. Meyer, M. Kledt and C. Röhr

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Twinning and pseudosymmetry in CsLan2F compounds with cation arrays equivalent to the hexagonal Laves phase Zn₂Mg

K. Friese, N. Khaidukov and A. Grzechnik

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Lattice distortions in PrNiO₃ across the metal-to-insulator transition analyzed using the "amplimodes" approach

D. J. Gawryluk, J. Rodríguez-Carvajal, M. T. Fernandez-Diaz, P. Lacorre and M. Medarde

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Role of lithium diffusion on thermal expansion of Li_0.4WO₃ bronze

T. M. Gesing, M. S. Rahman, A. Huq and M. M. Murshed

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Growth, polymorphism and structure of Nd₂MoO₆ single crystals

O. A. Alekseeva, N. I. Sorokina, I. A. Verin, A. M. Antipin, E. P. Kharitonova, E. I. Orlova and V. I. Voronkova

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Crystal chemistry of the wyllieite group of phosphate minerals

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Cell dimensions of titanium from 10 K to 290 K

H. Hope and B. Kodess

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Structure determination of synthetic shlykovite by using rotation electron diffraction

Z. Huang, J. Shin and X. Zou

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Cronstedtite-6T2, a non-MDO polytype

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Chemical preparation, crystallographic characterization and vibrational study of condensed phosphates associated to barium-caesium BaCs(P₃O₉)₂.2H₂O

A. Kheireddine, M. Tridane, M. Belhabra, I. Fahim, H. Moutaabbid, M. Moutaabbid and S. Belaaouad

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Structural peculiarities and structure-optical property relationships of doped (Sr_0.61Ba_0.39)Nb₂O₆:Cr/Ni and SrMoO₄:Tm/Ho crystals

G. M. Kuzmicheva, I. A. Kaurova, L. I. Ivleva, V. B. Rybakov and A. Cousson

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Structural and physicochemical characterization of basic calcium carbonate (BCC)

C. L. Lengauer, M. Ripken, F. Gallien and T. Schlotterbach

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Study and characterization of a composite for use in the automotive industry with the use of X-ray powder diffraction

K. C. L. Lixandrão

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Characterization of lone electron pair using Liebau density vector and Wang-Liebau eccentricity parameters

M. M. Murshed, C. B. Mendive, M. Curti and T. M. Gesing

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Twinning is the key aspect of giant gypsum crystals in Naica

F. Otálora, D. Aquilano, M. Rubbo and J. M. García-Ruiz

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Application of δ-recycling to multidomain tts-microdiffraction: the ilerdite case

J. Rius, C. Frontera and O. Vallcorba

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HT phase transition in olivenite

S. C. Tarantino, M. Zema, A. M. Callegari, M. Boiocchi and M. A. Carpenter

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Synthesis and characterizations of new quaternary selenide Sn₄(In/Sb)₁₄Se₂₅

C.-S. Lee and G.-R. Chen

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Synthesis, structure and band structure calculation of the new sodium sulfido ferrates Na₂[FeS₂] and Na₇[Fe₂S₆]

P. Stüble and C. Röhr

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The biclinic crystal system – a hidden system in crystallography

H. Wang and J. Zhou

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Crystal structure of a new coordination polymer

M. Hamadene, M.E.-A. Benhacine, S. Bouacida and H. Merazig

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Calcite (CaCO₃) epitactic overgrowths on anhydrite (CaSO₄) cleavage surfaces

F.-D. Lurdes, I. Cuesta, J. M. Astilleros and M. Prieto

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High-pressure studies of [4]helicene-TCNQ complex

M. A. Dobrowolski, M. Piędzio and M. K. Cyrański

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Stability of (NH₄)₂V₃O₈ and Cs₂V₃O₈ fresnoites at high pressures

A. Grzechnik, H.-C. zur Loye, T.-Z. Ren and K. Friese

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High pressure synthesis of iron complex oxides in high oxidation state (Fe⁴⁺, Fe⁵⁺): mapping between localized and itinerant behavior

F. Li, D. J. Gawryluk, E. Pomjakushina and K. Conder

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Symmetry reduction in anti-perovskites at high pressure

M. B. Nielsen and M. Bremholm

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Re-determination of four CsCoPO₄ crystal structures from single-crystal X-ray diffraction data

M. Orlova, H. Krüger, V. Kahlenberg, D. Michailov and A. Orlova

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Two- and three-dimensional titanium phosphate materials: crystal structure and properties

S. Garcia-Granda, J. García-Glez, C. Trobajo, Z. Amghouz, S. A. Khainakov, C. O. Ania, J. B. Parra, A. A. Babaryk, I. da Silva and G. R. Castro

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Solid-gas carbonation of amorphous silicates: the origin of cosmic carbonates?

S. J. Day, S. P. Thompson and A. Evans

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Single-crystal high-pressure diffraction at the Advanced Light Source

C. M. Beavers, E. F. O'Bannon, A. Doran, M. Kunz and Q. Williams

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Deformation of single crystals of water ice VI

T. Boffa-Ballaran, A. S. Pakhomova and A. Kurnosov

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New cryohydrates of potential relevance to extra-terrestrial mineralogy

D. Fortes, I. Wood and K. Knight

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Advanced transmission electron microscopy for Li-ion battery cathodes

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Heterometallic single precursor of oxides for Na-ion battery cathode materials

B. Baichette and K. M. Fromm

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Molecular and crystal structures of aminoalanes and aminoboranes

T. Bernert, M. B. Ley, A. Bodach, J. Ruiz-Fuertes, M. Fischer, M. Felderhoff and C. Weidenthaler

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Structural design principles for close packed Na and Li solid-electrolytes built from mixed anion borane lattices

M. Brighi, P. Schouwink, Y. Sadikin and R. Cerny

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X-ray scattering analysis of the morphology of TiO₂ (B) nanoparticles

X. Hua, Z. Liu, P. G. Bruce and C. P. Grey

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Sn/C composite anode materials for high energy lithium/sodium ion batteries

S. Maharajan, N. H. Kwon and K. M. Fromm

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Temperature dependent structural studies of the oxygen ion conductor Pr_1.5Sr_0.5NiO_4+d investigated by single crystal neutron diffraction

S. R. Maity, M. Ceretti, M. Meven, J. Schefer, L. Keller, W. Petry and W. Paulus

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Crystal structure, microstructure and ionic conductivity of the cost-efficient sodium solid electrolyte Na₅YSi₄O₁₂

W. Münchgesang, D. Wagner, M. Motylenko, U. Langklotz, T. Nestler, A. Vyalikh, F. Meutzner, A. Rost, J. Schilm, T. Leisegang, V. A. Blatov, D. Rafaja and D. C. Meyer

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Experimental visualization of the Na diffusion paths in Na_0.7CoO₂, a prospective cathode material for Na-ion batteries

M. Medarde, M. Medarde, M. Mena, J. Gavilano, E. Pomjakushina, K. Kamazawa, V. Pomjakushin, D. Sheptyakov, B. Batlogg, H.-R. Ott, M. Mansson and F. Juranyi

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Advanced fuel cell component characterization by the development of in situ SAXS flow cell

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Anion packing and cation mobility in potential solid electrolytes Na₂B₁₂H_12-xI_x and (A₁A₂)B₁₂H₁₂ (A1 = Li, Na, A2 = Li, Na, K, Cs)

Y. Sadikin, P. Schouwink, M. Brighi and R. Černý

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Ionic liquids based on crown ethers as electrolytes for batteries

H. Yao and K. M. Fromm

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Can we predict Al ion conductors? A combination of crystallographic and energetic evaluation tools

F. Meutzner, T. Nestler, A. A. Kabanov, M. Zschornak, W. Münchgesang, T. Leisegang, V. A. Blatov and D. C. Meyer

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Diffraction and XAFS - the multi-purpose beamline KMC-2

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

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Crystallochemical analysis of ion conductivity in K⁺-oxygen containing inorganic compounds

Y. A. Timofeyeva, V. A. Blatov and N. A. Kabanova

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New electrochemical cells for operando neutron diffraction of battery materials

K. Edstroem, W. Brant and M. Roberts

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A new high-flux neutron backscattering spectrometer for research into the ns-dynamics of battery, fuel-cell and hydrogen storage materials

B. Frick and M. Appel

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Organic-inorganic hybrid perovskite CH₃NH₃PbI₃: structural consequences of water absorption

A. Arakcheeva, D. Chernyshov, M. Spina, L. Forró and E. Horváth

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Thermoelectric transport properties in magnetically ordered crystals

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Structural characterisation of Cu₂Zn(Sn_1-xGe_x)Se₄ by neutron diffraction

G. Gurieva, A. Franz and S. Schorr

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Luminescent copper(I) complexes with chelating N^N and P^P ligands and application in light-emitting electrochemical cells (LECs)

S. Keller, A. Prescimone, F. Brunner, E. C. Constable and C. E. Housecroft

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Structure and magnetocaloric properties of gadolinium borohydrides

P. Schouwink, E. Didelot, Y.-S. Lee, T. Mazet and R. Cerny

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XAS study of anatase TiO₂ doping with interstitial nitrogen and oxygen species

M. Ilkaeva, I. Krivtsov, E. Salas-Colera, R. Garcia, E. Diaz and S. Ordoñez

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In situ reduction of as-prepared γ-iron oxide nanoparticles

P. G. R. Garbus, J. Ahlburg, H. L. Andersen, L. Keller and M. Christensen

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HRXRD analysis of bonded Si/Si interface

Z. Balogh-Michels, K. Zweiacker, Y. Zhang, A. Jung, C. Flötgen, G. Chahine, A. Dommann, R. Erni, H. von Känel and A. Neels

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Synthesis, structures and luminescence properties of two gallium(III) complexes containing 5,7-dimethyl-8-hydroxyquinoline

O. T. Alexander, O. T. Alexander, M.-M. Duvenhage, A. Brink, P. Muller, H. C. Swart and H. G. Visser

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Phase transitions of silicon under dynamic and non-hydrostatic conditions

E.-R. Carl, J. Richter, A. N. Danilewsky, R. K. Vijayaraghavan, S. Kelly, P. McNally, Z. Konopkova and H.-P. Liermann

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On the stacking disorder of an organic acid

C. Czech, E. Alig, K. E. Johansson, J. Bats and M. U. Schmidt

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Neutron diffraction study of the deformation behavior of Mg-alloy-based composites

G. Farkas, K. Máthis, J. Pilch, P. Minárik and P. Lukáš

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Comprehensive analysis of disorder in NaLaF₄, an efficient up-conversion phosphor

R. Frison, T. Weber, T. Michels-Clark, M. Chodkiewicz, C. Hoffmann, A. Savici, A. Linden and H.-B. Bürgi

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Unraveling two-dimensional polymerization propagation from diffuse scattering

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

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Order change and phase's redistribution in single crystal of Ni-based superalloy during hard cyclic viscoplastic deformation

L. Kommel, B. N. Kodess and I. L. Kommel

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Relation between photoluminescence properties and cristalline structure of III-V semiconductor alloys grown by MOVPE

T. Prutskij, N. Makarov and G. Attolini

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Crystallographic investigation of photo-excited states in molecular crystals

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Structural disorder in a magnetic pyrochlore oxide

R. Sibille, T. Fennell, M. C. Hatnean, E. Lhotel, D. Keen, G. Balakrishnan and M. Kenzelmann

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Hysteresis in the solid-state phase transition in DL-Norvaline

J. Xu, A. Linden and H.-B. Bürgi

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Determination of the crystal structure, composition and water uptake of the mixed ionic-electronic conductor La_5.4W_1-xRe_xO_12-δ (0 ≤ x ≤ 0.2)

A. Fantin, T. Scherb, J. Seeger, G. Schumacher, U. Gerhards, M. E. Ivanova, W. A. Meulenberg, R. Dittmeyer and J. Banhart

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Nanoscale order in the frustrated mixed conductor La_5.6WO_12-δ

T. Scherb, S. A. J. Kimber, C. Stephan, P. F. Henry, A. Fantin, G. Schumacher, J. Seeger, J. Just, A. H. Hill and J. Banhart

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Identifying the correct metal atom in pairs of crystal structures of coordination compounds by aspherical-atom refinement

C. M. Wandtke, M. Weil, J. Simpson and B. Dittrich

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Charge density and disorder in Al₂Ru

H. Borrmann, M. Wedel, L. Akselrud, M. Kohout, Y.-S. Chen, T. Koritsanszky and Y. Grin

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Vitamin C revisited

N. T. Johnson and M. R. Probert

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Charge density study of distorting tetrahedral and octahedral Cu(II) complexes

Ai Wang and U. Englert

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Structure determination of coordination polymers of [Co(II)(Htrz)Cl₂] by powder X-ray diffraction and X-ray absorption spectroscopy

I-J. Hsu, B.-H. Chen, Y.-C. Chuang, L.-Y. Jang, J.-M. Chen, J.-J. Lee and J.-F. Lee

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Interplay of structural complexity and magnetism in Pr₂NiO_4+δ single crystals

S. Mishra, J. Schefer, L. Keller, M. D. Frontzek, M. Ceretti and W. Paulus

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Electron density analysis in quantum magnets

R. Scatena, L. H. R. Dos Santos, A. Lanza, N. Casati, B. Wehinger, C. Rüegg, M. Kubus, K. Krämer, L. Keller, T. Fennell, A. Biffin and P. Macchi

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Structural and magentoelectric study of triethylmethylammonium tetrachloroferrate(III)

M. Vrankić, S. Burazer, Z. Jagličić, A. Šantić and J. Popović

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Investigation on the low temperature distorted phase of MgCr₂O₄

S. Gao, O. Zaharko, T. Fennell, V. Tsurkan and C. Rueegg

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Mn(H₂O)_1.5(C₁₄H₈O₄), a magnetic MOF with a double inorganic sub-network

M. Francois and R. Sibille

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Two-shell nanoclusters in intermetallic compounds: beyond the icosahedral core

T. G. Akhmetshina and V. A. Blatov

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Brick tiling

S. I. Ben-Abraham and D. Flom

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First surface structure determination of a quasicrystalline approximant using combined surface X-ray diffraction and ab initio calculations

E. Gaudry, C. Chatelier, R. Felici, J. Drnec, M. de Boissieu, G. Beutier, L. S. Loli, G. McGuirk, M.-C. de Weerd, J. Ledieu and V. Fournée

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A complex pseudo-decagonal quasicrystal approximant solved by the strong reflections approach and refined against rotation electron diffraction (RED) data

S. Hovmöller, D. Singh, B. Grushko, W. Wan, Y. Yun and X. Zou

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New binary and Cd-substituted barium mercurides: BaHg₃, Ba₃(Hg/Cd)₁₁ and Ba₇(Hg/Cd)32

C. Röhr and M. Wendorff

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Two-dimensional oxide quasicrystals from perovskites

S. Förster, S. Schenk, K. Meinel, R. Hammer, F. Schumann and W. Widdra

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New approach to phasonic Debye-Waller factor

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

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Structural complexity and O^2- ordering in Pr_2-xSr_xNiO_4+δ studied by single crystal X-ray diffraction

R. Dutta, A. Maity, M. Ceretti, A. Villesuzanne and W. Paulus

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The mystery of the AuIn 1:1 phase

L. C. Folkers and S. Lidin

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ErCu_0.5Ga_3.5 – a (3+1)D-incommensurately modulated variant of the BaAl₄ type

M. S. Henriques, Y. Verbovytskyy, V. Petříček, M. Dušek, V. Kinzhybalo and A. P. Gonçalves

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Staging superstructures in high-Tc Sr/O co-doped La_2-xSr_xCuO_4+y

P. J. Ray, N. H. Andersen, F.-C. Chou, T. B. S. Jensen, H. E. Mohottala, C. Niedermayer, B. O. Wells, M. von Zimmermann and L. Udby

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When alternative layer stackings cause commensurate structures to co-exist the interpretation of the diffraction data need not be unique

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Influence of the oxygen concentration on crystal growth and structure of the BaCuSi₂O_6±δ and Ba_1-xSr_xCuSi₂O_6±δ spin dimer compounds

N. van Well, P. Puphal, B. Wehinger, M. Kubus, D. Chernyshov, D. Sheptyakov, F. Ritter, W. Assmus, C. Krellner, J. Schefer and C. Rüegg

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Complete decoupling of magnetic order and superconducitvity in a conventional superconductor

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Looking for the potential in digital large-angle electron diffraction patterns

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Ni-rich phases identification in GaAs nanowire devices by mean of electron diffraction tomography

J. David, F. Rossella, M. Rocci, M. Gemmi, D. Ercolani, L. Sorba, F. Beltram and S. Roddaro

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Improved accuracy of unit-cell determination for rotation electron diffraction data

B. Wang, S. Hovmöller, X. Zou and W. Wan

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Structural characterisation of complex zeolite structures using electron crystallography

H. Xu, J. Shin, P. Guo and X. Zou

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Molecular structure, FT-IR and UV-Vis spectra, NBO, NPA and Fukui function analysis of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Z. Demircioǧlu, O. Büyükgüngör and C. A. Kaştaş

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Spontaneous reduction of polydispersity and self-healing colloidal crystals

U. Gasser, A. Scotti, E. S. Herman, M. Pelaez-Fernandez, J. Han, A. Menzel, L. A. Lyon and A. Fernandez-Nieves

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Theoretical insights into the Rh···Rh interactions

F. G. Groenewald and A. Roodt

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The crystalline sponge method for the unambiguous structural determination of non-crystalline compounds: reproducibility, reliability and versatility

L. M. Hayes, C. E. Knapp, N. J. Press, D. A. Tocher and C. J. Carmalt

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Inner and outer electrical field and dipole moment of a polar molecular crystal

R. Hesterberg, P. Macchi and J. Hulliger

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Molecular interactions in crystal packing of dipeptide gels

A. Holzheu, K. M. Fromm, A. Crochet and V. Trappe

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Crystal structure of the one-dimensional coordination polymer [Fe(ebtz)₂(CH₃CN)₂](BF₄)₂·2CH₃CN

M. Książek, R. Bronisz, M. Weselski and J. Kusz

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Quantitative estimate of cohesion forces

M. Kaźmierczak and A. Katrusiak

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Force field prediction of a reversal transition in molecular crystals

K. Brahimi and J. Hulliger

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Halogen-halogen, halogen-oxygen, and dipolar interactions in a series of Re(I)(CO)3 complexes with halogen-substituted nitrogen-donor ligands

R. Kia and P. R. Raithby

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Insights into solution and solid-state coordinative properties of tantalum(V) and niobium(V) metal centres

R. Koen, H. G. Visser, A. Roodt and J. T. Nel

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Temperature structural studies of spin crossover one-dimensional coordination polymer [Fe(4-amino-1,2,4-triazole)₃]SO₄

J. Kusz, R. Bronisz, K. Drabent, A. Fitch, M. Zubko, M. F. Rudolf and M. Weselski

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Atom interaction propensities between atom types in crystal packings assessed by Hirshfeld surface analysis. The best partners and behaviors of several chemical functions, including oxygen, hydrogen, halogens and water are investigated

C. J. P. Jelsch

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π–π Stacking motifs in dialkylbis{5-[(E)-2-aryldiazen-1-yl] 2-hydroxybenzoato}tin(IV) complexes

A. Linden and T. S. Basu Baul

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Large supramolecular assemblies of a bowl-shaped host

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Changes of LLT1, a ligand for human NKR-P1, with varied glycosylation and crystallization conditions

T. Skálová, J. Bláha, K. Harlos, J. Dušková, T. Koval', J. Stránský, J. Hašek, O. Vaněk and J. Dohnálek

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A three-pronged approach to strong halogen bonds – crystallographic, solution and computational study of N-halosuccinimide-pyridine complexes

V. Stilinović, G. Horvat, T. Hrenar, V. Nemec and D. Cinčić

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β-Diketones and their derivatives in Rh(I) dicarbonyl and phosphine complexes

G. J. S. Venter, M. A. E. Elmakki and J. A. Venter

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Luminescence study of anthracene derivatives and their complexes with silver

N. Voutier, J. Chen and K. M. Fromm

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Towards an understanding of hydrate formation

A. Bajpai and M. J. Zaworotko

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Theoretical and experimental investigation of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol

O. Büyükgüngör, Z. Demircioǧlu and C. Albayrak

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Charge density analysis of intermolecular interactions in the crystal structures of two molecular complexes of p-hydroxybenzoic acid

M. Kubicki and A. Owczarzak

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Gemfibrozil chain conformation and crystal packing requirements

C. H. Schwalbe, M. Ramirez, B. R. Conway and P. Timmins

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Comparison of hydrates of 4,6-diaminopyrimidine with selected dicarboxylic acids (oxalic, malonic, succinic, glutaric and adipic)

J. Fábry, I. Matulková, J. Mathauserová, I. Němec and I. Císařová

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Crystal engineering: from form to function

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Quantifying intermolecular interaction energies in organic clathrates at high pressure

E. Eikeland, S. R. Madsen, M. K. Thomsen, J. Overgaard, M. A. Spackman and B. B. Iversen

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q-GRID: a new method to calculate lattice and interaction energies for molecular crystals from electron densities

J. A. van den Ende, N. J. J. de Klerk, J. van de Haar, R. Bylsma, P. Grančič, G. A. de Wijs, H. M. Cuppen and H. Meekes

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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures

I. Sugden, C. Adjiman and C. Pantelides

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Stabilization of dynamically unstable cystal structures in the decoupled anharmonic mode approximation (DAMA)

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Structural characterization of various salts of trospium: from small change of anion to huge unit cell

M. Babor, E. Skořepová and J. Čejka

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Rhenium monomers versus manganese dimers – what is driving the linkage?

A. Brink, P. P. Mokolokolo, H. G. Visser and A. Roodt

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A thermal gradient approach towards polymorph selection in thin films

B. Chattopadhyay and Y. H. Geerts

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Re-investigating the structures of trans-[Cu(NO₃)₂(en)₂] and trans-[Cu(NO₃)₂(pn)₂]; tales of twinning and a reversible phase change leading to a new polymorph

M. R. J. Elsegood, C. L. Carpenter-Warren and M. Kose

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Cocrystal systems of cyanopyridines and carboxylic acids

D. Enkelmann, G. Lipinski and K. Merz

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Dehydration of paroxetine hydrochloride forms I and II

L. Fábián, M. F. Pina, S. J. Day, A. Baker, C. C. Tang, M. Zhao and D. Q. M. Craig

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New cocrystals of flurbiprofen and proline: structural effect of enantiomorphism

J. L. A. F. Silva, P. P. Santos, V. André and F. Galego

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X-ray structural analysis of sodium salt of acetylsalicylic acid

M. Dědová and J. Čejka

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Temperature-induced single-crystal-to-single-crystal polymorph transformation in cadmium(II) trimer with pyridine-4-propanamide

B.-M. Kukovec, I. Kodrin and M. Đaković

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Polymorphism, what it is and how to identify it

S. M. Caba, J.-P. Brog, C.-L. Chanez, A. Crochet and K. M. Fromm

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Lead(II) acetate: anhydrous polymorphs, hydrates and by-products. Room temperature phosphorescence

F. J. Martinez-Casado, M. Ramos-Riesco, J. A. Rodríguez-Cheda and F. Cucinotta

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Can ionic liquids be the key for pharmaceutical polymorphic control? Gabapentin as a case study

I. C. B. Martins, M. T. Duarte, L. M. Mafra and L. C. Branco

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Agomelatine phosphate: salt or co-crystal?

E. Skořepová, M. Hušák, L. Ridvan and T. Hanyková

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Structural characterization of tenofovir disoproxil fumarate Form I using X-ray and electron diffraction and a study of its conversion to related solid forms

V. Sládková, E. Skořepová, J. Čejka, O. Dammer, B. Kratochvíl, P. Brázda and J. Rohlíček

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While you were screening...

E. Nauha, L. Adriaenssens, N. Blagden and I. Scowen

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The exciting life of a small adenine molecule

D. S. Jung, T. Stolar, S. Lukin, G. Horvat, J. Pozar, G. M. Day, M. Rubcic, I. Biljan and I. Halasz

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Crystalline forms of dihydroergocornine salts

R. Zajicova, J. Cejka and A. Jegorov

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The ISX stage: a novel home-lab solution for automated screening of crystallization plates

S. Freisz and V. Smith

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Oleanolic acid: a case study of the control and suppression of solvate crystals and its potential for chiral resolution

R. Yip, T.-h. Nguyen, Y. Zhang, H. H. Y. Sung and I. D. Williams

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From zero to three dimensions - the structural diversity of polyoxometalate catalysts

K. D. von Allmen, A. Linden and G. R. Patzke

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Towards understanding solvent-mediated conformational polymorphism

A. Udvarhelyi and G. Woollam

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Syntheses and crystal structures of transition-metal bromide complexes with pyridine-type ligands: [MBr₂(3-cypy)₄] and [MBr₂(3-cypy)₂]_n

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

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Crystal structure determination of two novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine and -thiadiazole derivatives by XRPD method

F. B. Kaynak, G. Gündoǧdu, M. Müller and S. Özbey

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New polynuclear Re-M cyanide complexes (M = Cu, Ag)

M. K. Krawczyk, R. Bikas and M. S. Krawczyk

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Disappearing superstructure in crystals of pentaphosphaferrocene-based supramolecules

E. V. Peresypkina, A. V. Virovets and M. Scheer

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Zn(II) and Cu(II) coordination polymers based on anthracene ligands: luminescence and antimicrobial properties

S. I. Vasylevskyi and K. Fromm

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Giant pentaphosphaferrocene-based supramolecules as molecular containers

A. V. Virovets, E. V. Peresypkina and M. Scheer

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Small-angle neutron diffraction on the vortex lattice of Type II superconductors

J. L. Gavilano, J. White, S. Gerber, N. Galvan, B. Biswas, D. Mazzone, E. Forgan and H. Kawano-Furukawa

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Alien features: in superspace, no one can hear you scream...

A. L. Thompson and K. E. Christensen

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Crystallization in situ, structural investigation, physicochemical properties of azetidine cocrystals with water

G. Cichowicz, L. Dobrzycki, M. K. Cyrański and R. Boese

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Mixed metal multinuclear Cr(III) cage compounds and coordination polymers based on unsubstituted phenolate: design, synthesis, mechanism, and properties

A. Crochet, J.-P. Brog and K. M. Fromm

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Fabrication of new MOFs via rational design of the organic building block

R. Dey and S. A. Bourne

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Ferrocene derivatives as potential mechanophores for stimuli-responsive materials

M. Di Giannantonio and K. M. Fromm

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Multitopic precursors for oxide materials' synthesis

A. Finelli, A. Crochet and K. M. Fromm

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Co-crystals of 5,6-dimethyl-2-thiouracil: further proof of the robustness of the ADA–DAD N–H···O/N–H···N/N–H···S synthon

W. M. Hützler and E. Egert

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New easily synthesisable and modifiable organic materials for applications in luminescent devices

S. E. Kutyła, M. Piędzio, K. N. Jarzembska, R. Kamiński, M. K. Cyrański and D. T. Gryko

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4,2':6',4'' and 3,2':6',3''-Terpyridine ligands – coordination polymers with discrete, up to three-dimensional assemblies

Y. M. Klein, A. Prescimone, C. E. Constable and E. C. Housecroft

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Self-organization of para-sulfonatocalix[n]arenes and selected aromatic amines in heteromolecular crystals: structural studies

B. Leśniewska, K. Suwińska and A. W. Coleman

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pH-Dependant crystalline forms of pyridoxal – a comparative crystallographic and theoretical study

P. H. Marek, M. Ciemny, I. D. Madura, M. Ogryzek and A. Chylewska

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Structural and spectroscopic investigations of cyclobutylamine and cyclobutylamine hydrates

K. Pruszkowska, L. Dobrzycki, M. K. Cyrański and R. Boese

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Using matched molecular structures in the Cambridge Structural Database for crystal engineering

A. M. Reilly, I. Giangreco, J. C. Cole, G. P. Shields, N. Feeder and C. R. Groom

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Rational engineering of protein surfaces to improve crystallization while preserving solubility

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3-Pyrroline hydrates: in situ crystallization and structural investigations

P. Rzepinski, L. Dobrzycki, M. K. Cyrański and R. Boese

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Separation of alcohol isomers by host-guest chemistry

N. Sykes, L. R. Nassimbeni, H. Su, S. A. Bourne and E. Weber

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Structural chemistry of piperidine hydrates

P. Socha, L. Dobrzycki, M. K. Cyrański and R. Boese

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Selective encapsulation of neutral molecules by endo-functionalized molecular tubes

A. Valkonen, W. Jiang and K. Rissanen

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Coordination frameworks of tetrakis[meso-(3,5-biscarboxyphenyl)]-metalloprphyrins with polynuclear metallic nodes

I. Goldberg and B. K. Tripuramallu

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Martensitic solid-to-solid transitions in amino acid crystals: what insight can simulations bring to the table?

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Single-crystal structures and spectroscopic analysis in metal complex dynamics

A. Roodt, H. G. Visser, A. Brink, M. Schutte-Smith, P. Mokolokolo, D. V. Kama, A. Frei and R. A. Alberto

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What happens when thermal motion is frozen? A case study of polymorph stabilities for gallic acid monohydrate

I. Sovago, A. Hoser, A. Lanza and A. Madsen

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Solvent-free solid-state synthesis of lanthanide complexes monitored by in situ XRPD

L. Guenee, B. Golesorkhi and C. Piguet

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Dynamic temperature-rate dependent in situ dehydration of cavansite (Ca(VO)(Si₄O₁₀)·4H₂O)

M. Fisch, G. Cametti, T. Armbruster and N. Casati

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Red-light activated photoCORMs of Mn(I) species bearing symmetric substituted 2,2'-azopyridines

E. Kottelat, A. Ruggi and F. Zobi

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Focusing-optics laser assembly for modern photocrystallography: technical design and performance

R. Kamiński, S. E. Kutyła and K. N. Jarzembska

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Revisiting the structure and synthesis of technetium heptoxide

D. Mast, B. C. Childs, K. Lawler, H. Braband, F. Poineau, K. R. Czerwinski and A. P. Sattelberger

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Mechanisms of mechanochemical salt formation by in situ real time X-ray powder diffraction

A. A. L. Michalchuk, I. A. Tumanov, S. A. J. Kimber, E. V. Boldyreva and C. R. Pulham

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Spontaneity of heterogeneous (solid/gas) chemical reactions: theoretical study of dimensionality changes induced by ammonia in zinc phosphates

F. J. Rey-Garcia and S. García-Granda

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Synthesis of new functional, catalytic materials by thermal decomposition of Ag(I)/Yb(III) bimetallic coordination networks

K.-N. Truong and U. Englert

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Controlled stepwise synthesis of a Cu MOF: from magnesium precursor to mesoporous material

Q. Guo and U. Englert

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Metal-hydride organic frameworks (HOF) - new solids for gas adsorption and separation

S. Burazer, J. Popović, A. Meden, A. Gierlinger, Y. Filinchuk and R. Cerny

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New high-symmetry layered cocrystal of tetranuclear zinc benzoate

E. Kováts, G. Bortel, E. Jakab and S. Pekker

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Alternatives to "co-crystal–salt" transitions in glycine co-crystals at low temperature and high pressure: two new examples as a follow-up to a glycine–glutaric acid study

E. A. Losev, B. A. Zakharov and E. V. Boldyreva

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Synthesis, structures and luminescence properties of metal-organic frameworks based on lithium lanthanide and terephthalate

M. S. M. Abdelbaky, Z. Amghouz, S. García-Granda and J. R. García

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Testing soft donor-acceptor intermolecular interactions with high pressure

F. Montisci, A. Lanza, N. Casati and P. Macchi

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Ab initio crystal structure determination, thermal behaviour, and magnetic characterization of a new nickel coordination polymer based on carboxyethylphosphonic acid and 4,4'-bipyridine

R. Mendoza-Meroño, E. Fernández-Zapico, I. da Silva, J. Montejo-Bernardo, D. Martínez-Blanco, S. García-Granda and J. R. García

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Structure-versus-luminescence reversibility and solvent adsorption properties of a three-dimensional porous supramolecular metal–organic framework studied by synchrotron X-ray powder diffraction

H.-S. Sheu, Y.-C. Chuang, C.-K. Chang, C.-C. Wang, G.-B. Sheu, M.-L. Ho, R.-H. Liao and G.-H. Lee

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Magnesium imidazolate – a first porous zeolitic imidazolate framework with alkali and alkaline earth metals

D. A. Safin, K. Robeyns and Y. Filinchuk

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High-pressure guest-included phase transitions, amorphisation and negative linear compressibility on a porous copper-based metal organic framework

C. J. McMonagle, P. Comar, E. K. Brechin, M. R. Warren, D. R. Allan and S. A. Moggach

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Crystal structures of novel polydentate N,O-ligands

S. Todorova, V. Kurteva, B. Shivachev and R. P. Nikolova

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Symmetry in MOF synthesis: a new network topology from a heterotritopic linker

P. Urban, N. R. Catarineu, M. B. Morla and O. M. Yaghi

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Reticular synthesis and structural trends of novel Cd(II) coordination polymers based on N-donor bridging ligand

M. Zahedi and U. Englert

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A flexible interpenetrated pcu coordination network formed by mixed ligands

M. Shivanna, Q.-Y. Yang and M. J. Zaworotko

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Synthesis of Ag@SiO₂ nanorattles for controlled Ag⁺ release

S.-L. Abram and K. M. Fromm

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Dual-responsive lipid nanotubes: two-way morphology control by pH and redox effects

L. T. Yildirim, H. Unsal, J. Schmidt, Y. Talmon and N. Aydogan

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Design of polymer-silver nanocomposites for biomedical applications

M. P. L. Tan and K. M. Fromm

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Preparation and characterization of 2-(4H-1,2,4-triazol-4-yl)phenol crystals by hydrothermal method

A. Azadbakht and A. R. Abassi

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Time-resolved crystallography from femtoseconds to microseconds at the laser-driven X-ray plasma source in ELI beamline

B. Angelov and J. Andreasson

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Time-resolved local dynamics measurement of supersaturated solution by diffracted X-ray tracking

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From micromolecules' to macromolecules' structural dynamics properties: ultrafast chiroscopy with synchrotron and free-electron laser radiation

S. A. Techert, S. Thekku-Veedu, S. Bari, R. Boll, Z. Yin, D. Storozhuk, P. Busse and D. Raiser

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Three-dimensional energy dispersive detector (pnCCD) for ultra-hard X-rays Laue diffraction: in situ analysis of lattice deformation in polycrystalline copper

A. Abboud, J. Keckes, M. Shokr, A. Tosson, L. Strüder, M. Klaus, C. Klaus and U. Pietsch

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Structure determination and charge density analysis of nanostructured, disordered MoS₂-based layered compounds with organic cations

A. S. Goloveshkin, A. A. Korlyukov, N. D. Lenenko, A. S. Golub and I. S. Bushmarinov

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X-ray scattering–based studies of nano/bio-structures with hierarchical order for nanomedicine applications

C. Giannini, D. Altamura, D. Siliqi, T. Sibillano, L. De Caro, S. Pastore and M. Ladisa

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Anomalous X-ray diffuse scattering from nanoparticles in single-crystalline Ti alloys

V. Holý, J. Smilauerova, D. Kriegner and P. Harcuba

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Multiple Bragg reflections of neutrons accompanying a strong allowed reflection at a constant neutron wavelength

P. Mikula, M. Vrána, J. Šaroun and J. Čapek

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Neutron scattering investigations of microstructure in Al-Zn-Mg-Cu alloy prepared by spark plasma sintering

V. Ryukhtin, P. Málek, P. Beran, P. Strunz and O. Molnárová

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The high-energy material science and high-resolution diffraction beamlines at PETRA III

D. Thomas, O. Gutowski, F. Bertram, R. Kirchhof, K. Permual, A.-C. Dippel, G. Bussone, A. Sarma and U. Rütt

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Neutron diffraction on methane and hydrogen hydrates under high pressure

U. Ranieri, L. E. Bove, S. Klotz, T. C. Hansen, M. M. Koza, P. Gillet, D. Wallacher, A. Falenty and W. F. Kuhs

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FALCON - a Laue diffractometer for ambient and non-ambient neutron structural analysis

M. Tovar, L. Diestel, H.-J. Bleif, K. Fritsch, K. Habicht, D. Wallacher, G. N. Iles and S. Schorr

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News from the Swiss Spallation Neutron Source SINQ: diffraction at non-ambient conditions

C. Rüegg, R. Sibille, J. Schefer, V. Pomjakushin, D. Sheptyakov, L. Keller, E. Canevet, T. Panzner and O. Zaharko

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Advances in the X-ray rotation-tilt technique

J. Bauch, S. Enghardt and M. Heckert

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Investigation of thermal stability of Cu/W multilayers by in situ X-ray diffraction

C. Cancellieri, F. Moszner, M. Chiodi, S. Yoon, D. Ariosa, J. Janczak-Rusch and L. Jeurgens

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An add-on device for automated in situ screening

A. Criswell, C. Acheson, P. Le Magueres, T. Hendrixson, C. Yang, Z. Zijian and J. D. Ferrara

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Enol-imine/keto-amine tautomerism of (E)-4-[(2-hydroxybenzylidene)amino]phenyl benzenesulfonate

M. Dinçer, N. Özdemir, R. Kaǧıt and O. Dayan

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Thermal polymorphism and decomposition of M(BH₄)₂ (M = Sr, Ba and Eu) studied by in situ XRPD, FTIR and DFT calculations

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The application of silver X-rays in single-crystal diffraction

A. Griffin and F. White

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Solid-state reactivity explored in situ by synchrotron radiation on single crystals of SrFeO_2.5 during electrochemical oxygen intercalation

A. Maity, R. Dutta, B. Penkala, M. Ceretti, A. Letrouit-Lebranchu, D. Chernyshov and W. Paulus

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Synchrotron experiments in large-volume presses at high pressure and high temperature at different spinels

C. Lathe, M. Wehber and J. Lauterjung

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New facility for long-duration experiments at Diamond Light Source

C. A. Murray, J. Potter, S. J. Day, A. R. Baker, S. P. Thompson, J. Kelly, C. G. Morris, S. Yang, H. Kennedy and C. C. Tang

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Characterization of amorphous high-surface area magnesium carbonate (Upsalite) using laboratory diffractometer

O. Narygina, M. Sommariva, S. Frykstrand and J. Forsgren

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Formation and high-temperature stability of metastable (Cr,Zr)₂O₃/(Zr,Cr)O₂ nanocomposites

D. Rafaja, C. Wüstefeld, G. Abrasonis, S. Bräunig, C. Baehtz, M. Dopita, M. Krause and S. Gemming

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Structural response of melt-spun poly(3-hydroxybutyrate) fibers to heat and stress investigated by wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS)

F. A. Reifler and R. Hufenus

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STOE InSitu HT2 – a new in situ reaction chamber in Debye-Scherrer geometry

T. Hartmann and S. Correll

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Comparative analysis of ex situ and in operando X-ray diffraction experiments for lithium insertion materials

S. Schmid and W. R. Brant

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PHOENIX: a tender-energy beamline for in situ X-ray studies

C. N. Borca, R. Wetter, C. Frieh, K. Henzler, J. Xto, M. Janousch and T. Huthwelker

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Cooperation or competition? Multiprobe PDF analysis of local and long-range instabilities in A-site doped SrTiO₃

S. Checchia, M. Scavini, M. Brunelli, M. Coduri and M. Allieta

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Analysis of short-range phenomena in novel materials using the PDF method

P. Hans, R. B. Neder, N. Hayati-Roodbari, P. Kautny and K. Hradil

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In situ measurements of average and local structures in hydrogen gas environment at BL22XU in SPring-8

A. Machida, N. Maejima, T. Watanuki, H. Kim, K. Sakaki and Y. Nakamura

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Diffuse scattering analysis of sodium fluorosilicate

E. Stronks, H.-B. Bürgi and A. Linden

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Diffuse scattering in the high Tc superconductor, HgBa₂CuO_4+δ.

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Measurement and calculation of thermal diffuse scattering of molecular crystals: a case study of the anti-tuberculosis drug pyrazinamide

A. Ø. Madsen, N. Wahlberg and A. Bosak

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X-ray diffraction studies of crystal structure and strain distribution in nanowires

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Structural investigation of mullite-type Al₄B₂O₉ by electron diffraction

H. Zhao, K. Hoffmann, Y. Krysiak, B. Barton, H. Schneider, T. M. Gesing, R. X. Fischer and U. Kolb

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Current status of microfocus X-ray sources for chemical and biological crystallography

J. Graf, H. Ott, T. Stuerzer, S. Freisz, A. Kleine, J. Wiesmann and C. Michaelsen

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Two-dimensional spherical-polar visualization of data completeness using equal-volume units of reciprocal space

J. Foadi and G. Evans

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Advances in data quality in area-detector diffraction experiments

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On the application of leverage analysis to parameter precision using area-detector strategies

P. Parois and R. I. Cooper

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XtaLAB Synergy: fast, precise, intelligent

F. J. White, A. Griffin, D. Cruickshank, M. Meyer and D. Kucharczyk

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Topological analysis of self-catenated motifs in coordination networks

A. A. Garin, E. V. Alexandrov, D. M. Proserpio and V. A. Blatov

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The taxonomy of rod-packing coordination networks (CNs)

A. V. Goltsev, E. V. Alexandrov, V. A. Blatov and D. M. Proserpio

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DSR - modelling disorder with new GUIs for SHELXLE and OLEX2

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Selection of most promising hypothetical zeolite frameworks for the synthesis of new zeolites

E. D. Kuznecova and O. A. Blatova

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Reduction by deduction – how to prioritize crystallization experiments

M. Pillong, C. Marx, J. Wicker, R. Cooper and T. Wagner

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Crystal structure, Hirshfeld surfaces and DFT computation of (E)-(5-methylfuran-2-yl) (morpholino) methanone oxime

E. Temel, A. Demircan and M. Çolak

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Modern web technologies as tools in teaching crystallographic group theory

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Crystallography through children's literature: The Curious Monster book series

L. Roces and S. García-Granda

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X-ray powder diffractometry in the study of heritage objects from Polish museums

A. Rafalska-Lasocha, M. Grzesiak-Nowak and W. Łasocha

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Growing single crystals using thermal recrystallization

P. P. Nievergelt and B. Spingler

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Franciscan Brixy, the first Laue's follower in Croatia

S. Popović and B. Hanžek

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Advances

Recently published Advances articles are given below.

The quaternion-based spatial-coordinate and orientation-frame alignment problems A. J. Hanson (2020). Acta Cryst. A76, 432-457.

Wedge reversion antisymmetry and 41 types of physical quantities in arbitrary dimensions V. Gopalan (2020). Acta Cryst. A76, https://doi.org/10.1107/S205327332000217X.

Texture corrections for total scattering functions A. Cervellino & R. Frison (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320002521.

Isotopy classes for 3-periodic net embeddings S. C. Power, I. A. Baburin & D. M. Proserpio (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320000625.

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Debye scattering equation

Mathematical crystallography

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