Session Overview |
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9:00am - 9:50am | KN-34: Fabrication and Characterization of Inhomogeneity-free Polymer Gels Location: Club A Session Chair: Marijana Đaković Mitsushiro Shibayama |
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ID: 404
/ KN-34: 1
Plenary and keynote Invited lecture to session Keywords: polymer gels. tetra-PEG gel. small angle neutron scattering. random phase approximation Fabrication and characterization of inhomogeneity-free polymer gels 1Comprehensive Research Organization for Science and Society, Tokai, Japan; 2The University of Tokyo, Kashiwa, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=58
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9:00am - 9:50am | KN-35: The Science of Symmetry Breaking Location: Terrace 2A Session Chair: Oksana Zaharko Harold Stokes |
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ID: 1224
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Plenary and keynote Invited lecture to session Keywords: representation theory, phase transitions The science of symmetry breaking: A personal journey Brigham Young University, Provo, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=59
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9:00am - 9:50am | KN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity Location: Terrace 2B Session Chair: John Richard Helliwell Loes Kroon-Batenburg |
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ID: 1569
/ KN-36: 1
Plenary and keynote Invited lecture to session Keywords: raw diffraction data, metadata, FAIR Metadata and checkCIF for raw diffraction data and their role in realising crystallographic science objectivity Utrecht University, Utrecht, The Netherlands External Resource: https://www.xray.cz/iucrv/vidp.asp?id=29
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9:50am - 10:20am | Morning break 7: Coffee/tea Location: Exhibition and poster area |
10:20am - 12:45pm | MS-89: Fragment Screening, LCP, and Automation Location: Club B Session Chair: Alice Douangamath Session Chair: Lisa J. Keefe Invited: Martin Noble (UK), Kenton Longenecker (USA) |
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10:20am - 10:25am
ID: 1819 / MS-89: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1871 / MS-89: 2 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: FBDD, fragments Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha AbbVie, North Chicago, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=603
10:55am - 11:25am
ID: 1571 / MS-89: 3 Biological and macromolecular crystallography Invited lecture to session MS: Fragment screening - 1 project, 100 datasets Keywords: fragment screening; anomalous scattering; protein-protein interaction; phasing FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping Newcastle University, Newcastle upon Tyne, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=604
11:25am - 11:45am
ID: 495 / MS-89: 4 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets, Automation in bio-crystallography: tools, perspectives and applications Keywords: crystal harvesting; acoustic droplet ejection; crystal mounting; automation; crystallography; microcrystals; high-throughput screening; drug discovery. Using sound pulses to solve the crystal harvesting bottleneck 1Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; 2Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; 3Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; 4Department of Biology, York College of Pennsylvania, York, PA 17403, USA; 5Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; 6Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; 7Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; 8Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; 9Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil External Resource: https://www.xray.cz/iucrv/vidp.asp?id=605
11:45am - 12:05pm
ID: 1031 / MS-89: 5 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: Lipidic cubic phase, Membrane proteins, Serial Crystallography, Fragment screening High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening 1National Physical Laboratory, Teddington, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; 3Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK External Resource: https://www.xray.cz/iucrv/vidp.asp?id=606
12:05pm - 12:25pm
ID: 1340 / MS-89: 6 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation Keywords: Oxireductase, fragment-based drug discovery, antibacterials, drug resistance, protein dynamics Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents 1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; 2Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; 3Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; 4Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=607
12:25pm - 12:45pm
ID: 864 / MS-89: 7 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: crystallographic fragment screening, compound library, structure-based drug design Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries 1Helmholtz-Zentrum Berlin, Macromolecular Crystallography; 22 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; 3MAX IV Laboratory, BioMAX; 4Helmholtz-Zentrum Berlin, Department Sample Environment External Resource: https://www.xray.cz/iucrv/vidp.asp?id=608
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10:20am - 12:45pm | MS-90: Structure solution and poorly crystalline materials Location: Terrace 2A Session Chair: Angela Altomare Invited: Martin Schmidt (Germany), Katharine Page (USA) |
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10:20am - 10:25am
ID: 1820 / MS-90: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 622 / MS-90: 2 All topics Invited lecture to session MS: Structure solution and poorly crystalline materials Keywords: Structure determination from powder data, organic compounds, wrong crystal structures, Rietveld refinement, pair-distribution function refinement Wrong organic crystal structures solved and refined from powder data Goethe Universitaet, Frankfurt am Main, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=609
10:55am - 11:25am
ID: 1300 / MS-90: 3 Materials and minerals Invited lecture to session MS: Structure solution and poorly crystalline materials Keywords: x-ray diffraction, neutron diffraction, pair distribution function, catalysts, complex oxides Probing Chemical Short-range Order and other Nanoscale Motifs in the Solid State University of Tennessee, Knoxville, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=610
11:25am - 11:45am
ID: 926 / MS-90: 4 Materials and minerals Oral/poster MS: Structure solution and poorly crystalline materials, Nanocrystalline materials, Disordered materials: spectroscopic and scattering techniques Keywords: Multiscale structures, polymers and fibrous materials, combined SAXS and WAXD Multiscale structural decoding of fibrous materials by SAXS and WAXD Empa, Materials Science and Technology External Resource: https://www.xray.cz/iucrv/vidp.asp?id=611
11:45am - 12:05pm
ID: 1309 / MS-90: 5 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: macromolecule, polymer, SAXS, XAFS, amorphous Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles National Institute of Standards and Technology, Gaithersburg, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=612
12:05pm - 12:25pm
ID: 1034 / MS-90: 6 Materials and minerals Oral/poster MS: Materials for energy conversion and storage, Structure solution and poorly crystalline materials, Disordered materials: spectroscopic and scattering techniques Posters only: Structure and phase transitions in advanced materials Keywords: liquid crystals; fluctuation scattering; disorder Understanding Order and Correlation in Liquid Crystals by Fluctuation Scattering 1RMIT University, Melbourne, Australia; 2Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Australia; 3La Trobe Institute for Molecular Science, La Trobe University, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=613
12:25pm - 12:45pm
ID: 1084 / MS-90: 7 All topics Oral/poster MS: Structural bioinformatics, Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Solution scattering and combined techniques for biological systems, including component dynamics system, Structure solution and poorly crystalline materials, Total scattering, Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction, New applications of coherent scattering, 4th generation SR and XFEL Facilities, Disordered materials: spectroscopic and scattering techniques Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics), Materials and minerals (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Fluctuation Scattering, XFEL, Novel Method Using the Pair Angle Distribution Function for Analysing Protein Structure RMIT Univeristy, Melbourne, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=614
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10:20am - 12:45pm | MS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Location: Club C Session Chair: Mitsuhiro Shibayama Session Chair: Jrjeng Ruan Invited: Julia Kornfield (USA), Christine M. Papadakis (Germany) |
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10:20am - 10:25am
ID: 1821 / MS-91: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1619 / MS-91: 2 Methods and instruments Invited lecture to session MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: stretch-blow molding; WS2NT; flow-induced crystallization; microdiffraction; SAXS/WAXS Metastable structures, interplay of sequential deformations, and interactions between tungsten disulfide nanotubes and poly(L-lactide) studied by in situ X-ray scattering Caltech, Pasadena, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=615
10:55am - 11:25am
ID: 1392 / MS-91: 3 All topics Invited lecture to session MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: polymer solutions, phase transition, time-resolved small-angle neutron scattering Kinetics of mesoglobule formation and disintegration in solutions of thermoresponsive polymers after fast pressure jumps 1Technical University of Munich, Garching, Germany; 2Institut Laue-Langevin, Grenoble France; 3University of Central Florida, Orlando FL. U.S.A. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=616
11:25am - 11:45am
ID: 1235 / MS-91: 4 All topics Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: Polyelectrolyte, Proton Conductivity, Neutron Reflectivity, Interface Aggregation States and Proton Conductivity in Perfluorosulfonic Acid Thin Films under Humidity Condition 1Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; 2Center for Polymer Interface and Molecular Adhesion Science, Kyushu University, Japan; 3Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, Tokai, Japan; 4Materials and Life Science Division, J-PARC Center, Japan Atomic Energy Agency, Tokai, Japan; 5Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Japan; 6International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=617
11:45am - 12:05pm
ID: 910 / MS-91: 5 All topics Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Total scattering, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: in-situ, metal-organic frameworks, XPDF, crystallisation, metal cluster Exploring the formation of Hf metal-organic frameworks 1Department of Chemistry, University of Cambridge, United Kingdom; 2Department of Chemistry, University of Liverpool, UK; 3School of Chemistry, University of Birmingham, UK; 4Diamond Light Source, Harwell Campus, UK; 5School of Chemistry, University of Nottingham, Nottingham, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=618
12:05pm - 12:25pm
ID: 1231 / MS-91: 6 All topics Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: small-angle scattering, inverse scattering problem, spinodal decomposition, droplets Transient Domain Structure of Coalescence-Induced Self-Organization in Droplet Phase Separation 1National Synchrotron RadiationResearch Center (NSRRC), Hsinchu, Taiwan; 2Department of Materials Science and Engineering, National Taiwan University of Science and Technology, Taipei, 10607, Taiwan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=619
12:25pm - 12:45pm
ID: 1262 / MS-91: 7 All topics Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: SAXS, PEGylated liposomes, membrane structure, drug delivery SAXS-revealed nanostructures of poly(ethylene glycol)-grafted phospholipid vescicles National Synchrotron Radiation Research Center, Hsinchu, Taiwan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=620
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10:20am - 12:45pm | MS-92 (34b): Structural biology of enzymes, mechanism and regulation II Location: Club A Session Chair: Mirjam Czjzek |
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10:20am - 10:50am
ID: 1274 / MS-92 (34b): 1 Biological and macromolecular crystallography Invited lecture to session MS: Structural biology of enzymes, mechanism and regulation Keywords: transposase enzymes; protein-DNA complex; antibiotic resistance transfer; crystal structure and cryoEM Structural insights into the transposition of antibiotic resistance 1University of Geneva, Geneva, Switzerland; 2Structural and Computational Biology Unit, European Molecular Biology Laboratory, Heidelberg, Germany; 3European Bioinformatics Institute, European Molecular Biology Laboratory, Hinxton, UK External Resource: https://www.xray.cz/iucrv/vidp.asp?id=621
10:50am - 11:20am
ID: 1360 / MS-92 (34b): 2 Biological and macromolecular crystallography Oral/poster MS: Nucleic acids and protein - nuclear acid interactions, Structural biology of enzymes, mechanism and regulation Keywords: DNA methyltransferase, N6 adenine methylation Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA Department of Epigenetics and Molecular Carcinogenesis, The University of Texas -M.D. Anderson Cancer Center, Houston TX, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=622
11:20am - 11:40am
ID: 1313 / MS-92 (34b): 3 Biological and macromolecular crystallography Oral/poster MS: Structural biology of receptors, signaling and membrane proteins Keywords: pseudokinase, glutamylation, Legionella, effectors, SidJ Structural and mechanistic basis for protein glutamylation by the kinase fold 1UT Southwestern Medical Center, Dallas, United States of America; 2Warsaw University of Life Sciences, Warsaw, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=623
11:40am - 12:00pm
ID: 847 / MS-92 (34b): 4 Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Posters only: General (if it does not fit to any specific topics nor areas) Keywords: ATP hydrolysis; crystal structures; helicase; MD simulation; TBEV Mechanism of RNA stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase Faculty of Science, University of South Bohemia, Ceske Budejovice, Czech Republic External Resource: https://www.xray.cz/iucrv/vidp.asp?id=624
12:00pm - 12:20pm
ID: 165 / MS-92 (34b): 5 Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: Denitrification, pathogenic infection, Neisseria meningitidis; monomer-dimer transition, enzyme activity; Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures University of Liverpool, Liverpool, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=625
12:20pm - 12:40pm
ID: 1132 / MS-92 (34b): 6 All topics Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: Difference density maps; Extrapolated structure factors; Time-resolved crystallography Interactive GUI for the calculation of Fobs-Fobs electron density difference maps and extrapolated structure factors based on the cctbx toolbox 1Institut de Biologie Structurale, Université de Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France; 2Institut Laue-Langevin, 38044 Grenoble, France; 3Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, 69120 Heidelberg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=626
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10:20am - 12:45pm | MS-93: Non-covalent interactions in crystal engineering I Location: Terrace 2B Session Chair: Giuseppe Resnati Session Chair: Petra Bombicz Invited: Deepak Chopra (India), Karah Knope (USA) |
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10:20am - 10:25am
ID: 1822 / MS-93: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 175 / MS-93: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Non-covalent interactions in crystal engineering Keywords: intermolecular interactions, electron density analysis, electrostatic potential, ebselen derivative, fluoroanil. Understanding s- and π-hole centered interactions in crystals from electron density analysis IISER Bhopal, Bhopal, India External Resource: https://www.xray.cz/iucrv/vidp.asp?id=627
10:55am - 11:25am
ID: 1323 / MS-93: 3 All topics Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: structural chemistry, actinides Harnessing non-covalent interactions towards the isolation of novel actinide structural units Georgetown University, Washington, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=628
11:25am - 11:45am
ID: 500 / MS-93: 4 Bursary application Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: stacking interactions, chelate rings, CSD, CCSD(T)/CBS, electrostatic potentials Stacking interactions of chelate rings of transition metal complexes University of Belgrade - Faculty of Chemistry, Belgrade, Serbia Bibliography
Book chapters: 1) Dušan P. Malenov, Snežana D. Zarić, Novel Parallel Stacking Interactions of Aromatic Molecules, In QUANTUM NANOSYSTEMS: STRUCTURE, PROPERTIES AND INTERACTIONS (2014) 355-383; ISBN: 978-1-926895-90-1; Apple Academics, Ontario-New Jersey, Canada-USA. 2) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic Molecules at Large Horizontal Displacements, In NON-COVALENT INTERACTIONS IN THE SYNTHESIS AND DESIGN OF NEW COMPOUNDS (2016) 241-260; ISBN: 978-1-119-10989-1; Wiley, New Jersey, USA. 3) Dušan P. Malenov, Ivana S. Antonijević, Snežana D. Zarić, Large Horizontal Displacements of Benzene-Benzene Stacking Interactions in Co-crystals, In MULTI-COMPONENT CRYSTALS: SYNTHESIS, CONCEPTS, FUNCTION (2017) 255-271; ISBN: 978-3-11-046495-5; De Gruyter, Berlin, Germany. Papers in scientific journals: 1) Dušan P. Malenov, Goran V. Janjić, Dušan Ž. Veljković, Snežana D. Zarić, Mutual influence of parallel, CH/O, OH/π and lone pair/π interactions in water/benzene/water system, Computational and Theoretical Chemistry 1018 (2013) 59-65. 2) Dušan P. Malenov, Dragan B. Ninković, Dušan N. Sredojević, Snežana D. Zarić, Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential Energy Curves, ChemPhysChem 15 (2014) 2458-2461. 3) Dušan P. Malenov, Dragan B. Ninković, Snežana D. Zarić, Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking?, ChemPhysChem 16 (2015) 761-768. 4) Dušan P. Malenov, Jovan Lj. Dragelj, Goran V. Janjić, Snežana D. Zarić, Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements, Crystal Growth and Design 16 (2016) 4169-4172. 5) Dušan P. Malenov, Snežana D. Zarić, Parallel Interactions of Aromatic and Heteroaromatic Molecules, Hemijska Industrija 70 (2016) 649-659. 6) Dušan P. Malenov, Goran V. Janjić, Vesna B. Medaković, Michael B. Hall, Snežana D. Zarić, Noncovalent Bonding: Stacking Interactions of Chelate Rings of Transition Metal Complexes, Coordination Chemistry Reviews 345 (2017) 318-341. 7) Dragan B. Ninković, Dušan P. Malenov, Predrag V. Petrović, Edward N. Brothers, Shuqiang Niu, Michael B. Hall, Milivoj R. Belić, Snežana D. Zarić, Unexpected importance of aromatic-aliphatic and aliphatic side chain-backbone interactions in the stability of amyloids, Chemistry - A European Journal 23 (2017) 11046-11053. 8) Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Influence of metal ion on chelate-aryl stacking interactions, International Journal of Quantum Chemistry 118 (2018) e25629. 9) Dušan P. Malenov, Snežana D. Zarić, Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate-chelate stacking, Physical Chemistry Chemical Physics 20 (2018) 14053-14060. 10) Dušan P. Malenov, Ivana S. Antonijević, Michael B. Hall, Snežana D. Zarić, Stacking of Cyclopentadienyl Organometallic Sandwich and Half-Sandwich Compounds. Strong Interactions of Sandwiches at Large Offsets, CrystEngComm 20 (2018) 4506-4514. 11) Dušan P. Malenov, Dušan Ž. Veljković, Michael B. Hall, Edward N. Brothers, Snežana D. Zarić, Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene), Physical Chemistry Chemical Physics 21 (2019) 1198-1206. 12) Ivana S. Antonijević, Dušan P. Malenov, Michael B. Hall, Snežana D. Zarić, Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations, Acta Crystallographica B75 (2019) 1-7. 13) Dušan P. Malenov, Snežana D. Zarić, Strong stacking interactions of metal-chelate rings are caused by substantial electrostatic component, Dalton Transactions 48 (2019) 6328-6332. 14) Dušan P. Malenov, Andrea J. Aladić, Snežana D. Zarić, Stacking Interactions of Borazine: Important Stacking at Large Horizontal Displacements and Dihydrogen Bonding Governed by Electrostatic Potentials of Borazine, Physical Chemistry Chemical Physics 21 (2019) 24554-24564. 15) Dušan P. Malenov, Snežana D. Zarić, Stacking interactions between ruthenium p-cymene complexes. Combined crystallographic and density functional study, CrystEngComm 21 (2019) 7204-7210. (front cover article) 16) Dušan P. Malenov, Jelena P. Blagojević Filipović, Snežana D. Zarić, Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes, Acta Crystallographica B76 (2019) DOI: 10.1107/S2052520620002206 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=629
11:45am - 12:05pm
ID: 373 / MS-93: 5 Bursary application Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: sigma-hole interactions, chalcogen bonding, crystal engineering Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies 1Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226, 35042 Rennes; 2Laboratoire CRM2, UMR CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, 54506 Vandœuvre-lès-Nancy Bibliography
1) Chalcogen bonding in crystalline diselenides and selenocyanates: from molecules of pharmaceutical interest to conducting materials Marc Fourmigué* and Arun Dhaka Coordination Chemistry Reviews (2020) 403, 2130843. 2) Activating Chalcogen Bonding (ChB) in Alkylseleno/Alkyltelluroacetylenes toward Chalcogen Bonding Directionality Control Arun Dhaka, Olivier Jeannin, Ie-Rang Jeon, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigué* Angew. Chem. Int. Ed. 2020, 59, 23583 –23587. 3) Supramolecular rectangles through directional chalcogen bonding Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue* Chem. Commun., 2021, 57, 4560–4563. 4) Chalcogen Bonding in Co-Crystals: Activation through 1,4-Perfluorophenylene vs. 4,40-Perfluorobiphenylene Cores Arun Dhaka, Olivier Jeannin, Emmanuel Aubert, Enrique Espinosa and Marc Fourmigue* Molecules 2021, 26, 4050. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=630
12:05pm - 12:25pm
ID: 470 / MS-93: 6 Bursary application Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering Keywords: in situ crystallization, crystal engineering, hydrogen bonds, periodic calculation Hydrogen bond architecture in a series of allylamine and normal alcohols (C1-C10) cocrystals. 1University of Warsaw, Warsaw, Poland; 2Warsaw University of Technology, Warsaw. Poland Bibliography
Patryk Rzepiński, Bernadeta Nowosielska, Michał K. Cyrański, Roland Boese, and Łukasz Dobrzycki, Crystal Growth & Design 2019 19 (8), 4721-4730 DOI: 10.1021/acs.cgd.9b00585 Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study Paweł Socha, Bernadeta Prus, Łukasz Dobrzycki, Roland Boesea, and Michał K. Cyrański CrystEngComm, Accepted 18 Dec 2020, DOI: 10.1039/D0CE01585G External Resource: https://www.xray.cz/iucrv/vidp.asp?id=631
12:25pm - 12:45pm
ID: 1019 / MS-93: 7 All topics Oral/poster MS: Crystal structure prediction, Theory and practice of supramolecular synthons in crystal engineering, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: crystal structure prediction, solid-form discovery, in-silico methods, eutectic composites, higher-order cocrystals Expanding the crystal form landscape: emerging computational tools for the discovery of eutectic composites and higher-order cocrystals of organic compounds 1Khalifa University of Science and Technology, Abu Dhabi, United Arab Emirates; 2New York University Abu Dhabi, Abu Dhabi, United Arab Emirates External Resource: https://www.xray.cz/iucrv/vidp.asp?id=632
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10:20am - 12:45pm | MS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Location: Club D Session Chair: Igor Huskić Session Chair: Tomoji Ozeki Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany) |
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10:20am - 10:25am
ID: 1824 / MS-94: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 150 / MS-94: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Keywords: polyoxometalates, noble metals, catalysis, magnetism, electrochemistry Discrete polyoxometalates: from geochemistry via crystal engineering to functional materials Jacobs University, Bremen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=633
10:55am - 11:25am
ID: 720 / MS-94: 3 Materials and minerals Invited lecture to session MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Keywords: Organic minerals, Titan, Ethane, Acrylonitrile, Propyne Exploration of organic minerals on Saturn’s moon Titan 1Australian Nuclear Science and Technology Organisation, Kirrawee DC, Australia; 2NASA Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, USA; 3Department of Chemistry, Southern Methodist University, Dallas, TX, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=634
11:25am - 11:45am
ID: 762 / MS-94: 4 Chemical crystallography, crystal structures Oral/poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Keywords: Metallosupramolecules, Polyoxometalate, Crystal Flask A Crystal Flask Composed of Huge Cage-of-Cage Metallosupramolecules for the Formation of Polyoxomolybdate Osaka University, Osaka, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=635
11:45am - 12:05pm
ID: 311 / MS-94: 5 Bursary application Oral/poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering Keywords: Ductility; energy framework; crystal engineering Autonomous Recombination and Selfhealing of Fracture in Piezoelectric Organic Crystals: Scopes in Crystal Engineering Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Kolkata, India Bibliography
1. S. Bhunia, S. Chandel, S. K. Karan, S. Dey, A. Tiwari, S. Das, N. Kumar, R. Chowdhury, S. Mondal, I. Ghosh, A. Mondal, B. B. Khatua, N. Ghosh*, C. M. Reddy* ; Autonomous self-repair in piezoelectric molecular crystals; Science. 2021, 373, 321-327 2. K. Dey, S. Bhunia, H. Sashmal, C. M. Reddy*, R Banerjee* ; Self-assembly Driven Nano-mechanics in Porous Covalent Organic Framework Thin Films; J. Am. Chem. Soc. 2021, 143 (2), 955-963 3. Y Su, S Bhunia, S Xu, A Chen, CM Reddy*, T Cai*; Structure–Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique; Chem. Mater. 2021, 33, 12, 4821–4829 4. B. Bhattachary, D. Roy , S. Dey, A. Puthuv akkal, S. Bhunia, S. Mondal, R. Chowdhury , Dr. M. Bhattachary a, M. Mandal, Dr. K. Manoj* P. K. Mandal* and C. M. Reddy*; ; Mechanical bending induced fluorescence enhancement in plastically flexible crystals of a GFP chromophore analogue; Angew. Chem. Int. Ed. 2020, 59, 1 – 7 5. M Annadhasan, A R. Agrawal, S Bhunia, V V Pradeep, S S. Zade*, C M Reddy* and R Chandrasekar*; ; Mechanophotonics: Flexible Single-Crystal Organic Waveguides and Circuits; Angewandte Chemie. 2020, 59,2–9 Hot Article 6. A Mondal, B Bhattacharya, S Das, S Bhunia, R Chowdhury, S Dey, C. Malla Reddy*; Metal‐like ductility in organic plastic crystals: Role of molecular shape and dihydrogen bonding interactions in aminoboranes; Angewandte Chemie. 2020, 59, 2-12 7. Arabiani, M.R., Bhunia, S., Teja, P.K., Lodagekar, A., Chavan, R.B., Shastri, N.R., Reddy, C.M., Shelat, P. and Dave, D., 2019. "Brexpiprazole–catechol cocrystal: structure elucidation, excipient compatibility and stability." CrystEngComm, 21(44), pp.6703-6708. 8. Bhattacharya, B., Mondal, A., Soni, S.R., Das, S., Bhunia, S., Raju, K.B., Ghosh, A. and Reddy, C.M., 2018. "Multidrug salt forms of norfoxacin with non-steroidal anti-inflammatory drugs: solubility and membrane permeability studies." CrystEngComm, 20(41), pp.6420-6429. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=636
12:05pm - 12:25pm
ID: 665 / MS-94: 6 Bursary application Oral/poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Crystal chemistry with emerging technology, Porous framework materials for gas adsorption/separation Keywords: Crystalline sponge method, Metal-Organic Framework Encapsulations of terpenes, aromatic and non-aromatic compound in metal-organic framework via the crystalline sponge method. University College London, London, United Kingdom Bibliography
Faiza Habib et al., Microporous & Mesoporous Materials. 2020, 308, 110548 J Hiroaki Iguchi, Faiza Habib et al., J.Am.Chem.Soc. 2019, 141, 6802−6806 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=637
12:25pm - 12:45pm
ID: 411 / MS-94: 7 Bursary application Poster MS: Crystal structure prediction, Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Complex structures of minerals and inorganic materials, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Disordered materials: spectroscopic and scattering techniques Posters only: Porous materials Keywords: Diffuse, MOFs, disorder, correlated, aperiodic Correlated Linker Disorder in Metal-Organic Frameworks University of Oxford, Oxford, United Kingdom Bibliography
Meekel, E.G. and Goodwin, A.L. (2021). CrystEngComm. Paper submitted to Journal of Materials Chemistry A: Kuzmina, O., Meekel, E. G., Rowe, R., McIntosh, A.J.S., Hunt, P. A., Ohno, H. “A-priori design meets optimal synthesis: new highly conducting anion-polymer ionic liquids.” Paper in preparation: Bara, D., Meekel, E. G., Wilson, C., Forgan, R. S. “Exploring the Phase Space in Iron Terephthalate Metal-Organic Frameworks.” External Resource: https://www.xray.cz/iucrv/vidp.asp?id=638
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10:20am - 12:45pm | MS-95: Advanced methods for analysis of XAFS and crystallographic data Location: 223-4 Session Chair: Marco Giorgetti Session Chair: Paula Macarena Abdala Invited: Paola D'angelo (Italy), Rocco Caliandro (Italy) |
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10:20am - 10:25am
ID: 1825 / MS-95: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 946 / MS-95: 2 Methods and instruments Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: Multivariate analysis; Principal component analysis; Qualitative analysis, Quantitative analysis. Multivariate analysis of X-ray diffraction and XAFS data 1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=639
10:55am - 11:25am
ID: 1648 / MS-95: 3 All topics Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XAS, XANES, Data Analysis, Chemical Systems Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy University of Rome La Sapienza, Rome, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=640
11:25am - 11:45am
ID: 614 / MS-95: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES; pre-edge; radial distribution function; machine learning; radial basis functions; descriptors Analysis of XANES spectra for tektites using machine learning algorithms 1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=641
11:45am - 12:05pm
ID: 1123 / MS-95: 5 Theory, computation, modelling, data, standards Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: CuMoO4; Thermochromism, EXAFS, XANES, Reverse Monte-Carlo simulations Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case Institute of Solid State Physics, University of Latvia, Riga, Latvia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=642
12:05pm - 12:25pm
ID: 427 / MS-95: 6 All topics Oral/poster MS: Spectroscopy applied to electrochemistry: operando studies, Advanced methods for analysis of XAFS and crystallographic data, Disordered materials: spectroscopic and scattering techniques, Catalysis: functionalized materials studied by XRD and XAFS Keywords: XAFS, XERT, high accuracy, organometallics, disorder Novel advanced methods in XAS – XERT and Hybrid Techniques University of Melbourne, Parkville, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=643
ID: 185
/ MS-95: 7
Bursary application Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES, ML, Pd nanocatalyst, DFT Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts 1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences" Bibliography
1) Usoltsev O.A., Bugaev A.L., Guda A.A., Guda S.A., Soldatov A.V. "Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data"// Topics in Catalysis, in press, 2020 (DOI: 10.1007/s11244-020-01221-2) 2) Martini A., Guda S.A., Usoltsev O.A. et al. "PyFitit: the software for quantitative analysis of XANES spectra using machine-learning algorithms" // Computer Physics Communications, 23, pp. 107064, 2019 (DOI:10.1016/j.cpc.2019.107064) 3) Usoltsev O.A., Bugaev A.L., Skorynina A.A. et. al. Dynamics of the Atomic and Electronic Structure of Nanoparticles of Noble Metals during Catalytic Reactions // Mechanisms of Catalytic Reactions (MCR). Book of abstracts, p. 193, 2019 4) Usoltsev O.A., Bugaev A.A., Guda S.A., Guda A.A. Machine learning application to the operando XANES spectroscopy by the example of Pd nanocatalysts // Materials of 25 all-Russian scientific conference of students-physicists and young scientists (VNKSF-25), pp. 257-258, 2019 5) Usoltsev. O.A., Bugaev A.L., Skorynina A.A. The study of the atomic and electronic structure dynamics of noble metal nanoparticles during catalytic reactions // Design of polyfunctional structures: theory and synthesis. Book of abstracts, p. 50, 2019 6) Skorynina A.A., Tereshchenko A.A., Usoltsev O.A., et al. Time-dependent carbide phase formation in palladium nanoparticles // Radiation Physics and Chemistry, 122(22), pp. 12029-12037, 2018 (DOI:10.1016/j.radphyschem.2018.11.033) 7) Bugaev A.L., Usoltsev O.A., Guda A.A., et al. Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles // The Journal of Physical Chemistry C, in press, 2018 (DOI:10.1021/acs.jpcc.7b11473) 8) Bugaev A.L., Usoltsev O.A., Lazzarini A., et al. Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorption // Faraday Discussions, 208, pp. 187-205, 2018 (DOI:10.1039/C7FD00211D) 9) Usoltsev O.A., Bugaev A.L., Skorynina A.A., et al. Determination of surface and bulk carbide of palladium nanoparticles using EXAFS and XANES methods // XXV International Conference of Students, Postgraduates and Young Scientists in Basic Sciences "Lomonosov-2018" Book of abstracts, 2018 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=644
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10:20am - 12:45pm | MS-96: Crystallography schools to promote interdisciplinarity in science Location: Club H Session Chair: Alice Brink Session Chair: Serena Chiara Tarantino Invited: Diego German Lamas (Argentina), Marielle Yasmine Agbahoungbata (Benin) |
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10:20am - 10:25am
ID: 1826 / MS-96: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1178 / MS-96: 2 General interest Invited lecture to session MS: Crystallography schools to promote interdisciplinarity in science Keywords: Teaching of Crystallography; Outreach; Latin America Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina External Resource: https://www.xray.cz/iucrv/vidp.asp?id=645
10:55am - 11:25am
ID: 1124 / MS-96: 3 General interest Invited lecture to session MS: Crystallography schools to promote interdisciplinarity in science Keywords: X-TechLab, X-ray techniques, education, multidisciplinary X-TechLab training sessions in Benin: towards borderless science education 1Agence de Développement de Sèmè City, Cotonou, Benin; 2Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), France; 3University of Pavia, Italy; 4TriSEED Consultants, LLC, Hillsborough, NC, USA External Resource: https://www.xray.cz/iucrv/vidp.asp?id=646
11:25am - 11:45am
ID: 856 / MS-96: 4 General interest Oral/poster MS: Crystallography schools to promote interdisciplinarity in science, Social media and new frontiers for spreading crystallographic Keywords: crystallography schools; education; crystallography outreach; interdisciplinary science; social media; Crystallographic education in real and reciprocal spacechromechrome DECTRIS, Baden-Daettwil, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=647
11:45am - 12:05pm
ID: 953 / MS-96: 5 General interest Oral/poster MS: Crystallography schools to promote interdisciplinarity in science Keywords: teaching; symmetry; Latin America; LACA Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives. Facultad de Química, Universidad de la República, Montevideo, Uruguay External Resource: https://www.xray.cz/iucrv/vidp.asp?id=648
12:05pm - 12:25pm
ID: 884 / MS-96: 6 General interest Oral/poster MS: Crystallography schools to promote interdisciplinarity in science Keywords: crystallography education, pandemic remote instruction, instructional resource requirements High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools Wilfrid Laurier University, Waterloo, Canada External Resource: https://www.xray.cz/iucrv/vidp.asp?id=649
12:25pm - 12:45pm
ID: 1570 / MS-96: 7 General interest Oral/poster MS: Crystallography schools to promote interdisciplinarity in science Keywords: Education, interdisciplinarity, CSD, Data, Training Crystallography for all – Using the CSD to help promote interdisciplinarity in science The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=650
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10:20am - 12:45pm | SMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures Location: 221-2 Session Chair: Artem R Oganov Session Chair: Alexander Goncharov Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia) |
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10:20am - 10:25am
ID: 1841 / SMS-7: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1010 / SMS-7: 2 Physics and fundamental crystallography Invited lecture to session MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures Keywords: Superconductivity, Hydrides, computation, theory Computational challenges in the search for better superconducting hydrides University of Cambridge, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=717
10:55am - 11:25am
ID: 633 / SMS-7: 3 Physics and fundamental crystallography Invited lecture to session MS: Hydrogen rich compounds: design, properties & phase transitions at high pressures Keywords: superconductivity, high-pressure, hydrides, diamond anvil cells Room-temperature superconductivity in compressed polyhydrides Skolkovo Institute of Science and Technology, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=718
11:25am - 11:55am
ID: 1664 / SMS-7: 4 Chemical crystallography, crystal structures Oral/poster MS: Crystal structure prediction Keywords: Electronegativity, atomic, chemical, Mendeleev number Electronegativity and Mendeleev number: redefinition of two important atomic chemical descriptors Skoltech, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrv/vidp.asp?id=719
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12:45pm - 2:45pm | Lunch 7: Lunches Location: Exhibition and poster area |
2:45pm - 5:10pm | MS-100: Stimuli-responsive crystalline compounds Location: Club B Session Chair: Chiara Massera Session Chair: Ivan Halasz Invited: Tomce Runcevski (USA), Helena Shepherd (UK) |
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2:45pm - 2:50pm
ID: 1827 / MS-100: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 718 / MS-100: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Stimuli-responsive crystalline compounds Keywords: thermochromism; powder diffraction; Rietveld Structural Insights into the Temperature-induced Color Changes of [(CH3)2NH2]2NiCl4 Southern Methodist University, Dallas, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=84
3:20pm - 3:50pm
ID: 1052 / MS-100: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Stimuli-responsive crystalline compounds Keywords: Switchable molecular materials Smart Molecular Materials: Synthesis, Structure and Properties University of Kent, Canterbury, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=85
3:50pm - 4:10pm
ID: 756 / MS-100: 4 All topics Oral/poster MS: Stimuli-responsive crystalline compounds Keywords: Crystal Engineering, Molecular Rotors and Switches, Molecular Dynamics, MOFs Ultra-Fast Rotors and Light Emitting Ligands in Metal-Organic Frameworks University of Milano Bicocca, Milano, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=86
4:10pm - 4:30pm
ID: 160 / MS-100: 5 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: bending crystals, crystal structure, molecular crystals, phase transition, polymorphism Shape-memory effects in molecular crystals 1New York University, Abu Dhabi, United Arab Emirates; 2Diamond Light Source, Didcot, Oxfordshire, OX11 0DE, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=87
4:30pm - 4:50pm
ID: 1156 / MS-100: 6 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds Keywords: Azobenzene; Light-responsive; Cocrystal; Halogen bonding Low-power photo-carving of dye-volatile cocrystals: The sublime cutting edge of light-responsive materials McGill University, Montréal, Canada External Resource: https://www.xray.cz/iucrv/vidp.asp?id=88
4:50pm - 5:10pm
ID: 1252 / MS-100: 7 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds Keywords: mechanical crystals, locomotion, photo-triggered phase transition, salicylideneamine Crystal locomotion driven by photo-triggered phase transition 1Graduate school of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=89
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2:45pm - 5:10pm | MS-101 (18b): Phase transitions in complex materials (structure and magnetism) II Location: Club A Session Chair: Yuichi Shimakawa Session Chair: Alexandra Gibbs |
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2:45pm - 3:05pm
ID: 1130 / MS-101 (18b): 1 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: metal-insulator transition, lacunar spinel, DFT, machine learning Towards an iterative exploration of novel materials exhibting electronic phase transitions Northwestern University, Evanston, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=8
3:05pm - 3:25pm
ID: 950 / MS-101 (18b): 2 Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: radiation damage, negative X-ray expansion, negative thermal expansion, phase transitions Negative X-ray expansion in cadmium cyanide 1Department of Chemistry, Cambridge, U. K, CB2 1EW; 2Inorganic Chemistry Laboratory , Oxford, U. K., OX1 3QR; 3Diamond Light Source, Didcot, Oxfordshire OX11 0DE, U. K; 4Nanochemistry Department, Max Planck Institute for Solid State Research, Stuttgart, Germany, 70569; 5ISIS Facility, Didcot, Oxfordshire, U. K., OX11 0QX External Resource: https://www.xray.cz/iucrv/vidp.asp?id=91
3:25pm - 3:45pm
ID: 924 / MS-101 (18b): 3 Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: phosphate, re-entrant phase transition, ab-initio structure solution, complex crystal structure Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO4 Malvern Panalytical, Almelo, Netherlands, The External Resource: https://www.xray.cz/iucrv/vidp.asp?id=92
3:45pm - 4:05pm
ID: 1030 / MS-101 (18b): 4 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: strontium titanate, strontium orthotitanate, tetrahedral titanium coordination, reconstructive phase transition Crystal structure of a new polymorph of Sr2TiO4 with tetrahedral titanium University of Geneva, Quai Ernest-Ansermet 24, 1205 Geneva, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=93
4:05pm - 4:25pm
ID: 1110 / MS-101 (18b): 5 Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Composite and Incommensurate modulated crystals: structural and physical properties Keywords: magnetocalorics, chemical control, magnetic materials, incommensurate Revisiting the crystal structure and magneto-elastic coupling in MnZnSb 1Department of Physics, University of Liverpool, United Kingdom; 2Department of Chemistry, University of Liverpool, United Kingdom; 3Institut Laue-Lengevin, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=94
4:25pm - 4:45pm
ID: 934 / MS-101 (18b): 6 All topics Oral/poster MS: Magnetic structures at extreme conditions and in extreme samples, Magnetic structures of novel and functional materials, Phase transitions in complex materials (structure and magnetism) Keywords: ε-Fe2O3, multiferroics, magnetic structures, magnetostructural coupling, nanoparticles Phase transitions and magnetic structures in Epsilon-Fe2O3 nanoparticles 1Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain; 2CELLS-ALBA synchrotron, Cerdanyola del Vallès, Spain; 3Instituto de Diseño para la Fabricación, Universitat Politècnica de València, Valencia, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=95
4:45pm - 5:05pm
ID: 918 / MS-101 (18b): 7 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials, 2D type crystals and their heterostructures Keywords: Layered materials, stacking, powder X-ray diffraction, Monte Carlo simulations, modelling Polytypism in layered AB2 solids 1Department of Chemistry, Imperial College London, London, United Kingdom; 2Inorganic Chemistry, University if Oxford, Oxford, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=96
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2:45pm - 5:10pm | MS-102: Crystallography using large volume presses and diamond anvil cells Location: Terrace 2B Session Chair: Shanti Deemyad Session Chair: Ronald MILETICH Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK) |
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2:45pm - 2:50pm
ID: 1828 / MS-102: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1177 / MS-102: 2 Physics and fundamental crystallography Invited lecture to session MS: Crystallography using large volume presses and diamond anvil cells Keywords: Magnetic Graphene, Mott Transitions, Insulator to Metal Transitions, Quantum Critical Systems Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX3 van-der-Waals Compounds University of Cambridge, United Kingdom (Gb), United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=97
3:20pm - 3:50pm
ID: 1631 / MS-102: 3 All topics Invited lecture to session MS: Crystallography using large volume presses and diamond anvil cells Keywords: high-pressure crystallography, single-crystal XRD, DAC, LVP Materials synthesis and crystallography at extreme pressure-temperature conditions 1Laboratory of Crystallography, Universität Bayreuth, Bayreuth, Germany; 2Bayerisches Geoinstitut, Universität Bayreuth, Bayreuth, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=98
3:50pm - 4:10pm
ID: 371 / MS-102: 4 Bursary application Poster MS: Crystallography using large volume presses and diamond anvil cells Keywords: guanine, nucleobase, single crystal X-ray diffraction, high pressure, ionic channels Salts of guanine and alkali metals: preparation and structural study at broad range of T, P 1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation; 3V.S. Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, Russian Federation Bibliography
1.A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva, Thermal properties, proton conductivity and vibration study of Rb2HPO4∙2H2O, JTAC, (2018) 133(2), 1121–1127. DOI: 10.1007/s10973-018-7402-9 2.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva Phase composition, thermal and transport properties of the system based on the mono- and dihydrogen phosphates of rubidium/Solid State Ionics.- 2019.- V.329.-P.124-130. https://doi.org/10.1016/j.ssi.2018.12.005 3.Anna A. Gaydamaka, Valentina G. Ponomareva, Irina N. Bagryantseva, Rb5H7(PO4)4 as a new example of the superprotonic conductor / Ionics.-(2019) 25(2), 551-557 https://doi.org/10.1007/s11581-018-2833-7 4. A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions/ CrystEngComm, 2019, 21, 4484-4492 Advance Article. DOI: 10.1039/C9CE00476A 5. Bagryantseva, Irina N., Anna A. Gaydamaka, and Valentina G. Ponomareva. "Intermediate temperature proton electrolytes based on cesium dihydrogen phosphate and Butvar polymer." Ionics (2020): 1-6. Attendance at conferences and awards 1.Competition for young scientists (oral presentations) «Russian Young MemBrain”, undertaken as a part of the International Conference IONIC TRANSPORT IN ORGANIC AND INORGANIC MEMBRANES 2017 (23-28 May 2017, Sochi, Russia): First Prize (Gaidamaka Phase composition, thermal and transport properties of rubidium mono and dihydrogen phosphates system / A. Gaidamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of Int. conf. «Ion transport in organic and inorganic membranes»(23-28 May 2017, Sochi) P. 134) 2.XXI International Conference on Chemical Thermodynamics in Russia (RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia). NETZSCH-Geratebau GmbH competition for young scientists (up to 35 years old) for the best work with the use of thermal analysis (poster presentations): Third Prize. Gaidamaka A.A. Correlation of phase composition with thermal and transport properties for system based on rubidium mono - and dihydrogen phosphates/ Gaidamaka A.A., Ponomareva V.G, Bagryantseva I.N.//Conf. proc. of XXI International Conference on Chemical Thermodynamics in Russia (RCCT-2017) (June 26-30, 2017, Novosibirsk, Russia) P.128. 3.55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017 ): a poster presentation A.A. Gaydamaka High-pressure study of the crystal structure of disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate/ A.A. Gaydamaka, S.A. Arkhipov, B.A. Zakharov, Y.V. Seryotkin, E.V. Boldyreva // Abstracts of «55th European High Pressure Research Group (55th EHPRG 2017) Meeting: High Pressure Science and Technology» (Poznan, Poland, 3-8 September, 2017). - Poznan, 2017. -P.167. 4.First international conference on smart technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes (Yekaterinburg, Russia, 18-22 September, 2017). Сompetition for young scientists (oral presentation): Third Prize. Participation in the scientific school for young scientists undertaken as a part of this conference. The investigation of the physical-chemical properties of the system based on mono- and dihydrogen phosphates of rubidium/ A. Gaydamaka, I. Bagryantseva, V. Ponomareva // Conf. proc. of First international conference on intellect-intensive technologies in power engineering (physical chemistry and electrochemistry of molten and solid electrolytes) P. 168-170. 5.55th International scientific student conference ISSC-2017 (Novosibirsk Russia, 17- 20 April 2017): Second Prize for an oral presentation Gaydamaka A.A. Investigation of the thermal and transport properties of the compounds (1-х)RbH2PO4– xRb2HPO4∙2H2O // Conf. proc. of 55th International scientific student conference ISSC-2017 (Novosibirsk, 17- 20 April 2017). P. 127 6.56th International scientific student conference ISSC-2018 (Novosibirsk Russia, 22- 27 April 2018): First Prize for an oral presentation Gaydamaka A.A. Thermodynamic, transport and structural properties of the system on the base of solid acids of rubidium// Conf. proc. of 56th International scientific student conference ISSC-2018 (Novosibirsk, 22- 27 April 2018). P. 170 A.A. Gaydamaka A.A. Proton electrolytes in the system of hydrophosphates ofrubidium, obtained with the help of mechanochemical methods A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of V International Conference “Fundamental Bases of Mechanochemical Technologies” (25-28 June 2018, Novosibirsk, Russia) P. 168. Сompetition for young scientists (oral presentation): Third Prize. 7.Investigation of phase composition, thermal and transport properties of the system based on rubidium mono- and dihydrogen phosphates/ Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva // Conf. proc. of 13th International symposium on systems with fast ionic transport (ISSFIT-13). Minsk, Belarus, July 03-07, 2018), P. 45 (Poster) 8.Anna Gaydamaka, Valentina Ponomareva, Irina Bagryantseva Pentarubuduim heptehydrogentetrakis(phosphate) as a new example of the superprotonic conductor / Conf. proc. of 14 international conference «Fundamental problems of solid state ionics» (9-13 September 2018, Chernogolovka, Russia), p. 264. 9.Gaydamaka A.A. Investigation of solid acids of rubidium as proton conductors”. A.A. Gaydamaka, V.G. Ponomareva, I.N. Bagryantseva.//Conf. proc. of Russia-Japan Joint Seminar “Non-equilibrium processing of materials: experiments and modeling” (october 1-3, 2018, Novosibirsk, Russia), P.40. (Poster) 10.High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine in two pressure transmitting media A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva/ Сrystallography workshop Hot Topics in Contemporary Crystallography 3, (Sep. 23- 27 September, 2018, Bol, Croatia) P.42-43 (Poster). High-pressure study of the crystal structure of a hydrate of the sodium salt of guanine . Seryotkin, E.V. Boldyreva/ Opportunities for high pressure research at Diamond Light Source (26-27 February 2019). P.7 (Poster) 11.A.A. Gaydamaka Investigation of proton conductive electrolytes based on dihydrophosphate of cesium and polyvinylbutyral /Conf. proc. of 57th International scientific student conference ISSC-2019 (Novosibirsk, 14- 19 April 2017). P. 149. 12.Irina Bagryantseva, Valentina Ponomareva, A.A. Gaydamaka Composite electrolytes on the base of CsH2PO4 and polymers / Conference Proceedings of V international Russia-Kazakhstan scientific-practical conference "Chemical technology of functional materials., (16-18 May 2019, Novosibirsk). 13.Irina Bagryantseva, Valentina Ponomareva, Anna Gaydamaka Proton conductor electrolytes based on cesium dihydrogen phosphate and thermally stable polymers/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P. 42. 14.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka Study of phase composition and electrotransport properties of systems based on mono and disubstituted phosphates of cesium and rubidium/ Conference Proceedings International conference “Ion transport in organic and inorganic membranes-2019” (20–25 May 2019, Sochi) P.293 15.Valentina Ponomareva, Irina Bagryantseva, Anna Gaydamaka, Nikolai Uvarov Composite polymer electrolytes based on CsH2PO4/ Conference Proceedings 22nd International Conference on Solid State Ionics (SSI-22) (PyeongChang, Korea 16-21 June, 2019). 16.Effect of high pressure on the crystal structure of hydrate of the sodium salt of guanine, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, 2019 IUCr & ECA High Pressure workshop (13-17 August 2019, Vienna, Austria. P.33 17. Effect of Pressure on Slit Channels in Guanine Sodium Salt Hydrate: A Link to Nucleobase Intermolecular Interactions, A.A. Gaydamaka, S.G. Arkhipov, B.A. Zakharov, Yu.V. Seryotkin, E.V. Boldyreva, Conference Proceedings 32nd European crystallographic meeting (ECM32, 18-23 August 2019, Vienna, Austria.) P.289. 18.Attending ESRF/ILL International Student Summer Programme on X-Ray and Neutron Science) (1-28 September 2019, Grenoble, France). 19.Gaydamaka A.A., Arkhipov S.G., Zakharov B.A., Seryotkin Yu.V., Boldyreva E.V. Comparison of crystal structures and compressibility of hydrates of sodium and potassium salt of guanine // ), The Conference and School for Young Scientists High-temperature X-ray Diffraction and X-ray Diffraction of Nanomaterials (HTXRD-4), October 19–21, 2020: Abstracts. report - St. Petersburg, 2020.– p.40.– ISBN 978-5-9651-0559-5. The presentation was awarded a diploma for the best oral presentation. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=99
4:10pm - 4:30pm
ID: 959 / MS-102: 5 Physics and fundamental crystallography Oral/poster MS: Crystallography using large volume presses and diamond anvil cells Keywords: high pressure, carbon dioxide, deep Earth Phase diagram of carbon dioxide revisited 1LENS - European Laboratory for Non-Linear Spectroscopy, Sesto Fiorentino, Italy; 2ICCOM-CNR, National Research Council of Italy, Sesto Fiorentino, Italy; 3Institut für Mineralogie und Kristallographie, Universität Wien, Wien, Austria; 4Dipartimento di Chimica “Ugo Schiff” dell’Università degli Studi di Firenze, Sesto Fiorentino, Italy; 5European Synchrotron Radiation Facility, ESRF, Grenoble, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=100
4:30pm - 4:50pm
ID: 768 / MS-102: 6 Physics and fundamental crystallography Oral/poster MS: Crystallography using large volume presses and diamond anvil cells Keywords: martensitic-transition, krypton, xenon, high-pressure, XAS/XRD X-ray study of krypton and xenon under pressure reveals the mechanism of martensitic transformations 1ESRF, Grenoble, France; 2CEA, Arpajon Cedex, France; 3Geodynamics Research Center, Ehime University, Matsuyama, Japan; 49. Laboratoire Magmas et Volcans, Université Clermont Auvergne, Clermont-Ferrand, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=101
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2:45pm - 5:10pm | MS-103: XAS and crystallography allied for geomaterials and environmental problems Location: 223-4 Session Chair: J. Fred Mosselmans Session Chair: Annalisa Martucci Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland) |
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2:45pm - 2:50pm
ID: 1829 / MS-103: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1382 / MS-103: 2 Materials and minerals Invited lecture to session MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: hazardous elements, geomaterials, immobilization Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions University of Ferrara, Ferrara, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=103
3:20pm - 3:50pm
ID: 899 / MS-103: 3 Materials and minerals Invited lecture to session MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: zeolites; XAFS; XRD; Cd-LEV; Cd-ERI Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd2+-LEV/ERI 1Bern Universität, Bern, Switzerland; 2The Rossendorf Beamline at the European Synchrotron Radiation Facility (ESRF), Avenue des Martyrs 71, 38043 Grenoble, France; 3Helmholtz Zentrum Dresden Rossendorf, Institute of Resource Ecology, Bautzner Landstrasse 400, 01328, Dresden, Germany; 4Paul Scherrer Institut, Forschungstrasse 111, 5232, Villingen PSI, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=104
3:50pm - 4:10pm
ID: 917 / MS-103: 4 All topics Oral/poster MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: perfluoroalkyl substances, emerging contaminants, in situ-synchrotron X-ray diffraction, EA-IRMS, zeolites. Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry. 1Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy.; 2Elettra-Sincrotrone Trieste S.C.p.A., Materials Characterisation By X-ray diffraction (MCX) Beamline, Strada Statale 14 - km 163,5 in AREA Science Park, Basovizza, Trieste, Italy. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=105
4:10pm - 4:30pm
ID: 1261 / MS-103: 5 All topics Oral/poster MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: asbestos, micro-diffraction, synchrotron Revealing the lifelong bio-persistent crystal structure of an asbestos fibre 1aEuropean Synchrotron Radiation Facility, 71, Avenue Des Martyrs, Grenoble, 38040, France; 2bDepartment of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Modena, 41121, Italy; 3cDepartment of Sciences and Methods for Engineering, University of Modena and Reggio Emilia, Via Amendola, 2, Reggio Emilia, 42122, Italy; 4Pathology Unit, Azienda Unità Sanitaria Locale - IRCCS, Reggio Emilia, Italy; 5Istituto di Cristallografia, CNR, Via Amendola, 122/o, Bari, 70126, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=106
4:30pm - 4:50pm
ID: 783 / MS-103: 6 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, XAS and crystallography allied for geomaterials and environmental problems, Disordered materials: spectroscopic and scattering techniques Keywords: X-ray absorption, X-ray diffraction, temperature, in-situ, aluminogermanate nanotubes Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes 1Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; 2Synchrotron SOLEIL, Saint-Aubin, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=107
4:50pm - 5:10pm
ID: 1221 / MS-103: 7 Materials and minerals Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Naica, Cueva de los Cristales, SEM-EDS, μ-XRF and μ-XANES, heterogeneous nucleation Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals 1Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico; 2Universidad Autónoma de Chihuahua, Chihuahua, Mexico; 3Universidad La Salle Chihuahua, Chihuahua, Mexico; 4Elettra Sincrotrone-Trieste, Basovizza, Italy; 5CONACYT-Universidad nacional Autónoma de México, Hermosillo, Mexico; 6Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource: https://www.xray.cz/iucrv/vidp.asp?id=108
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2:45pm - 5:10pm | MS-104: Diffraction imaging, grain mapping in materials and art Location: Terrace 2A Session Chair: Jonathan Paul Wright Session Chair: Sine Larsen Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium) |
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2:45pm - 2:50pm
ID: 1830 / MS-104: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1345 / MS-104: 2 Methods and instruments Invited lecture to session MS: Diffraction imaging, grain mapping in materials and art Keywords: X-ray powder diffraction; imaging; quantification; chemical alteration; cultural heritage Macroscopic X-ray powder diffraction imaging for the study of oil paintings 1AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Antwerp, Belgium; 2Laboratory Department, Royal Institute for Cultural Heritage, Brussels, Belgium External Resource: https://www.xray.cz/iucrv/vidp.asp?id=109
3:20pm - 3:50pm
ID: 1437 / MS-104: 3 All topics Invited lecture to session MS: Diffraction imaging, grain mapping in materials and art Keywords: magnesium; annealing; recrystallization; diffraction; imaging A multiscale, multimodal approach to studying static recrystallization in Mg-3Zn-0.1Ca 1University of Michigan, Ann Arbor, United States of America; 2European Synchrotron Radiation Facility, Grenoble, France; 3Cornell High Energy Synchrotron Source, Ithaca, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=110
3:50pm - 4:10pm
ID: 886 / MS-104: 4 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: 3D grain mapping, neutron imaging Trindex - 3D Grain Orientation Mapping with Neutron Imaging 1University of New South Wales, Australia; 2Paul-Scherrer Institute, Switzerland; 3Institute of Physics, Czech Republic; 4Japan Proton Accelerator Research Complex (J-PARC), Japan; 5Technical University of Denmark, Denmark; 6European Spallation Source ERIC, Sweden External Resource: https://www.xray.cz/iucrv/vidp.asp?id=111
4:10pm - 4:30pm
ID: 861 / MS-104: 5 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: 2D X-ray diffraction, microstructure, crystallite size, texture, bone New advanced tools for processing and analysis of 2D X-ray diffraction data: XRD2DScan software 7.0 1Universidad de Granada, 18002 Granada, Spain; 2Malvern Panalytical B.V., 7602 EA Almelo, The Netherlands External Resource: https://www.xray.cz/iucrv/vidp.asp?id=112
4:30pm - 4:50pm
ID: 1239 / MS-104: 6 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: Dark-field X-ray microscopy, dislocations, in-situ experiments, metals Visualizing the Dynamics of Subsurface Defects with Time-Resolved Dark-Field X-ray Microscopy Lawrence Livermore National Lab, Livermore, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=113
4:50pm - 5:10pm
ID: 1218 / MS-104: 7 Methods and instruments Oral/poster MS: Diffraction imaging, grain mapping in materials and art Keywords: materials science, diffraction, gypsum, grains Diffraction imaging and tomography investigations on the hydration of gypsum plaster 1European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; 2Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France External Resource: https://www.xray.cz/iucrv/vidp.asp?id=114
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2:45pm - 5:10pm | MS-97: New methods to fight the pandemic Location: Panorama Session Chair: Jane Shelby Richardson Session Chair: Nicholas Mark Pearce Invited: Jasmine Young (USA), Tristan Croll (UK) |
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2:45pm - 2:50pm
ID: 1831 / MS-97: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1348 / MS-97: 2 Biological and macromolecular crystallography Invited lecture to session MS: New methods to fight the pandemic Keywords: macromolecular model building, SARS-CoV-2, molecular dynamics "Enhanced peer review" - rebuilding early SARS-CoV-2 structures in ISOLDE University of Cambridge, Cambridge, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=651
3:20pm - 3:50pm
ID: 1033 / MS-97: 3 Biological and macromolecular crystallography Invited lecture to session MS: New methods to fight the pandemic Keywords: Protein Data Bank; PDB; worldwide Protein Data Bank; structure data quality; biocuration; validation; OneDep; structure biology; macromolecular structure Improving the quality of 3D structure data in the Protein Data Bank with coordinate versioning supported by OneDep RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey,Piscataway, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=652
3:50pm - 4:15pm
ID: 1000 / MS-97: 4 Biological and macromolecular crystallography Oral/poster MS: New methods to fight the pandemic Keywords: SARS-CoV-2, main protease, neutron crystallography, protonation states, drug design Neutron crystallography for drug design targeting SARS-CoV-2 viral proteins Oak Ridge National Lab, Oak Ridge, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=653
4:15pm - 4:40pm
ID: 1207 / MS-97: 5 Biological and macromolecular crystallography Oral/poster MS: New methods to fight the pandemic Keywords: SARS-CoV-2, X-ray crystallography, multitemperature crystallography, protein structure, protein flexibility The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro) 1Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, England; 2Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031; 3Biology Department, Brookhaven National Laboratory, Upton, NY 11973; 4National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973; 5National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States; 6Department of Chemistry and Biochemistry, City College of New York, New York, NY 10031; 7Ph.D. Programs in Biochemistry, Biology, and Chemistry, The Graduate Center – City University of New York, New York, NY 10016 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=654
4:40pm - 5:05pm
ID: 1227 / MS-97: 6 Biological and macromolecular crystallography Oral/poster MS: Validation of cryoEM structures and maps, New methods to fight the pandemic Keywords: cryo-EM; SARS-CoV-2; model validation; mutations Validation of cryo-EM structures of SARS-CoV-2 and mapping genomic mutations STFC, Scientific Computing Department, Harwell, Didcot, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=655
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2:45pm - 5:10pm | MS-98: 2D type crystals and their heterostructures Location: Club C Session Chair: Matteo Bosi Session Chair: Adela Rodríguez-Romero Invited: Eli Sutter (USA), Xinliang Feng (Germany) |
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2:45pm - 2:50pm
ID: 1832 / MS-98: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 705 / MS-98: 2 All topics Invited lecture to session MS: 2D type crystals and their heterostructures Keywords: layered 2D materials, nanowires, GeS, cathodoluminescence, nanobeam electron diffraction 1D Nanowires of 2D Layered Materials: A New Frontier in Nanomaterials University of Nebraska-Lincoln, Lincoln, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=656
3:20pm - 3:50pm
ID: 1676 / MS-98: 3 Chemical crystallography, crystal structures Invited lecture to session MS: 2D type crystals and their heterostructures Keywords: graphene, organic crystalline materials, SMAIS method, 2D conjugated polymers Advances in organic 2D crystals Technische Universitaet Dresden, Dresden, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=657
3:50pm - 4:10pm
ID: 794 / MS-98: 4 Chemical crystallography, crystal structures Oral/poster MS: Crystal chemistry with emerging technology, 2D type crystals and their heterostructures Keywords: 2D layered single crystals, double perovskite, crystal growth, crystal structure, electrical properties Crystal growth and characterisation of organic-inorganic lead-free 2D double perovskite for application in radiation sensin 1Freiburg Materials Research Center FMF, Albert-Ludwigs-Universität Freiburg, Germany; 2Institute of Inorganic and Analytical Chemistry, Faculty of Chemistry and Pharmacy, Albert-Ludwigs-Universität Freiburg, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=658
4:10pm - 4:30pm
ID: 801 / MS-98: 5 All topics Oral/poster MS: Structure solution and poorly crystalline materials, 2D type crystals and their heterostructures Keywords: HRXRD, X-ray micro CT, wafer bonding, microfabrication, Impulse Current Bonding (ICB) Determination of stress, cracks and defects density in crystals after wafer-bonding processes: a novel HRXRD – X-ray micro CT conjoint analytical approach 1Center for X-ray Analytics, Empa, Ueberlandstrasse 129, Dubendorf, Switzerland; 2Department of Chemistry, University of Fribourg, Avenue de l'Europe 20, 1700 Fribourg, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=659
4:30pm - 4:50pm
ID: 288 / MS-98: 6 Bursary application Oral/poster MS: 2D type crystals and their heterostructures Keywords: Bilbao Crystallographic Server, symmetry, layer groups, layer and multilayer materials Crystallography online by the Bilbao Crystallographic Server: new computer tools for the study of layer and multi-layer materials 1Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe, Germany; 2Department of Physics Engineering, Hacettepe University, Ankara, Turkey; 3Departamento de Física de la Materia Condensada, Universidad del País Vasco UPV/EHU, Leioa, Spain; 4Laboratory of Quantum-size Heterostructures, Ioffe Institute, Saint Petersburg, Russia; 5Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia Bibliography
[1] Aroyo, M. I., Perez-Mato, J. M., Capillas, C., Kroumova, E., Ivantschev, S., Madariaga, G., Kirov, A. & Wondratschek H. (2006). Z. Krist. 221, 15-27. [2] Aroyo, M. I., Perez-Mato, J. M., Orobengoa, D., Tasci, E., de la Flor, G. & Kirov A (2011). Bulg. Chem. Commun. 43(2), 183-197. [3] International Tables for Crystallography Vol. E: Subperiodic-Groups (2002), edited by Kopský and D.B. Litvin. Dordrecht: Kluwer Academic Publischers. [4] de la Flor, G., Orobengoa, D., Evarestov, R. A., Kitaev, Y. E., Tasci, E. & Aroyo M. I. (2019). J. Appl. Cryst. 52, 1214-1221 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=660
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2:45pm - 5:10pm | MS-99: Non-covalent interactions in crystal engineering II Location: Club D Session Chair: Giuseppe Resnati Session Chair: Petra Bombicz Invited: Andrea Pizzi (Italy), Christian Jelsch (France) |
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2:45pm - 2:50pm
ID: 1833 / MS-99: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 753 / MS-99: 2 Chemical crystallography, crystal structures Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: Keywords: Selenocistinic acid, Chalcogen Bond, Glutathione peroxidase Seleninic acids as chalcogen bond donors: a molecular insight of GPx activity 1Politecnico di Milano, Milano, Italy; 2Indian Institute of Technology; 3Monash University; 4IITB-Monash Research Academy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=661
3:20pm - 3:50pm
ID: 853 / MS-99: 3 Chemical crystallography, crystal structures Oral/poster MS: Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering Keywords: intermolecular interactions ; electrostatic energy ; crystal packing Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios. 1CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France; 2University Felix Houphouet-Boigny, Abidjan, Côte d'Ivoire External Resource: https://www.xray.cz/iucrv/vidp.asp?id=662
3:50pm - 4:10pm
ID: 296 / MS-99: 4 Bursary application Oral/poster MS: Graphs, tilings and crystal structures, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems Keywords: tenoxicam, solvates, keto–enolic tautomerization The role of S-bond in tenoxicam keto–enolic tautomerization. 1Novosibirsk State University, Novosibirsk, Russian Federation; 2Boreskov Institute of Catalysis SB RAS; 3International Tomography Center; 4National Research Center “Kurchatov Institute”; 5Center for Energy Science and Technology, Skoltech Skolkovo Institute of Science and Technology Bibliography
[1] J. R. Patel , R. A. Carlton , T. E. Needham , C. O. Chichester and F. G. Vogt , Int. J. Pharm., 2012, 436 , 685 —706. [2] R. G. Cantera , M. G. Leza and C. M. Bachiller , J. Pharm. Sci., 2002, 91 , 2240 —2251 [3] G. Bolla , P. Sanphui and A. Nangia , Cryst. Growth Des., 2013, 13 , 1988 —2003 [4] B. R. Beno , K.-S. Yeung , M. D. Bartberger , L. D. Pennington and N. A. Meanwell , J. Med. Chem., 2015, 58 , 4383 —4438 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=663
4:10pm - 4:30pm
ID: 278 / MS-99: 5 Bursary application Oral/poster MS: Crystallography using large volume presses and diamond anvil cells, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: High-pressure X-ray diffraction, Membrane Diamond Anvil Cells, Halogen bonding, Mechanical Twinning, Periodic DFT calculations Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in lab 1Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France; 2Institut des Sciences Chimiques de Rennes (ISCR), UMR CNRS 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France Bibliography
1)Raju, K. B.; Ranjan, S.; Vishnu, V. S.; Bhattacharya, M.; Bhattacharya, B.; Mukhopadhyay, A. K.; Reddy, C. M. Rationalizing Distinct Mechanical Properties of Three Polymorphs of a Drug Adduct by Nanoindentation and Energy Frameworks Analysis: Role of Slip Layer Topology and Weak Interactions. Crystal Growth & Design 2018, 18 (7), 3927–3937. 2)Shukla, R.; Dhaka, A.; Aubert, E.; Vijayakumar-Syamala, V.; Jeannin, O.; Fourmigué, M.; Espinosa, E. Understanding Reactivity and Assembly of Dichalcogenides: Structural, Electrostatic Potential, and Topological Analyses of 3 H -1,2-Benzodithiol-3-One and Selenium Analogs. Crystal Growth & Design 2020, 20 (12), 7704–7725. https://doi.org/10.1021/acs.cgd.0c00961. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=664
4:30pm - 4:50pm
ID: 475 / MS-99: 6 Bursary application Oral/poster MS: Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering Keywords: cadmium(II), coordination polymers, cyanopyridine, flexible crystals Tuning mechanical responses of crystalline cadmium(II) coordination polymers through cyano functionality and halide anions Faculty of Science, University of Zagreb, Zagreb, Croatia Bibliography
1. M. Pisačić, I. Kodrin, N. Matijaković, N. Chatterjee, C. L. Oliver, B.-M. Kukovec, M. Đaković, Reversible Temperature-Stimulated Single- Crystal-to-Single-Crystal Conformational Polymorph Transformation in Cadmium(II) Coordination Trimer with a Water Vapor Sorption/Desorption Potential. (2020) Cryst.Growth Des. 20, 401-413. 2. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of deprotonated 2-bromonicotinic acid: crystal structure of a dinuclear paddle-wheel copper(II) complex. (2020) Acta Cryst. E 76, 225-230. 3. N. Politeo, M. Pisačić, M. Đaković, V. Sokol, B.-M. Kukovec, The first coordination compound of 6-fluoronicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoronicotinate and 4,4-bipyridine. (2020) Acta Cryst. E, 76, 500-505. 4. K. Varga, N. Lešić, B. Bogović, M. Pisačić, B. Panić, I. Biljan, I. Novak, H. Vančik, Thermally-Induced Reactions of Aromatic Crystalline Nitroso Compounds. (2019) ChemistrySelect, 4, 4709-4717. 5. M. Đaković, M. Borovina, M. Pisačić, C. B. Aakeröy, Ž. Soldin, B.-M. Kukovec, I. Kodrin, Mechanically Responsive Crystalline Coordination Polymers with Controllable Elasticity. (2018) Angew. Chem. Int. Ed. 57, 14801-14805. External Resource: https://www.xray.cz/iucrv/vidp.asp?id=665
4:50pm - 5:10pm
ID: 1157 / MS-99: 7 Chemical crystallography, crystal structures Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: Halogen bonding; cocrystal; polycyclic aromatic hydrocarbons Halogen Bonding for Aromatic Hydrocarbon Assembly in the Solid State McGill University, Montreal, Canada External Resource: https://www.xray.cz/iucrv/vidp.asp?id=666
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5:10pm - 6:10pm | Afternoon break 7: Coffee/tea Location: Exhibition and poster area |
5:10pm - 6:10pm | Poster - 48 Fragment screening: Fragment screening Session Chair: Alice Douangamath Session Chair: Lisa J. Keefe
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ID: 1975
/ Poster - 48 Fragment screening: 1
Poster session abstracts Poster Poster session abstracts ID: 1479
/ Poster - 48 Fragment screening: 2
Biological and macromolecular crystallography Poster MS: Fragment screening - 1 project, 100 datasets Keywords: crystallographic fragment screening, spliceosome, protein-protein interaction, structure-guided drug design Hundreds of starting points for spliceosomal PPI modulators identified by crystallographic fragment screening with the F2X-Universal Library 1Helmholtz-Zentrum Berlin, Macromolecular Crystallography, Albert-Einstein-Str. 15, 12489 Berlin, Germany; 2MAX IV Laboratory, BioMAX, Fotongatan 2, 224 84 Lund, Sweden; 3Freie Universität Berlin, Institute of Chemistry and Biochemistry, Laboratory of Structural Biochemistry, Takustraße 6, 14195 Berlin, Germany External Resource: https://www.xray.cz/iucrp/P_623
ID: 1404
/ Poster - 48 Fragment screening: 3
Biological and macromolecular crystallography Poster MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Anaemia, Hypoxia-inducible factor (HIF), Prolyl-hydroxylases (PHDs), Oxygenases, Molidustat HIF-Prolyl-Hydroxylase 2 Clinical Inhibitor Complex Structure and XChem Fragment-Based Screen Obtained with Succinate Co-Product Used as a Crystallisation Tool. 1Department of Chemistry, University of Oxford, Oxford, United Kingdom; 2Cardiovascular Research Institute, University of California, San Fransciso, CA, United States; 3Institute of Natural Medicine, University of Toyama, Toyama, Japan External Resource: https://www.xray.cz/iucrp/P_625
ID: 1062
/ Poster - 48 Fragment screening: 4
Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: fragment screening, protein crystallography, drug discovery Updates from FragMAX, a crystallographic fragment screening platform at MAX IV Laboratory MAX IV Laboratory, Lund University, PO Box 118, S-221 00 Lund, Sweden External Resource: https://www.xray.cz/iucrp/P_624
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5:10pm - 6:10pm | Poster - 49 Non-covalent: Non-covalent interactions in crystal engineering Session Chair: Petra Bombicz Session Chair: Giuseppe Resnati
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ID: 1976
/ Poster - 49 Non-covalent: 1
Poster session abstracts Poster Poster session abstracts ID: 1401
/ Poster - 49 Non-covalent: 2
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: host-guest complexes, macrocycle, pillar[n]arene How guest molecules affect on the self-assembly of carboxylated pillar[5]arene in its complexes Insitute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland External Resource: https://www.xray.cz/iucrp/P_633
ID: 449
/ Poster - 49 Non-covalent: 3
Bursary application Poster MS: Non-covalent interactions in crystal engineering Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: stacking, RAHB, CSD Supramolecular arrangements in the crystal structures and the interaction energy calculations of resonance-assisted hydrogen-bridged (RAHB) rings - RAHB/RAHB and RAHB/C6-aromatic contacts 1Innovation Center of the Faculty of Chemistry, Belgrade, Serbia; 2Faculty of Chemistry, University of Belgrade, Serbia Bibliography
Chapters in Books J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interaction Potential Energy Surfaces of Square-Planar Metal Complexes Containing Chelate Rings, Advances in Inorganic Chemistry, Rudi van Eldik and Ralph Puchta, Elsevier, March, 2019. Works in Scientific Journals I. M. Stanković, J. P. Blagojević Filipović, S. D. Zarić, Carbohydrate – Protein Aromatic Ring Interactions Beyond CH/π Interactions: A Protein Data Bank Survey And Quantum Chemical Calculations, Int. J. Biol. Macromol, 2020, accepted. D. P. Malenov, J. P. Blagojević Filipović, S. D. Zarić, Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes, 2020, Acta Cryst. B76, DOI: 10.1107/S2052520620002206. D. B. Ninković, J. P. Blagojević Filipović, M. B. Hall, E. N. Brothers, S. D. Zarić, What Is Special about Aromatic−Aromatic Interactions? Significant Attraction at Large Horizontal Displacement, 2020, ACS Central Science, DOI: 10.1021/acscentsci.0c00005. J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum- Chemical Calculations. Cryst. Growth Des., 2019, 19, 5619-5628. J. P. Blagojević, D. Ž. Veljković, S. D. Zarić, Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations, CrystEngComm, 2017, 19, 40 - 46. J. P. Blagojević, G. V. Janjić, .S D. Zarić , Very Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Rings, Crystals, 2016, 6, 34. J. P. Blagojević, S. D. Zarić, Stacking interactions of hydrogen-bridged rings stronger than stacking of benzene molecules, Chem. Commun, 2015, 51, 12989 - 12991. D. Z. Vojislavljević-Vasilev, G. V. Janjić, V. B. Medaković, J. P. Blagojević, S. D. Zarić, Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water, ChemPhysChem, 2014, 15, 2386 – 2396. Conferences J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of Planar Hydrogen-Bridged Rings, 1st International Conferences on Noncovalent Interactions (ICNI-2019), Lisbon, Portugal, 2019. J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of С6-aromatic rings and six-memberd resonance-assisted hydrogen-bridged rings, XXVI Conference of Serbian Crystallographic Society, Srebrno Jezero, Serbia, 2019. J. P. Blagojević Filipović, S. D. Zarić, Crystallographic and quantum-chemical study of stacking interactions of resonance-assisted hydrogen-bridged rings, 7th Conference of the Young Chemists of Serbia, Belgrade, Serbia, 2019. D. P. Malenov, J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking interactions of metal-chelate and hydrogen-bridged rings, Molecular Modeling in Chemistry and Biochemistry, Babes-Bolyai University, Cluj-Napoca, Romania, 2018. J. P. Blagojević Filipović, M. B. Hall, S. D. Zarić, Stacking Interactions of Hydrogen-Bridged Rings. Analyses of Crystal Structures and Quantum Chemical Calculations, 14th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Society of Physical Chemists of Serbia, Belgrade, Serbia, 2018. I. M. Stanković, J. P. Blagojević Filipović, S. D. Zarić, Interactions between Carbohydrates and Aromatic Amino Acids: A Crystallographic Survey, 25th Conference of the Serbian Crystallographic Society, Bajina Bašta, Serbia, 2018. J. P. Blagojević Filipović, S. D. Zarić, Stacking Interactions of Resonance-Assisted Hydrogen- -Bridged Rings, 25th Conference of the Serbian Crystallographic Society, Bajina Bašta, Serbia, 2018. J. P. Blagojević Filipović, D. Ž. Veljković, S. D. Zarić, Stacking Interactions between Hydrogen-Bridged Rings and C6-Aromatic Rings, 24th Conference of the Serbian Crystallographic Society, Vršac, Serbia, 2017. J. P. Blagojević, S. D. Zarić, Stacking Interaction of Planar Saturated Hydrogen-Bridged Rings, 23th Conference of the Serbian Crystallographic Society, Andrevlje, Serbia, 2016. G. V. Janjić, D. Z. Vojislavljević-Vasilev, V. B. Medaković, J. P. Blagojević, S. D. Zarić, The distribution of water molecules around C6-aromatic ring in crystal structures of small molecules and proteins, Summer School on Applied Supramolecular Chemistry, Belgrade, Serbia, 2014. G. V. Janjić, V. B. Medaković, J. P. Blagojević, D. Z. Vojislavljević-Vasilev, S. D. Zarić, The Influence of Supramolecular Structures in Crystals on Interactions of Water Molecules and Aromatic Rings ., 21th Conference of the Serbian Crystallographic Society, Užice, Serbia, 2014. D. Z. Vojislavljević, V. B. Medaković, J. P. Blagojević, G. V. Janjić, S. D. Zarić, Interactions between water molecule and C6-aromatic group with parallel-down orientation, International Summer School on Supramolecular Chemistry, Serbia, 2013. J. P. Blagojević, D. Z. Vojislavljević, G. V. Janjić, S. D. Zarić, The study of parallel interactions between coordinating water molecule and aromatic group, International Workshop – Sensing Applications of Supramolecular Chemistry, Plovdiv, Bulgaria, 2013. J. P. Blagojević, D. Z. Vojislavljević-Vasilev, А. S. Marković, G. V. Janjić, S. D. Zarić, Parallel alignment interactions of Coordinating Water Molecule and C6-Aromatic Group, 20th Conference of the Serbian Crystallographic Society, Avala, Serbia, 2013. A. S. Marković, Z. Jović, J. P. Blagojević, D. Z. Vojislavljević, J. Andrić, G. V. Janjić, S. D. Zarić, Influence of Aqua Ligands’ Orientation on Stability of Aqua-Metal Complexes, 1st Conference of the Young Chemists of Serbia, Belgrade, Serbia, 2012. Z. Jović, A. S. Marković, J. P. Blagojević, D. Z. Vojislavljević, J. Andrić, G. V. Janjić, S. D. Zarić, Orientations of Aqua Ligands in Crystal Structure of Hexaaqua-Metal Complexes, 19th Conference of the Serbian Crystallographic Society, Bela Crkva, Serbia, 2012. D. Z. Vojislavljević, J. P. Blagojević, G. V. Janjić, D. Ž. Veljković, S. D. Zarić, Theoretical Study of O-H/π Interactions between Coordinated and Non-Coordinated Water Molecule with C6-Aromatic Ring, 49th Meeting of the Serbian Chemical Society, Kragujevac, Serbia, 2011. External Resource: https://www.xray.cz/iucrp/P_635
ID: 862
/ Poster - 49 Non-covalent: 4
Chemical crystallography, crystal structures Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: polymorphism; co-crystal; Ag(I) coordination polymer; curcumin; ethylcellulose Polymorphism and structural characterization of a Silver(I) coordination polymer: an inorganic-polymer co-former in the preparation of curcumin containing co-crystals 1Università della Calabria, Arcavacata di Rende , Italy; 2Università della Basilicata, Potenza, Italy External Resource: https://www.xray.cz/iucrp/P_630
ID: 1054
/ Poster - 49 Non-covalent: 5
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: enantiomer separation, double salt, stereochemistry, hydrogen bonding, halogen interactions A bug in enantiomer separation: double salt formation – diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate 1Chemical Crystallography Research Laboratory, Research Centre for Natural Sciences, Hungary; 2Plasma Chemistry Research Group, Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungary; 3Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest, Hungary; 4Organocatalysis Research Group, Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary External Resource: https://www.xray.cz/iucrp/P_629
ID: 1211
/ Poster - 49 Non-covalent: 6
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Keywords: Clopamide, solvatomorphs, polymorphs, isostructural, copper(II) complexes Structural study of Clopamide drug and copper (II) complexes under different crystallization conditions Centre for Structural Science, Research Centre for Natural Sciences, Budapest, Hungary External Resource: https://www.xray.cz/iucrp/P_638
ID: 118
/ Poster - 49 Non-covalent: 7
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: CSD, Intermolecular interactions, metallocenes, electrostatic complementarity Interaction between metallocene units Vinca Institute of Nuclear Sciences, University of Belgrade, Belgrade, Serbia ID: 1070
/ Poster - 49 Non-covalent: 8
Chemical crystallography, crystal structures Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: aromatic stacking; H-bonds; halogen interactions; molecular conformation; molecular Voronoi surface Two sides of a molecular surface for analysis of non-covalent interactions A.N. Nesmeyanov Institute of Organoelement Compounds, RAS, Moscow, Russian Federation External Resource: https://www.xray.cz/iucrp/P_641
ID: 1696
/ Poster - 49 Non-covalent: 9
Poster sessions Poster Posters only: Non-covalent interactions in crystal engineering Keywords: cocrystals; purine alkaloids; grinding cocrystallization; supramolecular synthons; X-ray structural analysis Synthesis and supramolecular analysis of novel purine alkaloid cocrystals with trimesic and hemimellitic acids Department of Chemistry, Adam Mickiewicz University, 61-614 Poznań, Poland External Resource: https://www.xray.cz/iucrp/P_637
ID: 1421
/ Poster - 49 Non-covalent: 11
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Keywords: Crystal Engineering, Polymorphism, Halogen Bonding, Organic Co-Crystals Tailoring Crystal Structures and Polymorphs of Halogen-Bonded Supramolecular Assemblies: Co-Crystals of Hexahalogenated Benzenes and 2,3,5,6-Tetramethylpyrazine Department of Chemistry & Biomolecular Sciences, University of Ottawa, Ottawa, Canada External Resource: https://www.xray.cz/iucrp/P_640
ID: 1047
/ Poster - 49 Non-covalent: 13
Chemical crystallography, crystal structures Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: Organic-inorganic hybrid compound, rhodium (III) halide; iron (III) halide; α, ω-diammonioalkane, crystal engineering; non-covalent intermolecular interactions Synthesis and single crystal structure determination of a new mixed-metal organic–inorganic hybrid of discrete transition metal halide complexes and α, ω-diammonioalkane assembled through non-covalent intermolecular interactions : [NH3(CH2)6NH3]4[RhCl6][FeCl4]Cl4 Heinrich Heine University of Duesseldorf, Düsseldorf, Germany External Resource: https://www.xray.cz/iucrp/P_627
ID: 471
/ Poster - 49 Non-covalent: 14
Bursary application Oral/poster MS: Non-covalent interactions in crystal engineering Keywords: steric hindrance; hydrogen bond; hydrates; amine; Influence of steric hindrance on the hydrates formation. The case of 2,2,6,6-tetramethylpiperidine and 3,3,5,5-tetramethylmorpholine University of Warsaw, Warsaw, Poland Bibliography
1. P. Socha, B. Prus, Ł. Dobrzycki, R. Boese, M. K. Cyrański, “Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study”, CrystEngComm, 23 (2021), 1251-12621 2. F. D. Mendi, A. Sh. Saljooghi, M. Ramezani, R. Kruszynski ,M. Poupon, M. Kucerakova, V. Huch, P. Socha, M. Babaei, M. Alibolandi, “Five new complexes with deferiprone and N,N-donor ligands: evaluation of cytotoxicity against breast cancer MCF-7 cell line and HSA-binding determination”, Journal of Biomolecular Structure and Dynamics,(2020), DOI: 10.1080/07391102.2020.1782769 3. T. Wojciechowski, Z. Ochal, P. Socha, Ł. Dobrzycki, W. Ziemkowska, „Reactions of β‐keto sulfones with t‐butyl aluminum compounds: Reinvestigation of tri‐t‐butyl aluminum synthesis”, Applied Organometallic Chemistry, 34 (2020), e5961. 4. P. Wałejko, J. Bukowicki, Ł. Dobrzycki, P. Socha, K. Paradowska, „Phenyl glycosides – Solid-state NMR, X-ray diffraction and conformational analysis using genetic algorithm”, Chemical Physics 519 (2019), 126-136 5. P. Wałejko, Ł. Dobrzycki, A. Ratkiewicz, P. Socha, S. Witkowski, M.K. Cyrański, „An X-ray and Natural Bond Orbital (NBO) structural study of α-tocopheryl and 2,2,5,7,8-pentamethylchroman-6-yl succinates”, Journal of Saudi Chemical Society 23(3) (2019), 365-377 6. L. Dobrzycki, P. Socha, A. Ciesielski, R. Boese, M.K. Cyrański, „Formation of Crystalline Hydrates by Nonionic Chaotropes and Kosmotropes: Case of Piperidine”, Crystal Growth and Design 19(2) (2019), 1005-1020 7. D. Basiak, Ł. Dobrzycki, P. Socha, P. Rzepinski, A. Plichta, K. Bujnowski, L. Synoradzki, N. Orlowska, W. Ziemkowska, „Aminophenolates of aluminium, gallium and zinc: Synthesis, characterization and polymerization activity”, Applied Organometallic Chemistry 31 (2017), e3748 8. D. Basiak, T. Wojciechowski, A. Plichta, Z. Ochal, P. Socha, P. Rzepinski, Ł. Dobrzycki,W. Ziemkowska, „Chiral dialkylaluminum 6,7-dihydro-5H-pyrrolo[1,2-a] imidazol-7-olates: Synthesis, characterization and polymerization activity”, Journal of Organometallic Chemistry 848 (2017), 302-308 9. D. Basiak, W. Ziemkowska, P. Socha, Ł. Dobrzycki, Z. Ochal, E. Pindelska, „Coordination modes of 2-mercapto-1,3-benzothiazolate in gallium and indium complexes”, Journal of Coordination Chemistry 70 (2017),1528-1535 10. E. Jaskowska, D. Basiak, Ł. Dobrzycki, P. Rzepinski, P. Socha, C. Cadar, I. Justyniak, T. Wojciechowski, W. Ziemkowska, „Reactions of trialkyl aluminum and trialkyl gallium with the N-tert-butyl amide of succinic acid: Molecular and supramolecular structures of the products”, Journal of Organometallic Chemistry 819 (2016), 228-236, 11. P. Socha, Ł. Dobrzycki, „Crystal structure of 4,4 '-bipiperidinium dichloride 0.12 hydrate, C10H22N2Cl2 center dot 0.12 H2O” Zeitschrift fur Kristallographie-New Crystal Structures 231 (2016), 693-694 12. K. Ostrowska, D. Maciejewska, Ł. Dobrzycki, P. Socha, „Solid state structure by X-ray and C-13 CP/MAS NMR of new 5-[2-(N,N-dimethylamino)ethoxy]-4,7-dimethylcoumarins”, Journal of Molecular Structure 1112 (2016), 25-35 External Resource: https://www.xray.cz/iucrp/P_639
ID: 393
/ Poster - 49 Non-covalent: 15
Bursary application Poster MS: Materials for energy conversion and storage, Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: sigma-hole, CSD, DFT σ-hole interaction properties of divalent sulfur University of Kinshasa, Kinshasa, Congo, Democratic Republic of the Bibliography
Bibelayi, D. ; Lundemba, A.S. ; Allen, F.H. ; Galek, P.T.A. ; Pradon, J. ; Reilly, A.M. ; Groom, C.R.; Yav, Z.G. “Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones » acta cryst. B27(2016). Dikima D. Bibelayi, Pitchouna I. Kilunga, Albert S. Lundemba, Mathieu k. Bokolo, Puis t. Mpiana, Philippe v. Tsalu, Juliette Pradon, Colin c. Groom, Celine w. Kadima, Luc Van Meervelt, Zephyrin g. Yav. « Interaction of iron (iii)-5,10,15,20-tetrakis (4-sulfonatophenyl) porphyrin with chloroquine, quinine and quinidine » crystal structure theory and application, 2017, 6, 25-38. Lundemba Singa a., Bibelayi Dikima, Juliette Pradon, Anthony m. Reilly, Muswema l. Jeremie, Colin r. Groom, and Zephyrin g. Yav “sigma-hole bonding at r1-se-r2 donors” iucr2017-abstract (2017). Kilembe, J.T.,Lundemba, A.S., Bibelayi, D.D., Ndefi, G.M.,Pradon, J. and Yav, Z.G. (2019) “Docking of Human Heat Shock Protein 90 with Selenoderivatives of Geldanamycin”. Crystal Structure Theory and Applications, 8, 13-27. ID: 1514
/ Poster - 49 Non-covalent: 16
Chemical crystallography, crystal structures Poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Non-covalent interactions in crystal engineering Keywords: Hypodiphosphate, organic-inorganic hybrid, crystal structure, anionic network, thiazolium salts Architecture of hydrogen-bonded anionic substructure vs cation type in thiazolium hypodiphosphates University of Wrocław, Wrocław, Poland External Resource: https://www.xray.cz/iucrp/P_628
ID: 1474
/ Poster - 49 Non-covalent: 17
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Keywords: Bisphenol A, Functional molecule, X-ray structure analysis, Solvates The crystal structure of four solvates of a bisphenol derivative. 1Yokohama National Univerity, Yokohama, Japan; 2Mitsubishi Chemical Corporation Osaka R&D Center, Osaka, Japan External Resource: https://www.xray.cz/iucrp/P_631
ID: 1644
/ Poster - 49 Non-covalent: 18
Chemical crystallography, crystal structures Poster MS: Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Pi-pi stacking, non-covalent interactions, crystal engineering Controlling π-Stacking Interactions in a Series of Novel Heteroacene Derivatives Wilfrid Laurier University, Waterloo, Canada External Resource: https://www.xray.cz/iucrp/P_634
ID: 1884
/ Poster - 49 Non-covalent: 19
Poster sessions Poster Posters only: Non-covalent interactions in crystal engineering Keywords: DFMO, supramolecular synthon, antiviral and anticancer pan-drug The first supramolecular consideration on crystal of DFMO – promising antiviral and anticancer pan-drug Technical University of Lodz, Poland, Lodz, Poland |
5:10pm - 6:10pm | Poster - 50 High Pressure: High Pressure Crystallography Session Chair: Przemyslaw Dera Session Chair: Jon Henry Eggert Session Chair: Lars Ehm Session Chair: Vitali Prakapenka
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ID: 1977
/ Poster - 50 High Pressure: 1
Poster session abstracts Poster Poster session abstracts ID: 659
/ Poster - 50 High Pressure: 2
All topics Oral/poster MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Keywords: High-pressure research, photon-counting x-ray detector, cadmium telluride, powder diffraction, time-resolved EIGER2 CdTe detectors for hard X-ray research under extreme conditions DECTRIS Ltd., 5405 Baden-Daettwil, Switzerland External Resource: https://www.xray.cz/iucrp/P_649
ID: 381
/ Poster - 50 High Pressure: 3
Bursary application Oral/poster MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Keywords: completeness, diamond anvil cell, high pressure, methodology Completeness of data in XRD experiments using Diamond Anvil Cell Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland Bibliography
> D. Tchoń, D. Trzybiński, A. Wrona-Piotrowicz, A. Makal, Polymorphism and resulting luminescence properties of 1-acetylpyrene, CrystEngComm 21, 5845 (2019) > D. Tchoń, A. Makal, Structure and piezochromism of pyrene-1-carbaldehyde at high pressure, Acta Cryst B 75, 343 (2019) > D. Tchoń, A. Makal, M. Gutmann, K. Woźniak, Doxycycline hydrate and doxycycline hydrochloride dihydrate – crystal structure and charge density analysis, Zeitschrift fur Kristallographie - Crystalline Materials 233, 649 (2018) External Resource: https://www.xray.cz/iucrp/P_642
ID: 273
/ Poster - 50 High Pressure: 4
Bursary application Oral/poster MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography, Non-covalent interactions in crystal engineering Keywords: Crystal structure, L-Arg homologue, Hydrogen bond, High pressure, SHG Pressure dependence of crystal and molecular structure and NLO response of L-Arg homologue salts. 1Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wrocław 2, P.O. Box 1410, Poland; 2Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland; 3Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, Poznań, 61-614, Poland Bibliography
Rejnhardt, P., Baran, J., & Daszkiewicz, M. (2019). Phase transition in polar 2-nitroanilinium nitrate. Graph-set approach of hydrogen bonding patterns and analysis of vibrational spectra. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 207. https://doi.org/10.1016/j.saa.2018.09.041 Rejnhardt, P., Drozd, M., & Daszkiewicz, M. (2020). Phase transition in 2-nitroanilinium bisulphate. Graph-set analysis, spectroscopic and theoretical studies. Journal of Molecular Structure, 127772. https://doi.org/10.1016/j.molstruc.2020.127772 Rejnhardt P. & Daszkiewicz M. (2021) Crystal structure, theoretical and vibrational analysis of isostructural salts of l-arginine analogue, (S)-2-amino-3-guanidinopropanoic acid. Journal of Molecular Structure, Volume 1229, 5 April 2021, 129620. https://doi.org/10.1016/j.molstruc.2020.129620 Rejnhardt, P., Daszkiewicz, M. Crystal structure and vibrational spectra of salts of 1H-pyrazole-1-carboxamidine and its protonation route. Struct Chem (2020). https://doi.org/10.1007/s11224-020-01671-0 External Resource: https://www.xray.cz/iucrp/P_646
ID: 1520
/ Poster - 50 High Pressure: 5
All topics Poster MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography, Disordered materials: spectroscopic and scattering techniques Keywords: site disorder, neutron diffraction, high pressure, maximum entropy method, pair distribution function Reinvestigation of site-disorder in dense ice by in-situ neutron diffraction techniques 1Geochemical Research Center, Graduate School of Science, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo, 113-0033, Japan; 2IMPMC, UMR 7590, Sorbonne Université, Paris, France; 3Institut Laue-Langevin, Grenoble, France; 4Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, IQBRC Bldg, 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan; 5J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata, Tokai-mura, Ibaraki 319-1195, Japan; 6Geodynamics Research Center, Ehime University, Matsuyama 790-8577, Japan; 7Institute for Materials Research, Tohoku University, Sendai, Japan External Resource: https://www.xray.cz/iucrp/P_644
ID: 1509
/ Poster - 50 High Pressure: 6
All topics Poster MS: High pressure crystallography Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: Uniaxial pressure, Single crystal diffraction, Synchrotron beamline, Mn3Ge Uniaxial pressure in a High-resolution X-ray Diffraction environment 1Brazilian Synchrotron Light Laboratory, Brazilian Center for Research in Energy and Materials, Campinas, SP, 13083-970, Brazil; 2Institute of Physics "Gleb Wataghin", University of Campinas – UNICAMP, 13083-859, Campinas, SP, Brazil External Resource: https://www.xray.cz/iucrp/P_650
ID: 1489
/ Poster - 50 High Pressure: 7
Physics and fundamental crystallography Poster MS: High pressure crystallography Keywords: IUCr2021, abstracts, X-ray powder diffraction, mechanochemistry, in situ In situ XRPD of the synthesis of corundum from boehmite during ball milling. 1Max-Planck-Institut für Kohlenforschung, Heterogeneous Catalysis, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany; 2Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg, Germany External Resource: https://www.xray.cz/iucrp/P_647
ID: 1709
/ Poster - 50 High Pressure: 8
Physics and fundamental crystallography Oral/poster MS: Crystallography using large volume presses and diamond anvil cells Keywords: superconductivity, amorphous density, metavalent Polyamorphizationinduced superconductivity in Sb2Se3 Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai, China, People's Republic of External Resource: https://www.xray.cz/iucrp/P_651
ID: 1783
/ Poster - 50 High Pressure: 9
All topics Oral/poster MS: High pressure crystallography Keywords: Impact energy; Mechanochemical synthesis; Phase transformation; Mill New materials development utilizing mechanochemical synthesis 1Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa, Honolulu, Hawaii 96822, USA; 2GeoSoiEnviro CARS, Argonne National Laboratory, University of Chicago, Argonne, Illinois 60439, USA External Resource: https://www.xray.cz/iucrp/P_645
ID: 1706
/ Poster - 50 High Pressure: 10
Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Posters only: Structure and phase transitions in advanced materials Keywords: Topological Insulator; High Pressure; Density Functional Theory; Phase Transition Exploring the high pressure bcc alloy phase of topological Insulator PbBi4Te7: synchrotron x-ray diffraction measurement and DFT simulations 1Bhabha Atomic Research Centre India, Mumbai, India; 2Homi Bhabha national institute Mumbai India External Resource: https://www.xray.cz/iucrp/P_648
ID: 1656
/ Poster - 50 High Pressure: 11
Physics and fundamental crystallography Oral/poster MS: Crystallography using large volume presses and diamond anvil cells, High pressure crystallography Keywords: High pressure, synchrotron X-ray techniques, XRD, XPCS, tomography Researches on pressure induced phase transitions using multiple synchrotron X-ray techniques: From crystalline to non-crystalline samples 1Harbin Institute of Technology, Harbin, China, People's Republic of; 2HPSTAR, Beijing, China, People's Republic of |
5:10pm - 6:10pm | Poster - 51 Stimuli: Stimuli-responsive crystalline compounds Session Chair: Chiara Massera Session Chair: Ivan Halasz
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ID: 1978
/ Poster - 51 Stimuli: 1
Poster session abstracts Poster Poster session abstracts ID: 1720
/ Poster - 51 Stimuli: 2
Chemical crystallography, crystal structures Poster MS: Stimuli-responsive crystalline compounds Keywords: Flexible Crystals, Polymorphs, Waveguides Polymorphic tuning of a flexible organic crystal optical waveguide 1Federal Institute for Materials Research and Testing (BAM); 2Humboldt-Universität zu Berlin; 3Helmholtz-Zentrum Berlin für Materialien und Energie External Resource: https://www.xray.cz/iucrp/P_655
ID: 1701
/ Poster - 51 Stimuli: 3
Chemical crystallography, crystal structures Poster MS: Stimuli-responsive crystalline compounds Keywords: Mechanical flexibility; Coordination polymer; ab initio simulations Mechanical Flexibility in 1D Coordination Polymer Crystals Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin, Germany External Resource: https://www.xray.cz/iucrp/P_653
ID: 710
/ Poster - 51 Stimuli: 4
Bursary application Oral/poster MS: Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering Keywords: Flexible Crystal; Green Fluorescent Protein Chromophore; Mechanical Property; Fluorescence Properties; π-Stacking Interactions. Mechanical-Bending-Induced Fluorescence Enhancement in Plastically Flexible Crystals of a GFP Chromophore Analogue IISER Kolkata, Mohanpur, India Bibliography
[1] Reddy, C. M., Krishna, G. R. & Ghosh, S. (2010), CrystEngComm, 12, 2296. [2] Hayashi, S. & Koizumi, T. (2016), Angew. Chem. Int. Ed. 55, 2701. [3] Bhattacharya, B., Roy, D., Dey, S., Puthuvakkal, A., Bhunia, S., Mondal, S., Chowdhury, R., Bhattacharya, M., Mandal, Mrinal., Manoj, K., Mandal, P. K. & Reddy, C. M. (2020), Angew. Chem. Int. Ed. 59, 19878. [4] Fabbiani, P. A. & Pulham, C. R. (2006), Chem. Soc. Rev. 35, 932. [5] Annadhasan, M., Agrawal, A. R., Bhunia, S., Pradeep, V. V., Zade, S. S., Reddy, C. M. & Chandrasekar, R. (2020), Angew. Chem. Int. Ed. 59, 13852. External Resource: https://www.xray.cz/iucrp/P_654
ID: 712
/ Poster - 51 Stimuli: 5
Bursary application Oral/poster MS: Stimuli-responsive crystalline compounds Keywords: crystal engineering; organic plastic crystals; ductility & malleability; adaptable electronics; dihydrogen bonding Metal-like Ductility and Malleability in Organic Plastic Crystals IISER Kolkata, Mohanpur, India Bibliography
[1] Saha, S., Mishra, M. K., Reddy, C. M. & Desiraju, G. R. (2018). Acc. Chem. Res. 51, 2957-2967. [2] Mondal, A., Bhattacharya, B., Das, S., Bhunia, S., Chowdhury, R., Dey, S., & Reddy, C. M. (2020). Angew. Chem. Int. Ed. 59, 2-12. [3] Harada, J., Shimojo, T., Oyamaguchi, H., Hasegawa, H., Takahashi, Y., Satomi, K., Suzuki, Y., Kawamata, J. & Inabe, T. (2015). Nat. Chem 8, 946-952. [4] Li, B., Kawakita, Y., Kawamura, S. O., Sugahara, T., Wang, H., Wang, J., Chen, Y., Kawaguchi, S. I., Kawaguchi, S., Ohara, K., Li, K., Yu, D., Mole, R., Hattori, T., Kikuchi, T., Yano, S. I., Zhang, Z., Zhang, Z., Ren, W., Lin, S., Sakata, O., Nakajima, K. & Zhang, Z. (2019). Nature, 567, 506-510. [5] Das, S., Mondal, A. & Reddy, C. M. (2021). Chem. Soc. Rev. 49. 8878-8896. External Resource: https://www.xray.cz/iucrp/P_575
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5:10pm - 6:10pm | Poster - 52 Time-resolved: Time resolved phase evolution, interaction and crystallization in soft matter Session Chair: Jrjeng Ruan Session Chair: Mitsuhiro Shibayama
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ID: 1979
/ Poster - 52 Time-resolved: 1
Poster session abstracts Poster Poster session abstracts ID: 452
/ Poster - 52 Time-resolved: 2
Bursary application Poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Posters only: Crystallographic analysis of films and surfaces Keywords: Protein Crystallization, SAXS, SANS, Langmuir films, XSW The organization of stable pre-crystallization phase from oligomers in lysozyme solution with different precipitates and the thin films formation at the air-liquid/air-substrate interfaces from the crystallization solutions 1Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; 2National Research Centre “Kurchatov Institute” Bibliography
1.A.V. Kazak, M.A. Marchenkova, T.V. Dubinina, A.I. Smirnova, L.G. Tomilova, A.V. Rogachev, D.N. Chausov, A.A. Stsiapanau, N.V. Usol’tseva. Self-organization of octa-phenyl-2,3-naphthalocyaninato zinc floating layers. New journal of chemistry. 2020. Vol. 44. P. 3833-3837 (IF 3.069, DOI: 10.1039/C9NJ06041C, Q1) 2.A.V. Kazak, M.A. Marchenkova, A.I. Smirnova, A.Yu. Seregin, A.V. Rogachev, J. Warias, B. Murphy, E.Yu. Tereschenko, N.V. Usol’tseva. Floating layer structure of mesogenic phthalocyanine of A3B-type. Mendeleev communications. 2020. Vol. 30. № 2. P. 52-54 (IF 2.010, DOI: 10.1016/j.mencom.2020.01.017, Q2) 3.M.A. Marchenkova, I.P. Kuranova, V.I. Timofeev, A.S. Boikova, P.V. Dorovatovskii, Y.A. Dyakova, K.B. Ilina, Y.V. Pisarevskiy, M.V. Kovalchuk. The binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme. Journal of Biomolecular Structure and Dynamics. 2019. Dec 6: 1-13 (IF 3.31 DOI: 10.1080/07391102.2019.1696706, Q2) 4.A. Smirnova, A. Kazak, M. Kovaleva, M. Marchenkova, A. Rogachev, D. N. Chausov, E. Glukhovskoy, N. Usol'tseva. BAM and GID structural investigation of 1,4,8,11,15,18-hexahexyloxy-22,23,24,25-tetrachlorophthalocyanine floating layers. Journal of Physics: Conference Series. 2019. Vol. 1309. P. 012023 (IF 0.69 DOI: 10.1088/1742-6596/1309/1/012024, Q3) 5.M.V. Kovalchuk, A.S. Boikova, Y.A. Dyakova, K.B. Ilina, P.V. Konarev, M.A. Marchenkova, P.A. Prosekov, A.V. Rogachev, A.Yu. Seregin. Structural characteristics of lysozyme Langmuir layers grown on a liquid surface from an oligomeric mixture formed in the early stages of lysozyme crystallization. Thin Solid Films. 2019. Vol. 677. P. 13-21 (IF 1.888, DOI: 10.1016/j.tsf.2019.02.051, Q2) 6.A.M. Popov, A.S. Boikova, V.V. Volkov, Yu.A. Dyakova, K.B. Ilina, P.V. Konarev, M.A. Marchenkova, G.S. Peters, Yu.V. Pisarevsky, M.V. Kovalchuk. Microfluidic Cell for Studying the Precrystallization Stage Structure of Protein Solutions by Small-Angle X-Ray Scattering. Crystallography Reports. 2018. Vol. 63. № 5. P. 713–718 (IF 0.751, DOI: 10.1134/S0023476118050235, Q2) 7.A.S. Boikova, Y.A. Dyakova, K.B. Ilina, P.V. Konarev, A.E. Kryukova, A.I. Kuklin, M.A. Marchenkova, B.V. Nabatov, A.E. Blagov, Y.V. Pisarevsky, M.V. Kovalchuk. Octamer formation in lysozyme solutions at the initial crystallization stage detected by small-angle neutron scattering. Acta Crystallographica Section D. 2017. D73. P. 591–599 (IF 3.227, DOI: 10.1107/S2059798317007422, Q1) 8.M.V. Kovalchuk, A.S. Boikova, Yu.A. Dyakova, M.A. Marchenkova, A.M. Opolchentsev, Yu.V. Pisarevsky, P.A. Prosekov, A.Yu. Seregin. Modification of the Langmuir–Schaefer Method for Fabrication of Ordered Protein Films. Crystallography Reports. 2017. Vol. 62. №4. P. 632–638 (IF 0.751, DOI: 10.1134/S1063774517040125, Q2) 9.M.V. Kovalchuk, A.E. Blagov, Y.A. Dyakova, A.Y. Gruzinov, M.A. Marchenkova, G.S. Peters, Y.V. Pisarevsky, V.I. Timofeev, V.V. Volkov. Investigation of the initial crystallization stage in lysozyme solutions by small-angle X-ray scattering. Crystal Growth & Design. 2016. Vol. 16. № 4. P. 1792-1797 (IF 4.153, DOI: 10.1021/acs.cgd.5b01662, Q1) 10.Y.A. Dyakova, M.A. Marchenkova, A.Y. Seregin, L.R. Imamova, E.Y. Tereschenko, V.V. Klechkovskaya, M.V. Kovalchuk, A.S. Alekseev. Orientation of donor-acceptor dyad molecules in Langmuir-Schaefer monolayers revealed by X-ray reflectometry. Mendeleev communications. 2016. Vol. 26. № 2. P. 149-151 (IF 2.010, DOI: 10.1016/j.mencom.2016.03.023, Q2) 11.А.V. Kazаk, N.V. Usol’tseva, A.I. Smirnova, Yu.А. Dyakova, М.А. Маrchenkova, B.V. Nabatov, Е.Yu. Tereschenko, I.V. Kholodkov. Optical properties and supramolecular organization of mix-substituted phthalocyanine holmium complex in Langmuir-Schaefer films. Macroheterocycles. 2015. Vol. 8. № 3. P. 284-289 (IF 1.086, DOI: 10.6060/mhc150972k, Q3) 12.M.A. Marchenkova, Y.A. Dyakova, E.Y. Tereschenko, M.V. Kovalchuk, Y.A. Vladimirov. The cytochrome c complexes with cardiolipin monolayer formed under different surface pressure. Langmuir. 2015. Vol. 31. № 45. P. 12426-12436 (IF 3.683, DOI: 10.1021/acs.langmuir.5b03155, Q1) External Resource: https://www.xray.cz/iucrp/P_658
ID: 454
/ Poster - 52 Time-resolved: 3
Bursary application Poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Protein Oligomers, Protein solution, Protein Crystallization, Crystal Growth, SAXS The formation of pre-crystallization oligomers in protein solutions during crystal growth 1Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences; 2National Research Centre “Kurchatov Institute” Bibliography
1.Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Kryukova, A.E., Kuklin, A.I., Marchenkova, M.A., Nabatov, B.V., Blagov, A.E., Pisarevsky, Y.V., Kovalchuk, M.V. «Octamer formation in lysozyme solutions at the initial crystallization stage detected by small-angle neutron scattering» // (2017) Acta Crystallographica Section D: Structural Biology, 73 (7), pp. 591-599. DOI: 10.1107/S2059798317007422 2.Boikova, A.S., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Blagov, A.E., Pisarevskii, Y.V., Koval’chuk, M.V. «Small-angle X-ray scattering study of the influence of solvent replacement (from H2O to D2O) on the initial crystallization stage of tetragonal lysozyme» // (2017) Crystallography Reports, 62 (6), pp. 837-842. DOI: 10.1134/S1063774517060074 3.Popov, A.M., Boikova, A.S., Volkov, V.V., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Marchenkova, M.A., Peters, G.S., Pisarevskii, Y.V., Koval’chuk, M.V. «Microfluidic Cell for Studying the Precrystallization Stage Structure of Protein Solutions by Small-Angle X-Ray Scattering» // (2018) Crystallography Reports, 63 (5), pp. 713-718. DOI: 10.1134/S1063774518050231 4.Boikova, A.S., D’yakova, Y.A., Il’ina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Pisarevskii, Y.V., Koval’chuk, M.V. «Investigation of the Pre-crystallization Stage of Proteinase K in Solution (Influence of Temperature and Precipitant Type) by Small-Angle X-Ray Scattering» // (2018) Crystallography Reports, 63 (6), pp. 865-870. DOI: 10.1134/S1063774518060068 5.Kovalchuk, M.V., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Kryukova, A.E., Marchenkova, M.A., Pisarevsky, Y.V., Timofeev, V.I. «Pre-crystallization phase formation of thermolysin hexamers in solution close to crystallization conditions» // (2019) Journal of Biomolecular Structure and Dynamics, 37 (12), pp. 3058-3064. DOI: 10.1080/07391102.2018.1507839 6.Marchenkova, M.A., Konarev, P.V., Rakitina, T.V., Timofeev, V.I., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Korzhenevskiy, D.A., Yu Nikolaeva, A., Pisarevsky, Y.V., Kovalchuk, M.V. «Dodecamers derived from the crystal structure were found in the pre-crystallization solution of the transaminase from the thermophilic bacterium Thermobaculum terrenum by small-angle X-ray scattering» // (2019) Journal of Biomolecular Structure and Dynamics, in press. DOI: 10.1080/07391102.2019.1649195 7.Marchenkova, M.A., Kuranova, I.P., Timofeev, V.I., Boikova, A.S., Dorovatovskii, P.V., Dyakova, Y.A., Ilina, K.B., Pisarevskiy, Y.V., Kovalchuk, M.V. «The binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme» // (2019) Journal of Biomolecular Structure and Dynamics, in press. DOI: 10.1080/07391102.2019.1696706 8.Dyakova, Y.A., Boikova, A.S., Ilina, K.B., Konarev, P.V., Marchenkova, M.A., Pisarevsky, Y.V., Timofeev, V.I., Kovalchuk, M.V. «Study of the Influence of a Precipitant Cation on the Formation of Oligomers in Crystallization Solutions of Lysozyme Protein» // (2019) Crystallography Reports, 64 (1), pp. 11-15. DOI: 10.1134/S1063774519010061 9.Kovalchuk, M.V., Boikova, A.S., Dyakova, Y.A., Ilina, K.B., Konarev, P.V., Marchenkova, M.A., Pisarevskiy, Y.V., Prosekov, P.A., Rogachev, A.V., Seregin, A.Y. «Structural characteristics of lysozyme Langmuir layers grown on a liquid surface from an oligomeric mixture formed during the early stages of lysozyme crystallization» // (2019) Thin Solid Films, 677, pp. 13-21. DOI: 10.1016/j.tsf.2019.02.051 ID: 437
/ Poster - 52 Time-resolved: 4
Bursary application Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches, Structural bioinformatics Posters only: Structure and phase transitions in advanced materials Keywords: molecular dynamics; protein crystal growth Study of the behaviour of lysozyme oligomers in solutions by the molecular dynamics method at different temperatures 1National Research Center "Kurchatov Institute", Moscow, Russian Federation; 2Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics” of Russian Academy of Sciences Bibliography
1. Yu. V. Kordonskaya, V. I. Timofeev, Yu. A. Dyakova, M. A. Marchenkova, Yu. V. Pisarevsky, D. D. Podshivalov, M. V. Kovalchuk. Study of the Behavior of Lysozyme Oligomers in Solutions by the Molecular Dynamics Method. Crystallography Reports. 2018. Vol. 63. № 6. P. 947-950. DOI: 10.1134/S1063774518060196. 2. Kordonskaya, Y. V., Marchenkova, M. A., Timofeev, V. I., Dyakova, Y. A., Pisarevsky, Y. V., & Kovalchuk, M. V. (2020). Precipitant ions influence on lysozyme oligomers stability investigated by molecular dynamics simulation at different temperatures. Journal of Biomolecular Structure and Dynamics, 1-8. External Resource: https://www.xray.cz/iucrp/P_660
ID: 1246
/ Poster - 52 Time-resolved: 5
Methods and instruments Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Keywords: physical gel; X-ray scattering; rheology Evolution of heterogeneity and gelation of poly(N‑isopropylacrylamide) aqueous solution at a temperature below cloud point 1Department of Automotive Science, Kyushu University, Fukuoka, Japan; 2Department of Applied Chemistry, Kyushu University, Fukuoka, Japan; 3Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan External Resource: https://www.xray.cz/iucrp/P_656
ID: 1280
/ Poster - 52 Time-resolved: 6
All topics Poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: PBTTT、intercalation、composite liquid crystals Study on the intercalation of fullerene derivate into ordered phases liquid crystalline polymer 1National Synchrotron Radiation Research Center (NSRRC), Hsinchu City, Taiwan; 2Department of Materials Science and Engineering, National Cheng Kung University, Tainan City, Taiwan; 3Department of Chemical Engineering, National Tsing Hua University, Hsinchu City , Taiwan External Resource: https://www.xray.cz/iucrp/P_659
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5:10pm - 6:10pm | Poster - 53 Phase transitions: Structure and phase transitions in advanced materials Session Chair: Alexandra Gibbs Session Chair: Yuichi Shimakawa
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ID: 1980
/ Poster - 53 Phase transitions: 1
Poster session abstracts Poster Poster session abstracts ID: 383
/ Poster - 53 Phase transitions: 2
Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: Phase transitions; trirutile; antimonates; neutron diffraction; Substitutional doping of trirutiline transition metal antimonates, MSb2O6 1School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; 2Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand; 3Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia External Resource: https://www.xray.cz/iucrp/P_681
ID: 589
/ Poster - 53 Phase transitions: 3
All topics Poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Structure and phase transitions in advanced materials Keywords: negative thermal expansion, phase transition, synchrotron, powder Tuning Expansion and Phase Transition Behavior in the Scandium Tungstate Family The University of Toledo, Toledo, United States of America External Resource: https://www.xray.cz/iucrp/P_662
ID: 1149
/ Poster - 53 Phase transitions: 4
Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: structural phase transition, Kondo lattice, CePt2Al2, X-ray powder diffraction, modulated structure Phase transition in CePt2Al2 1Charles University, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Prague, Czech Republic; 2CNRS, University Bordeaux, ICMCB, Pessac, France; 3Czech Academy of Sciences, Institute of Plasma Physics, Prague, Czech Republic; 4Charles University, Faculty of Mathematics and Physics, Department of Physics of Materials, Prague, Czech Republic External Resource: https://www.xray.cz/iucrp/P_676
ID: 1116
/ Poster - 53 Phase transitions: 5
Physics and fundamental crystallography Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism) Keywords: Charge-order, Phase transitions, Diffuse scattering. Short-range charge density wave order in La1.88Sr0.12CuO4 under uniaxial pressure 1Physik Institut, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland; 2Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark; 3Diamond Light Source, Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE,United Kingdom; 4Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany; 5Department of Physics, Hokkaido University – Sapporo 060-0810, Japan; 6Department of Applied Sciences, Muroran Institute of Technology, Muroran 050-8585, Japan ID: 435
/ Poster - 53 Phase transitions: 6
All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials Keywords: Charge density wave, CDW, rare earth compounds, transition metal compounds, sulfides Atomic mechanisms for the formation of charge-density waves in 3-dimensional electronic crystals 1Laboratory of Crystallography, University of Bayreuth, Bayreuth, Germany; 2Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Mumbai, India ID: 937
/ Poster - 53 Phase transitions: 7
Physics and fundamental crystallography Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism) Keywords: ferroelectricity; piezoelectric ceramic; synchrotron crystallography; perovskite; dielectric materials Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD 1Brazilian Synchrotron Light Laboratory, Campinas, Brazil; 2“Gleb Wataghin” Institute of Physics, State University of Campinas, Brazil; 3Physics Department, Federal University of São Carlos, São Carlos, Brazil. External Resource: https://www.xray.cz/iucrp/P_664
ID: 521
/ Poster - 53 Phase transitions: 8
Bursary application Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: Co complex; valence tautomerism; XANES; pump-probe; low-temperature UV-Vis Temperature and time-resolved XANES studies of novel valence tautomeric cobalt complex 1The Smart Materials Research Institute, Southern Federal Universuty, Rostov-on-Don, Russian Federation; 2G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, Russian Federation Bibliography
1.Arshak A. Tsaturyan, Svetlana O. Cherkasova, Andriy P. Budnyk, Theoretical and experimental characterization of Cu-doped amorphous silicate glass (article) // Journal of Molecular Structure, V. 1205, 2020, P. 127629. 2.Mkrtychev O.V., Budnik A.P., Cherkasova S.O., Shemanin V.G., Investigation of pulsed laser ablation on transition metal composites // Book of abstracts, 26th International scientific conference on Laser-information technologies in medicine, biology, geoecology and transport, 2018, P. 25. 3.Cherkasova S.O., A.P. Budnik, Taturyan A.A. Structural, electronic and optical properties of Cu-doped SiO2 glass (scientific report) // Book of abstracts, International Workshop for young researches “Smart Materials and Mega-Scale Research Facilities», 2018, P. 2. 4.Cherkasova S.O., Budnik A.P., Soldatov A.V. Effect of dielectric properties of a medium on the optical properties of gold nanoparticles enclosed in it (article) // Inženernyj vestnik Dona (Rus), 4, 2017, P. 8. 5.Andriy P. Budnyk, Svetlana O. Cherkasova, Alessandro Damin, One-pot sol-gel synthesis of porous silica glass with gold nanoparticles (article) // Mendeleev Commun., 2017, 27, P. 531–534. 6.Cherkasova S.O., Budnik A.P. The spectroscopy of nanoscale gold confined in porous media (scientific report) // Book of abstracts, The 6th International School for Young Researchers: "Smart Nanomaterials and Electron Spectroscopy Using Free Electron Lasers, 2017, P. 18. 7.Cherkasova S.O., Shapovalov V.V., Dmitrienko I.P., Budnik A.P. The effect of the phase composition of titanium dioxide on the photocatalytic degradation of organic dyes (article) // Inženernyj vestnik Dona (Rus), 2, 2017, P. 9. 8.Cherkasova S.O. Synthesis and characterization of core-shell structures Au@ZIF-8 (scientific report) // Book of abstracts, 67th student conference of the Faculty of Physics of SFU, 2017, P. 8. 9.Cherkasova S.O., Optical properties of gold particles in silicate monoliths obtained by simultaneous sol-gel synthesis (scientific report) // Book of abstracts, XIII Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2017, P. 102. 10.Cherkasova S.O., Budnik A.P., Plasmon resonance of gold nanoparticles in optical transparent media (scientific report) // Book of abstracts, International Joint School “Smart Nanomaterials and X-ray Optics 2016: Modeling, Synthesis and Diagnostics", 2016, P. 13. 11.Cherkasova S.O., Budnik A.P., Synthesis and diagnostics of porous glass with gold particles (article) // Inženernyj vestnik Dona (Rus), 3, 2016, P. 9. 12.Budnik A.P., Guda A.A., Kirichkov M.V., Cherkasova S.O., Optical spectroscopy of gold nanoparticles in colloidal solutions obtained by the method of Turkevich // Educational handbook for laboratory works on optical spectroscopy for students of the Faculty of Physics, 2016, P. 44. 13.Cherkasova S.O., Plasmon resonance of gold nanoparticles in an optically transparent medium (scientific report) // Book of abstracts, 68th student conference of the Faculty of Physics of SFU, 2016, P. 9-10. 14.Cherkasova S.O., Comparative characteristics of the optical properties of gold nanoparticles in transparent porous media (scientific report) // Book of abstracts, XII Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2016, P. 175-176. 15.Cherkasova S.O., Budnik A.P., Study of composite materials containing transition metal nanoparticles (scientific report) // Book of abstracts, XIII Interdisciplinary Scientific School of Kurchatov Institute, 2015, P. 144. 16.Cherkasova S.O., Sol-gel synthesis of porous glass alloyed with noble metals (scientific report) // Book of abstracts, 67th student conference of the Faculty of Physics of SFU, 2015, P. 10-11. 17.Cherkasova S.O., Optical properties of gold nanoparticles in porous silica (scientific report) // Book of abstracts, XI Scientific conference of undergraduate and graduate students of the basic departments of the SSC RAS, 2015, P. 167-168. External Resource: https://www.xray.cz/iucrp/P_667
ID: 256
/ Poster - 53 Phase transitions: 9
Bursary application Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism) Posters only: Structure and phase transitions in advanced materials Keywords: structural phase transition, crystal structure, characteristic temperatures, single crystals, rare-earth iron borates Structural peculiarities of bismuth-containing RFe3(BO3)4 (R = Ho, Y, Sm, Nd) 1FSRC «Crystallography and Photonics» RAS, Leninskiy Prospekt 59, Moscow, 119333 Russia; 2Kirensky Institute of Physics of the Siberian Branch of the RAS, Akademgorodok 50, Krasnoyarsk, 660036 Russia Bibliography
Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Khmelenin, D. N., Frolov, K. V., Lyubutina, M. V., Gudim, I. A., Lyubutin, I. S. Crystal structure and structural phase transition in bismuth-containing HoFe3(BO3)4 in the temperature range 11–500 K. (2019) Acta Cryst. B. 75. 954 https://doi.org/10.1107/S2052520619010473 Lyubutin, I. S., Gavriliuk, A.G., Andryushin, N. D., Pavlovskiy, M. S., Zinenko, V. I., Lyubutina, M. V., Troyan, I. A., Smirnova, E. S. Pressure-induced structural transition to the polar phase in GdFe3(BO3)4. (2019) Cryst. Growth Des. 19 6935. https://doi.org/10.1021/acs.cgd.9b00609 Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Artemov, V. V., Zubavichus, Y. V., Gudim, I. A., Bezmaterhykh, L. N., Frolov, K. V., Lyubutin, I. S. Crystal structure, phase transition and structural deformations in iron borate (Y0.95Bi0.05)Fe3(BO3)4 in the temperature range 90–500 K. (2018) Acta Cryst. B. 74. 226. https://doi.org/10.1107/S2052520618002962 Frolov, K. V., Lyubutin, I. S., Alekseeva, O. A., Smirnova, E. S., Verin, I. A., Temerov, V. L., Bezmaternykh, L. N., Gudim, I. A., Artemov, V. V., Dmitrieva, T. V. Dynamics of structural and magnetic phase transitions in ferroborate YFe3(BO3)4. (2018) J. Alloys Compd. 748. 989 https://doi.org/10.1016/j.jallcom.2018.03.243 Smirnova, E. S., Alekseeva, O. A., Dudka, A. P., Verin, I. A., Artemov, V. V., Bezmaternikh, L. N., Gudim, I. A., Frolov, K. V., Lyubutin, I. S.. Structure of Gd0.95Bi0.05Fe3(BO3)4 single crystals at 293 and 90 K. (2016) Crystallogr. Rep.. 61 (4). 558. https://doi.org/10.1134/S1063774516040192 Frolov, K. V., Lyubutin, I. S., Smirnova, E. S., Alekseeva, O. A., Verin, I. A., Artemov, V. V., Kharlamova, S. A., Bezmaternykh, L. N., Gudim, I. A. Low-temperature structural and magnetic phase transitions in multiferroic GdFe3(BO3)4. (2016) J. Alloys Compd. 671. 545. https://doi.org/10.1016/j.jallcom.2016.02.083 Dudka, A. P., Verin, I. A., Smirnova, E. S. Calibration of the CryojetHT and Cobra Plus cryo-devices used in X-ray diffraction studies. (2016) Crystallogr. Rep.. 61 (4). 535. https://doi.org/10.1134/S1063774516040052 Dudka, A. P., Verin, I. A., Smirnova, E. S., Bolotina, N. B. Algorithm and program for precise determination of unit-cell parameters of single crystal taking into account the sample eccentricity. (2017) Crystallogr. Rep. 62 (4). 651. https://doi.org/10.1134/S106377451704006X External Resource: https://www.xray.cz/iucrp/P_663
ID: 1405
/ Poster - 53 Phase transitions: 10
Physics and fundamental crystallography Poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: thermal expansion, DEA model Modeling of lattice thermal expansion close to phase transitions: a DEA model extension. University of Bremen, Institute of Inorganic Chemistry and Crystallography, Leobener Strasse 7, D-28359 Bremen, Germany ID: 1284
/ Poster - 53 Phase transitions: 11
Physics and fundamental crystallography Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism) Keywords: chirality, ferroelectricity Preferences of Chirality and Polarity in Triglycine sulfate Crystals 1School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 2Faculty of Engineering, University of Toyama, Toyama, Japan; 3Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; 4Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; 5Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 6Faculty of Science and Engineering, Waseda University, Tokyo, Japan; 7Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan ID: 637
/ Poster - 53 Phase transitions: 12
Materials and minerals Poster MS: Energy Materials Posters only: Structure and phase transitions in advanced materials Keywords: silicon, direct bandgap material, high pressure, metastability, open framework structure Crystallography of silicon element: stable and metastable crystalline forms IMPMC - Sorbonne University, Paris, France External Resource: https://www.xray.cz/iucrp/P_661
ID: 1088
/ Poster - 53 Phase transitions: 13
Physics and fundamental crystallography Poster Posters only: Structure and phase transitions in advanced materials Keywords: protic ionic liquids, crystal phases, crystal structures Crystal Structure of Protic Ionic Liquids and their hydrates 1School of Science, RMIT University, Melbourne, Victoria 3000, Australia; 2Australian Nuclear Science and Technology Organisation, Australian Synchrotron, Victoria, 3168, Australia External Resource: https://www.xray.cz/iucrp/P_679
ID: 1442
/ Poster - 53 Phase transitions: 14
Physics and fundamental crystallography Poster MS: Phase transitions in complex materials (structure and magnetism) Keywords: negative thermal expansion, sulfate, Mars, phase-transition Negative linear, in-plane zero and phase-transition-induced negative volume expansion in cranswickite-type MgSO4·4D2O 1Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK; 3ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0QX, UK External Resource: https://www.xray.cz/iucrp/P_671
ID: 1508
/ Poster - 53 Phase transitions: 15
Physics and fundamental crystallography Poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Structure and phase transitions in advanced materials, Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: spin crossover; phase transition; Fe(II) complex; coordination polymer Two stages in one step spin crossover in [Fe(bbtr)3](CF3SO3)2 1Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; 2Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland External Resource: https://www.xray.cz/iucrp/P_674
ID: 1510
/ Poster - 53 Phase transitions: 16
Materials and minerals Poster Posters only: Structure and phase transitions in advanced materials, General (if it does not fit to any specific topics nor areas) Keywords: spin crossover, time-resolved X-ray studies, coordination polymer, Fe(II) complexes, tetrazoles Nitrile orientation versus crystal lattice as a tool for tuning the spin crossover properties in the one-dimensional coordination polymers [Fe(ebtz)2(RCN)2](BF4)2 (RCN = nitrile) 1Institute of Physics, University of Silesia, 75 Pułku Piechoty 1, 41 – 500 Chorzów, Poland; 2Faculty of Chemistry, University of Wrocław, F. Joliot – Curie 14, 50 – 383 Wrocław, Poland External Resource: https://www.xray.cz/iucrp/P_670
ID: 1488
/ Poster - 53 Phase transitions: 17
Materials and minerals Poster Posters only: Structure and phase transitions in advanced materials Keywords: PXRD, PDF, Phase transition, disorder, Na-ion batteries Operando PXRD and PDF Investigations of Disordering in NaCrO2-CrO2 University of Southern Denmark, Odense C, Denmark External Resource: https://www.xray.cz/iucrp/P_668
ID: 1461
/ Poster - 53 Phase transitions: 18
Poster sessions Poster Posters only: Structure and phase transitions in advanced materials, Materials for energy conversions and storage, Nanomaterials, Phase transitions, Spectroscopy and X-ray diffraction, Total scattering, Powder diffraction, Disordered materials Keywords: Batteries, Operando, Pair Distribution Function Analysis, Order-Disorder Phase Transitions Electrochemically driven phase transitions in crystallographically challenged electrode materials for rechargeable batteries University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark External Resource: https://www.xray.cz/iucrp/P_673
ID: 1503
/ Poster - 53 Phase transitions: 19
Materials and minerals Poster Posters only: Structure and phase transitions in advanced materials Keywords: Methylammonium Tin Halide Perovskites; neutron scattering; phase transition; ordering of organic cation Crystal Structures and Phase Transitions of the Methylammonium Tin Halide Perovskites 1Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, 305-8573, Japan; 2Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki, 319-1195, Japan; 3Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tokai, Ibaraki, 319-0016, Japan; 4J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan; 5Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan External Resource: https://www.xray.cz/iucrp/P_678
ID: 1639
/ Poster - 53 Phase transitions: 20
Materials and minerals Poster Posters only: Structure and phase transitions in advanced materials Keywords: Transition metal; Hybrid phosphite, X-Ray crystal structure; FTIR; Thermal analysis Synthesis, crystal structure and catalytic activity of a new organic-inorganic hybrid cobalt phosphite 1Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 2Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 3Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 4Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah,; 5Independent scientist, Oujda, Morocco; ORCID: 0000-0001-6926-6286.; 6Engineering Laboratory of Organometallic, Molecular Materials and Environment (LIMOME) University Sidi Mohamed Ben Abdellah, External Resource: https://www.xray.cz/iucrp/P_675
ID: 1662
/ Poster - 53 Phase transitions: 21
Poster sessions Poster Posters only: Structure and phase transitions in advanced materials Keywords: Metallogrid, spin crossover, photoinduced switching Crystallographic studies of the spin state transition of three Fe(II) metallogrids: thermal vs ultra-fast photoswitching 1Photon Science - Structural Dynamics in Chemical Systems, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; 2Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Göttingen, 37077, Germany; 3Center for Advanced Radiation Sources, The University of Chicago, Argonne National Laboratory, Lemont, Illinois, 90439, USA; 4Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany External Resource: https://www.xray.cz/iucrp/P_672
ID: 1845
/ Poster - 53 Phase transitions: 22
Poster sessions Poster Posters only: Phase transitions Keywords: Titanium alloys, phase transitions, elastic modulus Phase Transformations in Ti-Nb-Zr-Ta-O Beta Titanium Alloys with High Oxygen and Reduced Nb and Ta Content 1Charles University, Faculty of Matehematics and Physics, Prague 2, Czech Republic; 2Institute of Thermomechanics, Academy of Sciences, Prague 8, Czech Republic External Resource: https://www.xray.cz/iucrp/P_669
ID: 1718
/ Poster - 53 Phase transitions: 23
Materials and minerals Poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Modular structure of inorganic and mineral compounds, XAS and crystallography allied for geomaterials and environmental problems, Catalysis: functionalized materials studied by XRD and XAFS Posters only: Structure and phase transitions in advanced materials, Structural studies for environmental sciences Keywords: crystal engineering, Phosphorus recovery, transition metal struvite, non-classical crystallization theory Crystallization and nucleation study of transition metal struvite and related compounds BAM Berlin (Bundesanstalt für Materialforschung und -prüfung), Berlin, Germany External Resource: https://www.xray.cz/iucrp/P_682
ID: 1891
/ Poster - 53 Phase transitions: 24
Poster sessions Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas), Phase transitions, SAXS, SANS Keywords: Metastable Beta-Ti alloys, Alpha Phase, Alpha Lamellae α phase lamellae orientation relationship in metastable β titanium alloys 1Department of Physics of Materials, Charles University, Praha 2, Czech Republic; 2Department of Condensed Matter Physics, Charles University, Praha 2, Czech Republic External Resource: https://www.xray.cz/iucrp/P_666
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5:10pm - 6:10pm | Poster - 54 Methods: Methods Date and time of the session to be determined. |
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ID: 1981
/ Poster - 54 Methods: 1
Poster session abstracts Poster Poster session abstracts ID: 1504
/ Poster - 54 Methods: 2
Methods and instruments Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: High resolution, high quality, validation and reproducibility in structural science, X-ray diffraction Advances in the Parameter Space Concept for Crystal Structure Determination – a maximum resolution study 1TU Bergakademie Freiberg, Institut für Experimentelle Physik, Leipziger Str. 23, D-09599 Freiberg, Germany; 2TU Chemnitz, Institut für Physik, Reichenhainer Str. 70, D-09126 Chemnitz, Germany; 3DESY Photon Science, Notkestr. 85, D-22607 Hamburg, Germany; 4Universität des Saarlandes, Experimentalphysik, Campus A5 1, D-66041 Saarbrücken, Germany External Resource: https://www.xray.cz/iucrp/P_688
ID: 1494
/ Poster - 54 Methods: 3
Poster sessions Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: cocrystal, high-pressure CO2, lipid-mediated High-pressure CO2 for lipid-mediated cocrystallization of theophylline and nicotinamide Tokyo Institute of Technology, Tokyo, Japan External Resource: https://www.xray.cz/iucrp/P_694
ID: 1350
/ Poster - 54 Methods: 4
Theory, computation, modelling, data, standards Poster MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data, Data-driven discovery in crystallography Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: grazing-incidence X-ray diffraction; indexing; crystallographic unit cell; software GIDInd: an automated indexing software for grazing-incidence X-ray diffraction data 1Graz Medical University, Graz, Austria; 2Graz Technical University, Graz, Austria External Resource: https://www.xray.cz/iucrp/P_685
ID: 1457
/ Poster - 54 Methods: 5
Methods and instruments Poster MS: Structure solution and poorly crystalline materials, Crystallization mechanisms of small molecule systems, Combining X-ray diffraction and spectroscopy to characterise materials, Combination of X-ray and electrons for structure characterization, 4th generation SR and XFEL Facilities, XAS and crystallography allied for geomaterials and environmental problems, Application of electron crystallography to functional materials, Diffraction imaging, grain mapping in materials and art Posters only: Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: Sample delivery, Automation, Machine Vision Towards real-time analysis of liquid jet alignment in SFX 1La Trobe University; 2European XFEL; 3Australian Synchrotron (ANSTO) External Resource: https://www.xray.cz/iucrp/P_684
ID: 1353
/ Poster - 54 Methods: 6
Theory, computation, modelling, data, standards Poster MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: organic epitaxy; GIXD; indexing; polymorphism An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films 1Graz Medical University, Graz, Austria; 2Graz Technical University, Graz, Austria; 3Friedrich Schiller University Jena, Jena, Germany External Resource: https://www.xray.cz/iucrp/P_686
ID: 1556
/ Poster - 54 Methods: 7
Methods and instruments Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: X-ray crystallography, Spectroscopy, Raman, UV-Visible absorption Development of microspectrophotometer for the macromolecular crystallography beamline at the Photon Factory, Japan 1Structural Biology Research Center, High Energy Accelerator Research Organization; 2Mechanical Engineering Center, High Energy Accelerator Research Organization External Resource: https://www.xray.cz/iucrp/P_687
ID: 1407
/ Poster - 54 Methods: 8
Methods and instruments Poster MS: Advanced methods for analysis of XAFS and crystallographic data Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: high-strength hydrogels; protein crystallization; dialysis membrane Growth of protein crystals in high-strength hydrogels with the dialysis membrane 1Faculty of Science & Technology, Kochi University, Kochi, Japan; 2SOSHO Inc., Osaka, Japan; 3Kunimune Corp., Osaka; 4Graduate School of Science, Osaka University, Osaka, Japan; 5Graduate School of Engineering, Osaka University, Osaka, Japan External Resource: https://www.xray.cz/iucrp/P_692
ID: 1601
/ Poster - 54 Methods: 9
Poster sessions Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: single crystal diffraction; neutron; visualization software; Development of Reciprocal Space Mapping Software for Single Crystal Diffraction 1Comprehensive Research Organization for Science and Society, Tokai, Ibaraki, Japan; 2J-PARC center, Japan Atomic Energy Agency, Ibaraki, Japan; 3IMRAM Tohoku University, Sendai, Miyagi, Japan. External Resource: https://www.xray.cz/iucrp/P_693
ID: 1694
/ Poster - 54 Methods: 10
Chemical crystallography, crystal structures Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: crystal structure analyses, problem solving, single crystal Identifying problems in your single crystal diffraction data University of Oxford, Oxford, United Kingdom External Resource: https://www.xray.cz/iucrp/P_691
ID: 1882
/ Poster - 54 Methods: 11
Theory, computation, modelling, data, standards Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: atom; centrosymmetric cubic space group; sharpening.; Application of result of atoms and centrosymmetric cubic space groups for sharpening of Patterson function Nil, HONG KONG, Hong Kong S.A.R. (China) External Resource: https://www.xray.cz/iucrp/P_689
ID: 1883
/ Poster - 54 Methods: 12
Theory, computation, modelling, data, standards Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: initial phases; random phases; approximate structure; An attempt to find the use of atomic scattering factors and centrosymmetric cubic space groups; two choices of random phases in direct methods Nil, HONG KONG, Hong Kong S.A.R. (China) External Resource: https://www.xray.cz/iucrp/P_690
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5:10pm - 6:10pm | Poster - 55 XAFS: XAFS Session Chair: Paula Macarena Abdala Session Chair: Marco Giorgetti
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ID: 1982
/ Poster - 55 XAFS: 1
Poster session abstracts Poster Poster session abstracts ID: 893
/ Poster - 55 XAFS: 2
All topics Oral/poster MS: New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data Keywords: Complex Atomic Form Factor, X-ray Absorption Fine Structure, X-ray Complex Fine Structure, Fourier Transform Holography Complex atomic fine structure in the phase domain: exciting opportunities and challenges 1Department of Chemistry and Physics, La Trobe University, Bundoora, Victoria, Australia; 2School of Physics, University of Melbourne, Parkville, Victoria, Australia; 3XFM beamline, Australian Synchrotron, ANSTO, Clayton, Victoria, Australia External Resource: https://www.xray.cz/iucrp/P_695
ID: 1312
/ Poster - 55 XAFS: 3
Methods and instruments Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: Dispersion, Absorption Edge, Synchrotron Dispersion Refinements in the Range of Absorption Edges 1Universität Regensburg, Fakultät für Chemie und Pharmazie, Universitätsstr. 31, 93053 Regensburg, Germany; 2OlexSys Ltd, Chemistry Department, Durham University, DH1 3LE, UK; 3Université de Lorraine, CNRS, CRM2, 54000 Nancy, France; 4Department of Mathematical Sciences, Durham University, DH1 3LE, UK; 5Rossendorf Beamline (BM20-CRG), European Synchrotron Radiation Facility, 71, Avenue des Martyrs, 38043 Grenoble, France External Resource: https://www.xray.cz/iucrp/P_701
ID: 425
/ Poster - 55 XAFS: 4
Bursary application Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems, Catalysis: functionalized materials studied by XRD and XAFS Keywords: IUCr2020; XAFS; self-absorption; fluorescence Solving Self-Absorption in Fluorescence University of Melbourne, Parkville, Australia Bibliography
[1] R. M. Trevorah, et al., IUCr J, 6, 586 (2019) [2] R. M. Trevorah, et al., J. Phys. Chem. A, 124, 8, 1634 (2020) [3] C. T. Chantler, et al., J. Synchrotron Radiat. 22, 1008 (2015). External Resource: https://www.xray.cz/iucrp/P_702
ID: 227
/ Poster - 55 XAFS: 5
Bursary application Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems Keywords: EXAFS; XRD; Pd; catalyst; metal-organic framework; CO2. X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd: Formation and growth of Pd nanoparticles Southern Federal University, Rostov-on-Don, Russian Federation Bibliography
•Bugaev, A. Guda, K. Lomachenko, E. Kamyshova, et al. Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons. Faraday Discus., 2018. DOI: 10.1039/c7fd00224f •Bugaev, V. Polyakov, A. Tereshchenko, A. Isaeva, A. Skorynina, E. Kamyshova, et al. Chemical synthesis and characterization of Pd/SiO2: the effect of chemical reagent. Metals, 2018. DOI: 10.3390/met8020135 •E. Kamyshova, A. Skorynina, A. Bugaev, C. Lamberti, A. Soldatov. Formation and growth of Pd nanoparticles in UiO-67 MOF by in situ EXAFS. Radiat. Phys. Chem., 2019 (in press) DOI: 10.1016/j.radphyschem.2019.02.003 •Aram L. Bugaev, Alina A. Skorynina, Elizaveta G. Kamyshova, Kirill A. Lomachenko, Alexander A. Guda, Alexander V. Soldatov, Carlo Lamberti. “In situ X-ray absorption spectroscopy data during formation of active Pt- and Pd-sites in functionalized UiO-67 metal-organic frameworks”. Data in Brief, Volume 25, August 2019. https://doi.org/10.1016/j.dib.2019.104280 •Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et. al. Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction 17th International conference on X-ray absorption fine structure XAFS-2018, 22-27 July 2018. Poster II-10. •“X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd for catalytic hydrogenation of CO2 (Рентгеновская абсорбционная спектроскопия металл-органических каркасов, функционализированных Pd, для каталитического гидрирования CO2)” Kamyshova E., Skorynina A., Bugaev A.L., Soldatov A. Book of abstract «XI International Conference Mechanisms of Catalytic Reactions». October 7-11 2019. •“The formation and growth of palladium nanoparticles in the metal-organic UiO67 framework structure according to in situ X-ray absorption spectroscopy” Kamyshova Elizaveta, A. Skorynina, A. Bugaev, A. Soldatov, C Lamberti. Book of abstract «1st International School on Advanced Porous Materials”. June 17-21 2019. •“In situ Спектроскопии рентгеновского поглощения по данным для исследования локальной атомной структуры МОК UiO-67 функционализированной Pd” Kamyshova E. Book of abstract «All-Russian Scientific Conference of Physics Students XXV» April 19-26, 2019. •“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy” E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti. Book of abstract “LIII PNPI Condensed Matter Physics”. March 11-16, 2019. •“Formation of active Pd-sites in UiO-67 metal-organic frameworks” Kamyshova Elizaveta, A. Skorynina, A. Bugaev1, A. Soldatov, C Lamberti. Book of abstract: “THE 7th INTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMART NANOMATERIALS”. WORKSHOP “DESIGN OF POLYFUNCTIONAL STRUCTURES: THEORY AND SYNTHESIS”. October 23-26 2018. •“Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction” A. Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et al Book of abstract «17th International conference on X-ray absorption fine structure» XAFS-2018. June 22-27 2018 г. •“Formation of palladium nanoparticles inside UiO-67 according to in situ x-ray absorption spectroscopy” A.L. Bugaev, A.A. Guda, K.A. Lomachenko, E. Kamyshova, M.A Soldatov, G. Kaur, S. Øien-Ødegaard, L. Braglia, A. Lazzarini, M. Manzoli, S. Bordiga, U. Olsbye, K. Petter Lillerud, A.V Soldatov and C. Lamberti Book of abstract “International Workshop for young researchers “Smart Materials & Mega-Scale Research Facilities”. April 23, 2018 г. •“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy” E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti. Book of abstract “LIII PNPI Condensed Matter Physics”. March 11-16, 2019 •“Analysis of palladium nanoparticles according to transmission electron microscopy in the ImageJ software package” Kamyshova E.G. Publication in the collection of abstracts “XIII Annual Youth Scientific Conference of Students, Graduate Students and Young Scientists“ Research and Development of Advanced Scientific Directions ”. April 17–27, 2017 •“Transmission electron microscopy analysis of palladium nanoparticles using ImageJ”. E. G. Kamyshova. Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”. September 15, 2017 г. •“Dependance of palladium nanoparticles size on synthesis condition”. Bugaev A.L., Tereschenko A.A., Isaeva A.N., Skorynina A.A., Usoltsev O.A, et al. Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”. September 15, 2017 г. •“Core-shell structure of nanoparticles in palladium carbide” O.A. Usoltsev, A.L. Bugaev, A.A. Scorynina, A.A. Tereschenko, A.N. Isaeva, S.V. Doronkina, E. G. Kamishova. Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”. September 15, 2017 г. •“Dark-field transmission electron microscopy for nanoparticle analysis” Kamyshova E.G. Program and abstracts of the 69th student scientific conference of the Faculty of Physics. 2017 (printed book) External Resource: https://www.xray.cz/iucrp/P_699
ID: 891
/ Poster - 55 XAFS: 6
All topics Oral/poster MS: Beyond pure point diffraction: Theory and application of diffuse scattering, New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data Keywords: XAFS, Diffuse Scattering, Zinc Selenide, Crystal Structure Determination, Powder Diffraction High accuracy determination of photoelectric crosssections, X-ray Absorption Fine Structure and nanostructure analysis of zinc selenide using the X-rayExtended Range Technique 1University of Melbourne, Melbourne , Australia; 2La Trobe University; 3Australian Nuclear Science and Technology Organisation External Resource: https://www.xray.cz/iucrp/P_697
ID: 540
/ Poster - 55 XAFS: 7
Bursary application Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems, Energy Materials Special sessions: Introduction to machine learning Keywords: LiCoPO4, MOF, XRD, XAS, PCA. Facile synthesis of nano-structure LiCoPO4@UiO-66 particles and its in-situ XAS, structural properties and electrochemical characterization for lithium batteries Southern federal university, Rostov on-Don, Russian Federation Bibliography
1-A.M. Aboraia, A.A.A. Darwish, V. Polyakov, E. Erofeeva, V. Butova, Heba Y. Zahran, Alaa F. Abd El-Rehim, Hamed Algarni, I.S. Yahia, Alexander V. Soldatov, Structural characterization and optical properties of zeolitic imidazolate frameworks (ZIF-8) for solid-state electronics applications, optical materials, 100(2020)109648. 2-Igor L.Shukaev, Vera V.Butova, Sergey V.Chernenko, Andrey A.Pospelov, Victor V.Shapovalov, Alexander A.Guda, Abdelaziz M.Aboraia, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, New orthorhombic sodium iron(+2) titanate, Ceramics International 46 (2020) 4416–4422. 3-Abdelaziz M. Aboraia, V.V.Shapovalov, K.Vetlitsyna-Novikova, A.A.Gud, V.V.Butova, H.Y.Zahran, I.S.Yahia, A.V.Soldatov, First-principle calculation for inherent stabilities of LixCoPO4, NaxCoPO4, and the mixture LixNayCoPO4, Journal of Physics and Chemistry of Solids, Volume 136, January 2020, 109192. 4-Vera V.Butova, Vladimir A.Polyakov, Elena A.Bulanova, Mikhail A.Soldatov, Ibrahim S.Yahia, Heba Y.Zahran, Alla F.Abd El-Rehim, HamedEl Garni, Abdelaziz M.Aboraia, Alexander V.Soldatov, MW synthesis of ZIF-65 with a hierarchical porous structure, Microporous and Mesoporous Materials,293 (2020) 109685. 5-A.A.A.Darwish, A.M.Aboraia, Alexander V.Soldatov, I.S.Yahia, Deposition of Rhodamine B dye on flexible substrates for flexible organic electronics and optoelectronic: Optical spectroscopy by Kramers-Kronig analysis, Optical Materials, Volume 95, September 2019, 109219. 6-Vera V.Butova, Elena A.Bulanova, Vladimir A.Polyakov, Alexander A.Guda, Abdelaziz M.Aboraia, Viktor V.Shapovalov, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, The effect of cobalt content in Zn/Co-ZIF-8 on iodine capping properties, Inorganica Chimica Acta, Volume 492, 24 June 2019, Pages 18-22. 7-M. Aslam Manthrammel, A.M.Aboraia, Mohd Shakir, I.S. Yahia, Mohammed A. Assirif, H.Y. Zahran, V. Ganesh, S. AlFaify, Alexander V. Soldatov, Optical analysis of nanostructured rose bengal thin films using Kramers–Kronig approach: New trend in laser power attenuation, Optics and Laser Technology 112 (2019) 207–214 8-Assiri, M.A., Aslam Manthrammel, M., Aboraia, A.M., Yahia, I.S., Zahran, H.Y., Ganesh, V., Shakir, M., AlFaify, S., Soldatov, A.V, Kramers–Kronig calculations for linear and nonlinear optics of nanostructured methyl violet (CI-42535): New trend in laser power attenuation using dyes, Physica B: Condensed Matter, 552(2019), 62-70. 9-V.V. Shapovalov, A.A. Guda, N.V. Kosova, S.P. Kubrin, O.A. Podgornova, A.M.Aboraia, C. Lamberti, A.V. Soldatov Soldatov, Laboratory operando Fe and Mn K-edges XANES and Mössbauer studies of the LiFe0.5Mn0.5PO4 cathode material, Radiation Physics and Chemistry in press 10- M.A., Martini, A., Bugaev, A.L., Pankin, I., Medvedev, P.V., Guda, A.A., Aboraia, A.M., Podkovyrina, Y.S., Budnik, A.P., Soldatov, A.A., Lamberti, C, The insights from X-ray absorption spectroscopy into the local atomic structure and chemical bonding of Metal-organic frameworks, Polyhedron,155 (2018), 232-253. 11-Butova, V.V., Polyakov, V.A., Budnyk, A.P., Aboraia, A.M., Bulanova, E.A., Guda, A.A., Reshetnikova, E.A., Podkovyrina, Y.S., Lamberti, C., Soldatov, A.V. Zn/Co ZIF family: MW synthesis, characterization, and stability upon halogen sorption, Polyhedron,154(2018), 457-464. External Resource: https://www.xray.cz/iucrp/P_695
ID: 492
/ Poster - 55 XAFS: 8
Bursary application Oral/poster MS: Stimuli-responsive crystalline compounds, Advanced methods for analysis of XAFS and crystallographic data Keywords: Valence tautomerism, spatial mapping, cobalt complexes, X-ray diffraction, X-ray absorption Mapping the thermo-induced valence tautomerism in Cobalt dioxolane single crystals 1Physics department, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG - Brazil; 2Chemistry department, Universidade Federal do Espírito Santo, Espírito Santo, ES - Brazil; 3European XFEL, Holzkoppel 4, 22869 Schenefeld, Germany; 4Department of Chemistry, North Carolina State University, Raleigh, NC 27695‐8204, USA; 5Laboratoire de Spectroscopie Ultrarapide, ISIC-FSB-BSP, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland Bibliography
Samara, Y. N., Brennan, H. M., McCarthy, L., Bollard, M. T., Laspina, D., Wlodek, J. M., ... Soares, A. S., Leroy, L* (2018). Using sound pulses to solve the crystal-harvesting bottleneck. Acta Crystallographica Section D: Structural Biology, 74(10), 986-999. Leroy, L., Barbosa, J. A. R. G., de Prat‐Gay, G., Polikarpov, I., & Pinheiro, C. B. (2020). The structure of the extended E2 DNA‐binding domain of the bovine papillomavirus‐1. Proteins: Structure, Function, and Bioinformatics, 88(1), 106-112. External Resource: https://www.xray.cz/iucrp/P_700
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6:10pm - 7:00pm | PL-3: The structural biology of pathogenic amyloid fibrils Location: Panorama David Eisenberg |
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ID: 1916
/ PL-3: 1
Plenary and keynote Invited lecture to session Keywords: amyloid family, pathogenesis The Expanding Amyloid Family: Structure, Stability, Function, and Pathogenesis UCLA, Los Angeles, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=879
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7:00pm - 7:45pm | Closing ceremony: Poster prizes, closing Location: Panorama |