XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 19th May 2024, 05:25:33pm CEST
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Session Overview | |
Location: Terrace 2B 100 2nd floor |
Date: Sunday, 15/Aug/2021 | |
9:00am - 9:50am | KN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems Location: Terrace 2B Session Chair: Marcin Nowotny Holger Stark |
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ID: 1643
/ KN-2: 1
Plenary and keynote Invited lecture to session Keywords: cryo-EM, atomic resolution, aberration correction, monochromator Atomic resolution structure determination by cryo-EM – where are the limits? Max-Planck-Institute for biophysical chemistry, Goettingen, Germany |
10:20am - 12:45pm | MS-6: Application of electron crystallography to functional materials Location: Terrace 2B Session Chair: Holger Klein Session Chair: Karla Balzuweit Invited: Mauro Gemmi (Italy), Maria Roslova (Germany) |
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10:20am - 10:25am
ID: 1736 / MS-6: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 939 / MS-6: 2 Materials and minerals Invited lecture to session MS: Application of electron crystallography to functional materials Keywords: electron diffraction, nanochemistry 3D electron diffraction on nanoparticles with a complex structure. 1Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Pisa, Italy; 2Department of Nanochemistry, Istituto Italiano di Tecnologia, Genova, Italy 10:55am - 11:25am
ID: 1135 / MS-6: 3 Materials and minerals Oral/poster MS: Application of electron crystallography to functional materials Keywords: 3DED; electron crystallography; multimodal data fusion; EELS; EDX; multivariate analysis; α-RuCl3 Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 2Department of Physics, Technische Universität Dresden, Germany; 3Institute for Solid State and Materials Research (IFW) Dresden, Germany; 4Institute of Physics, University of Amsterdam, The Netherlands 11:25am - 11:50am
ID: 816 / MS-6: 4 All topics Oral/poster MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Total scattering, Combination of X-ray and electrons for structure characterization, Disordered materials: spectroscopic and scattering techniques, Application of electron crystallography to functional materials Keywords: diffuse scattering, electron diffraction, PDF analysis 3D-ΔPDF from electron diffraction data 1Inorganic Chemistry, University of Oxford, United Kingdom; 2Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; 3Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; 4Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany 11:50am - 12:15pm
ID: 1058 / MS-6: 5 Materials and minerals Oral/poster MS: Porous framework materials for gas adsorption/separation, Function and application of porous crystals, Application of electron crystallography to functional materials Keywords: metal-organic frameworks, electron diffraction, green chemistry Electron diffraction for the promotion of stable and green metal-organic frameworks 1Stockholm University, Stockholm, Sweden; 2IMDEA Energy, Madrid, Spain; 3Universidad Nacional Autónoma de México, Mexico City, Mexico 12:15pm - 12:40pm
ID: 1335 / MS-6: 6 All topics Oral/poster MS: Combination of X-ray and electrons for structure characterization, Application of electron crystallography to functional materials Keywords: electron crystallography; intermetallics; ordering; electron diffraction; space group Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography 1Ben Gurion University of the Negev, Beer Sheva, Israel; 2MaTecK GmbH, 52428 Jülich, Germany; 3Peter-Grünberg-Institut, Forschungszentrum Jülich, 52425 Jülich, Germany |
2:45pm - 5:10pm | MS-14: Perovskites Location: Terrace 2B Session Chair: Chris Ling Session Chair: Philip Lightfoot Invited: James Rondinelli (USA), Joke Hadermann (Belgium) |
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2:45pm - 2:50pm
ID: 1744 / MS-14: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1198 / MS-14: 2 Physics and fundamental crystallography Invited lecture to session MS: Perovskites Keywords: perovskite, brownmillerite, oxygen deficient, TEM, 3DED Uncovering hidden complexity in oxygen deficient perovskites University of Antwerp, Antwerpen, Belgium 3:20pm - 3:50pm
ID: 1129 / MS-14: 3 Materials and minerals Invited lecture to session MS: Perovskites Keywords: Thermal expansion, high pressure, Ruddlesden-Popper, DFT Understanding the thermal expansion in layered perovskite chalcogenides Northwestern University, Evanston, United States of America 3:50pm - 4:10pm
ID: 747 / MS-14: 4 All topics Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism) Keywords: perovskites, Prussian blue analogues, tilting, group theory Octahedral tilting in Prussian blue analogues 1Max Planck Institute for Solid State Research, Germany; 2Uppsala Universitet, Sweden; 3Queen Mary University of London, UK 4:10pm - 4:30pm
ID: 515 / MS-14: 5 Bursary application Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells Posters only: Structure and phase transitions in advanced materials Keywords: High pressure transitions, multiferroics, perovskites, functional materials Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3 1Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany Bibliography
(i) “Evidence for pressure-induced polarization rotation, octahedral tilting, and reentrant ferroelectric phase in tetragonal (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3” – Pragya Singh, Chandan Upadhyay, Zuzana Konôpková, Hanns-Peter Liermann, and Dhananjai Pandey, published in Physical Review Materials (2019) [DOI: 10.1103/PhysRevMaterials.3.094405] (ii) “Static and Dynamic Critical Behaviour of Spin Glass Phase Transition in Multiferroic (Bi0.5Pb0.5)(Fe0.5Ti0.5)O3 System”- abstract accepted for publication through Conference in IEEE Transactions on Magnetics (2020). 4:30pm - 4:50pm
ID: 682 / MS-14: 6 Physics and fundamental crystallography Oral/poster MS: Perovskites Keywords: perovskite, CsPbBr3, ferroelasticity, nanowire, X-ray diffraction In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction 1Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; 2Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; 3Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; 4MAX IV Laboratory, Lund University, 22100 Lund, Sweden; 5Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; 6Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden 4:50pm - 5:10pm
ID: 765 / MS-14: 7 Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Disordered materials: spectroscopic and scattering techniques Keywords: antiferroelectrics, diffuse scattering, incommensurate structure, total scattering Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3 1Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; 2Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; 3Department of Physics, Chiba University, Chiba City, Japan; 4Department of Physics, University of Oxford, Oxford, United Kingdom; 5Department of Physics, University of Warwick, Coventry, United Kingdom; 6Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada |
6:10pm - 7:00pm | KN-4: Crystal forms in pharmaceutical applications Location: Terrace 2B Session Chair: Marijana Đaković Susan Reutzel-Edens |
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ID: 1607
/ KN-4: 1
Plenary and keynote Invited lecture to session Keywords: polymorphism, crystallization, hydrate, solid state, pharmaceutical Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving 1Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2AbbVie, North Chicago, IL USA |
Date: Monday, 16/Aug/2021 | |
9:00am - 9:50am | KN-8: Order and disorder in metal-ion battery materials Location: Terrace 2B Session Chair: Radovan Cerny Artem Abakumov |
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10:20am - 12:45pm | MS-18a: Phase transitions in complex materials (structure and magnetism) I Location: Terrace 2B Session Chair: Yuichi Shimakawa Session Chair: Alexandra Gibbs Invited: Midori Amano Patino (Japan), Patrick Woodward (USA) |
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10:20am - 10:25am
ID: 1747 / MS-18a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1623 / MS-18a: 2 Physics and fundamental crystallography Invited lecture to session MS: Phase transitions in complex materials (structure and magnetism) Keywords: perovskites, phase transitions, halides, layered materials Phase Transitions in Hybrid Layered Halide Perovskites – Hydrogen Bonding Meets Octahedral Tilting Ohio State University, Columbus, United States of America 10:55am - 11:25am
ID: 769 / MS-18a: 3 All topics Invited lecture to session MS: Phase transitions in complex materials (structure and magnetism) Keywords: quadruple perovskite materials; A-site magnetism; spin structures; neutron powder diffraction; high pressure Complex A-site magnetism in quadruple perovskite materials 1ICR, Kyoto University, JP; 2Hakubi Center for Advanced Research, Kyoto University, JP; 3Institute of Materials Structure Science, KEK, JP; 4ISIS Neutron and Muon Source, UK; 5Department of Physics, University of Oxford, UK; 6CSEC, The University of Edinburgh, UK 11:25am - 11:45am
ID: 563 / MS-18a: 4 Bursary application Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials Keywords: Ludwigite, EXAFS, Monte Carlo, Charge-Order Charge order-disorder crossover and Co-O bond anomalies in the Co3O2BO3 ludwigite 1quot;Gleb Wataghin" Institute of Physics, University of Campinas (UNICAMP), Campinas, São Paulo, 13083-859, Brazilb Wataghin” Institute of Physics, University of Campinas (UNICAMP); 2Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, Niterói, RJ, 24210-346, Brazil; 3European Synchrotron Radiation Facility, 38043 Grenoble, France; 4Instituto de Física, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, 90040-060, Brazil; 5Institut Laue Langevin, 38042 Grenoble, France; 6Institut Néel / CNRS-UJF, 38042 Grenoble, France; 7Departamento de Física , Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil Bibliography
Galdino C. W., D. C. Freitas, C. P. C. Medrano, R. Tartaglia, D. Rigitano, J. F. Oliveira, A. A. Mendonça, L. Ghivelder, M. A. Continentino, D. R. Sanchez, E. Granado. Magnetic, electronic, structural and thermal properties of the Co3O2BO3 ludwigite in the paramagnetic state. Physical Review B 100 2019, 165183. Tartaglia, R., F. R. Arantes, C. W. Galdino, D. Rigitano, U. F. Kaneko, M. A. Avila, and E. Granado. Magnetic structure and magnetoelastic coupling of GdNiSi3 and TbNiSi3. Physical Review B 99 2019, 094428. Medrano, C. P. C., D. C. Freitas, E. C. Passamani, J. A. L. C. Resende, M. Alzamora, E. Granado, C. W. Galdino, E. Baggio-Saitovitch, M. A. Continentino, and D. R. Sanchez. Magnetic frustration in low-dimensional substructures of hulsite Ni5.15Sn0.85(O2BO3)2. Physical Review B 98 2018, 054435. Borth K., C. W. Galdino, V. Teixeira, F. Anaissi, Iron oxide nanoparticles obtained from steel waste recycling as a green alternative for Congo red dye fast adsorption, Applied Surface Science, Volume 546, 2021, 149126. 11:45am - 12:05pm
ID: 1120 / MS-18a: 5 Physics and fundamental crystallography Oral/poster MS: Phase transitions in complex materials (structure and magnetism) Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: correlated materials, ruthenate, structural phase transition, spin-orbit coupling, molecular orbital crystal Competition between spin-orbit coupling and molecular orbital crystal in pyrochlore ruthenate In2Ru2O7 1ISIS Neutron and Muon Source, Didcot, United Kingdom; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3Institute for Functional Matter and Quantum Technologies, University of Stuttgart, Stuttgart, Germany; 4School of Chemistry, University of St Andrews, St Andrews, United Kingdom; 5Department of Physics, University of Tokyo, Tokyo, Japan 12:05pm - 12:25pm
ID: 1024 / MS-18a: 6 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Complex structures of minerals and inorganic materials Keywords: Scheelites, phase transition, disorder, magnetism Cation order and magnetic behaviour in mixed metal bismuth scheelite Bi3FeMo2O12 1School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia; 2Department of Chemistry & Biochemistry, University of South Carolina, 1212 Greene Street, Columbia, SC 29208; 3Australian Centre for Neutron Scattering, ANSTO, New Illawarra Road, Lucas Heights NSW 2234, Australia 12:25pm - 12:45pm
ID: 881 / MS-18a: 7 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: iron-based superconductors, local atomic structure, correlated disorder, total scattering, neutron scattering Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz superconductor 1Brookhaven National Laboratory, Upton, NY, United States of America; 2IESL FORTH, Heraklion, Greece; 3University of Erlangen-Nuremberg, Erlangen, Germany.; 4Oak Ridge National Laboratory, Oak Ridge, TN, United States |
2:45pm - 5:10pm | MS-31: Recent advances in instrumentation Location: Terrace 2B Session Chair: Ehrenfried Zschech Session Chair: Michele Cianci Invited: Wenbing Yun (USA), Andrew Thomson (France) |
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2:45pm - 2:50pm
ID: 1760 / MS-31: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1380 / MS-31: 2 Methods and instruments Invited lecture to session MS: Recent advances in instrumentation Keywords: Synchrotron Radiation, Integrated Structural Biology, in-vivo crystallography, microfluidic devices Evolutions in Synchrotron based Integrated Structural Biology at SOLEIL Synchrotron SOLEIL, St Aubin, France 3:20pm - 3:40pm
ID: 1009 / MS-31: 3 Methods and instruments Oral/poster MS: Recent advances in instrumentation Keywords: CdTe Eiger, high energy macromolecular crystallography, radiation damage, optimal data collection, microcrystals Optimised high energy data collection in protein crystallography with a CdTe based detector 1Diamond Light Source, Didcot, United Kingdom; 2EMBL Hamburg, Germany, Germany 3:40pm - 4:00pm
ID: 1069 / MS-31: 4 Methods and instruments Oral/poster MS: Recent advances in instrumentation Keywords: SSX, ESRF-EBS, room temperature, serial crystallography The upgrade of ID29: a novel instrument for Time resolved serial crystallography experiment at the ESRF Extremely Brilliant Source ESRF - The European Synchrotron, Grenoble, France 4:00pm - 4:20pm
ID: 901 / MS-31: 5 Methods and instruments Oral/poster MS: Recent advances in instrumentation Keywords: high pressure, neutron scattering, clamp cells Development of a high pressure option for neutron scattering experiments at low temperatures and high magnetic fields at the MLZ 1Jülich Centre for Neutron Science-2/Peter Grünberg-Institute-4, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany; 2Institute for Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 3Jülich Centre for Neutron Science at Heinz Maier-Leibnitz Zentrum, Forschungszentrum Jülich GmbH, 85747 Garching, Germany; 4Heinz Maier-Leibnitz Zentrum, Technische Universität München, 85747Garching, Germany; 5Physik-Department E21, Technische Universität München, 85748 Garching, Germany 4:20pm - 4:40pm
ID: 964 / MS-31: 6 Methods and instruments Oral/poster MS: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches, Small- and Wide-Angle Scattering for industrial materials far from equilibrium, Recent advances in instrumentation Keywords: SAXS, time resolved, In-Situ, MetalJet, xray source MetalJet X-ray Source for time resolved and in-situ SAXS Excillum, Kista, Sweden |
6:10pm - 7:00pm | KN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials Location: Terrace 2B Session Chair: Václav Petříček Delia Haynes |
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Date: Tuesday, 17/Aug/2021 | |
9:00am - 9:50am | KN-14: Quantum crystallography and spintronic materials Location: Terrace 2B Session Chair: Krzysztof Wozniak Piero Macchi |
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10:20am - 12:45pm | MS-39: Quantum crystallography in materials science Location: Terrace 2B Session Chair: Simon Grabowsky Session Chair: Jean-Michel Gillet Invited: Rebecca Scatena (UK), Cherif Matta (Canada) |
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10:20am - 10:25am
ID: 1769 / MS-39: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 349 / MS-39: 2 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science Keywords: structure-property correlation; magnetism; quantum crystallography; coordination polymers Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules 1University of Oxford, Oxford, United Kingdom; 2Polytechnic of Milan, Milan, Italy; 3University College London, London, United Kingdom 10:55am - 11:25am
ID: 1337 / MS-39: 3 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science Keywords: ATP synthase; chemiosmotic theory, mitochondrial biophysics, molecular electric field, molecular electrostatic potential The Electric Field of ATP-Synthase 1Département de chimie, Université Laval, Québec, QC, Canada G1V0A6; 2Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, NS, Canada B3M2J6; 3Chemical Computing Group (CCG), Sherbrooke Street West, Montreal, QC, Canada H3A2R7; 4Department of Chemistry, Saint Mary's University, Halifax, NS, Canada B3H3C3 11:25am - 11:45am
ID: 819 / MS-39: 4 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science Keywords: Metal-organic framework; Bonding; Melting; Solid solution; Thermal stability Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding 1Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus 8000, Denmark; 2Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan 11:45am - 12:05pm
ID: 826 / MS-39: 5 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallography challenges and newest accomplishments Keywords: Chemical bonding, thermoelectric materials, quantum crystallography, materials science Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom 12:05pm - 12:25pm
ID: 887 / MS-39: 6 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science, Composite and Incommensurate modulated crystals: structural and physical properties Keywords: thermoelectric superlattice materials, alloys, electron diffraction, charge densities, chemical bonding Towards the measurement of bonding electron densities in nanostructured materials 1Department of Materials Science, Monash University, Victoria 3800, Australia; 2Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway; 3School of Engineering and Applied Sciences, Harvard University, Cambridge, USA; 4Department of Physics, Chalmers University of Technology, Gothenburg, Sweden; 5Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia. 12:25pm - 12:45pm
ID: 557 / MS-39: 7 Bursary application Oral/poster MS: Quantum crystallography in materials science, Quantum crystallographic studies on intra/inter-molecular interactions, Quantum crystallography challenges and newest accomplishments Keywords: Hirshfeld Atom Refinement (HAR); transition metals; hydrogen positions; organometallic compounds; crystallographic software Towards accurate positions of hydrogen atoms bonded to heavy metal atoms University of Warsaw, Warsaw, Poland Bibliography
[1] Woińska, M., Grabowsky, S., Dominiak, P. M., Woźniak, K. & Jayatilaka, D. (2016). Sci. Adv. 2, e1600192. [2] F. Kleemiss, O. V. Dolomanov, M. Bodensteiner, N. Peyerimhoff, L. Midgley, L. J. Bourhis, A. Genoni, L. A. Malaspina, D. Jayatilaka, J. L. Spencer, F. White, B. Grundkötter-Stock, S. Steinhauer, D. Lentz, H. Puschmann, S. Grabowsky (2021). Chem. Sci. 12, 1675-1692. [3] Chodkiewicz, M. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. A., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Adams, P. D. & Dominiak, P. M. (2018). J. Appl. Cryst. 51, 193-199. [4] Woińska, M., Chodkiewicz, M. L. and Woźniak, K., (2021). Chem. Commun., DOI: 10.1039/d0cc07661a, accepted. |
Date: Wednesday, 18/Aug/2021 | |
9:00am - 9:50am | KN-17: In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes Location: Terrace 2B Session Chair: Radovan Cerny Gwenaelle Rousse |
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10:20am - 12:45pm | MS-43: Solid state reactions and dynamics Location: Terrace 2B Session Chair: Franziska Emmerling Session Chair: Javier Marti-Rujas Invited: Hiroyoshi Ohtsu (Japan), Paolo Pio Mazzeo (Italy) |
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10:20am - 10:25am
ID: 1774 / MS-43: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 494 / MS-43: 2 Bursary application Invited lecture to session MS: Solid state reactions and dynamics Keywords: crystalline sponge method, MOFs, nanoaggregates, molecular motion, crystal-to-crystal investigation Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible Metal-Organic Framework. 1Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, Viale delle Scienze, 17A, 43124 Parma (Italy); 2Biopharmanet-TEC, Università degli studi di Parma via Parco Area delle Scienze 27/A, 43124 Parma (Italy); 3Elettra—Sincrotrone Trieste S.S. 14 Km 163.5 in Area Science Park, 34149 Basovizza—Trieste (Italy); 4Centro Interuniveristario di Reattività Chimica e Catalisi (CIRCC) Via Celso Ulpiani 27, 70126 Bari (Italy) Bibliography
1. P. P. Mazzeo, S. Canossa, C. Carraro, P. Pelagatti, A. Bacchi*, Systematic coformer contribution to cocrystal stabilization: energy and packing trends, CrystEngComm, 2020, (under review). 2. P. P. Mazzeo*, A. Bacchi, P. Pelagatti, Crystal Engineering guidelines for Ruthenium based wheel-and-axle compounds, Coord. Chem. Rev. 2020 (under review). 3. F. Pancrazzi, N. Sarti, P. P. Mazzeo, A. Bacchi, C. Carfagna, R. Mancuso, B. Gabriele, M. Costa, A. Stirling, N. Della Ca', Site-Selective Double and Tetra Cyclization Routes to Fused Polyheterocyclic Structures by Pd-Catalyzed Carbonylation Reactions, Org. Lett. 2020, 22, 4, 1569-1574 4. F. Bianchi, A. Pankajakshan, F. Fornari, S. Mandal, P.Pelagatti, A. Bacchi, P. P. Mazzeo, M. Careri, A Zn mixed-ligand microporous metal-organic framework as solid-phase microextraction coating for the analysis of polycyclic aromatic hydrocarbons at trace levels, Microchemical Journal 2020, 154, 104646 1-7 5. P. P. Mazzeo, C. Carraro, A. Arns, P. Pelagatti, A.Bacchi, Diversity through Similarity: A World of Poly-morphs, Solid Solutions, and Cocrystals in a Vial of 4,4′-Diazopyridine, Cryst. Growth Des. 2020, 20, 2, 636-644 6. D. Balestri, P. P. Mazzeo, C. Carraro, N. Demitri, P. Pelagatti, A. Bacchi, Stepwise evolution of molecular nanoaggregates inside the pores of a highly flexible metal-organic framework. Angew.Chem. 2019, 131, 17503–17511 7. P. P. Mazzeo*, C. Carraro, A. Monica, D. Capucci, P. Pelagatti, F. Bianchi, S. Agazzi, M. Careri, A. Raio, M. Carta, F. Menicucci, M. Belli, M. Michelozzi and A. Bacchi, Designing a palette of Cocrystals based on Essential Oil constituents for agricultural applications, ACS Sustainable Chem. Eng. 2019, 7, 21, 17929-17940 8. D. Balestri, P. Scilabra, C. Carraro, A. Delledonne, A. Bacchi, P. P. Mazzeo, L. Carlucci and P. Pelagatti, Structural, thermal and topological characterization of coordination networks containing flexible aminocarbox-ylate ligands with a central biphenylene scaffold, CrystEngComm, 2019, 21, 6365-6373 9. A. Casnati, A. Perrone, P. P. Mazzeo, A. Bacchi, R. Mancuso, B. Gabriele, R. Maggi, G. Maestri, E. Motti, A. Stirling, N. Della Ca', Synthesis of Imidazolidin-2-ones and Imidazol-2-ones via Base-Catalyzed Intramolecular Hydroamidation of Propargylic Ureas under Ambient Conditions, J. Org. Chem. 2019, 84, 6, 3477-3490 10. M.A. Ben Abdallah, A.Bacchi, A. Parisini, S. Canossa, P. P. Mazzeo, L. Bergamonti, S. Kamoun, X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2, Struct. Chem. 2019, 30, 1911-1928 11. M. B. Abdallah, A. Bacchi, A. Parisini, P. P Mazzeo, F. Terenziani, L. Marchiò, S. Kamoun, Structure, vibra-tional, electrical and optical study of [C2H10N2] (IO3)2·4HIO3, J. Mol. Str., 2019, 1179,18-32 10:55am - 11:25am
ID: 1247 / MS-43: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Solid state reactions and dynamics Keywords: Coordination networks, Metal Organic Frameworks, Luminescence, Iodine Kinetic assembly of coordination networks creates flexible and functional materials Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan 11:25am - 11:45am
ID: 933 / MS-43: 4 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics Keywords: in-situ powder diffraction, battery materials In-situ XRD and PDF investigation of battery fluoride materials MF3.3H2O (M = Fe, Cr) in controlled atmosphere: accessing new phases with controlled chemistry 1Malvern Panalytical B.V., Almelo, Netherlands, The; 2School of Chemical Science and Engineering, Royal Institute of Technology, Teknikringen 42, SE 100 44 Stockholm, Sweden; 3Université Grenoble Alpes, Institut Néel, F-38042 Grenoble, France 11:45am - 12:05pm
ID: 524 / MS-43: 5 Bursary application Oral/poster MS: Solid state reactions and dynamics Keywords: photoisomerization, photocrystallography, NO2-complexes Light- and temperature-induced linkage isomerism in a series of NiII, CuII and CoIII complexes in the solid state 1Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland; 2Department of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland; 3CRM2, Jean Barriol Institute, CNRS UMR 7036, University of Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France Bibliography
[1] Hatcher L. E., Skelton J. M, Warren M. R., Raithby P. R., (2019) Accounts of Chemical Research, 52, 4, 1079-1088. [2] Kutniewska S. E., Kamiński R., Buchowicz W. , Jarzembska K. N.,(2019) Inorg. Chem., 58, 24, 16712-16721. 12:05pm - 12:25pm
ID: 513 / MS-43: 6 Bursary application Oral/poster MS: Solid state reactions and dynamics Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: X-ray diffraction, X-ray acoustooptics, Longitudinal oscillations, Transverse oscillations Studies of the functional characteristics of adaptive X-ray optical elements based on combination of longitudinal and transverse acoustic waves in wide frequency ranges 1NRC “Kurchatov institute”, 1, Akademika Kurchatova pl., Moscow, Russia, 123182; 2FSRC “Crystallography and photonics” RAS, 59, Leninskii pr., Moscow, Russia, 119333; 3Institute of Applied Problems of Physics NAS of Armenia, 25, Hrachya Nersissian Str., Yerevan, Republic of Armenia, 0014; 4Tomsk Polytechnic University, 30, Lenin Avenue, Tomsk, Russia, 634050 Bibliography
Kovalchuk M.V, Targonskii A.V., Blagov A.E., Zanaveskina I.S., Pisarevskii Y.V., New method for measuring rocking curves in x-ray diffractometry by ultrasonic modulation of the lattice parameter// Crystallography reports, 2011, 56, 5, 828-831 Blagov A.E., Darinskii A.N., Targonskii A.V., Prosekov P.A., Pisarevskii Y.V. Kovalchuk M.V., X-ray acoustic resonators for controlling the spatial characteristics of x-radiation// Acoustical physics, 2013, 59, 5, 506-512 Blagov A.E., Targonskii A.V., Prosekov P.A., Eliovich Y.A., Measurement of rocking curves of crystals using an acoustically tunable monochromator// Crystallography reports, 2015, 60, 2, 167-171 Blagov A.E., Pisarevskii Y.V., Targonskii A.V., Eliovich I.A., Kovalchuk M.V., Bykov A.S., Kubasov I.V., Malinkovich M.D., An electromechanical x-ray optical element based on a hysteresis-free monolithic bimorph crystal// Instruments and experimental techniques, 2016, 59, 5, 728-732 Blagov A.E., Pisarevskii Y.V., Prosekov P.A., Targonskii A.V., Eliovich Y.A., Protsenko A.I., Kovalchuk M.V. Development of methods for ultrasonic scanning of x-ray wavelength //Crystallography Reports. 2017. V. 62. № 6. P. 831-836. Blagov A.E., Vasil’ev A.L., Ivanova A.G., Kulikov A.G., Marchenkov N.V., Prosekov P.A., Pisarevskii Y.V., Targonskii A.V., Chernaya T.S., Presnyakov M.Y., Dmitriev V.P., Chernyshov D.Y., Popov P.A. Study of the specific features of single-crystal boron microstructure // Crystallography Reports. 2017. V. 62. № 5. P. 692-702. Mololkin A.A., Protsenko A.I., Blagov A.E., Vinogradov A.V., Lomonov V.A., Pisarevskii Y.V., Targonskii A.V., Eliovich Y.A. Investigations of the Growth Processes of Bismuth-Germanate Crystals (Bi12GeO20) from the Melt using the X-Ray Diffraction Characteristics of Natural Lateral Faces // Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques. 2018. V. 12. № 1. P. 69-74. Blagov A.E., Pisarevskii Y.V., Targonskii A.V., Eliovich Y.A., Koval’chuk M.V. Evolution of x-ray rocking curves for paratellurite and lithium fluoride crystals under intense ultrasound //Physics of the Solid State. 2017. Т. 59. № 5. С. 973-976. Buzanov, N. S. Kozlova, A. P. Kozlova, E. V. Zabelina, A. E. Blagov, I. A. Eliovich, A. G. Kulikov, A. V. Targonskiy Crystal growth and optical properties of Ca3TaGa3Si2O14 single crystals // Japanese Journal of Applied Physics, 57 11UD08 (2018) A. Kulikov, A. Blagov, N. Marchenkov, A. Targonsky, Ya. Eliovich, Yu. Pisarevsky, M. Kovalchuk LiNbO3-based Bimorph Piezoactuator for Fast X-Ray Experiments: Static and Quasistatic Modes // Sensors and Actuators A — 2019 291 – p.68–74 N. Marchenkov, A. Kulikov, A. Targonsky, Ya. Eliovich, Yu. Pisarevsky, A. Seregin, A. Blagov, M. Kovalchuk LiNbO3-based bimorph piezoactuator for fast X-Ray experiments: Resonant mode// Sensors and Actuators A: Physical 293, 48-55, 2019 I.A. Eliovich, V.I. Akkuratov, A.V. Targonskii, A.E. Blagov Rocking Curve Measurement for Deformed Crystals Using an Adaptive X-Ray Optical Bending Monochromator// Crystallography Reports, 2018, Vol. 63, No. 5, pp. 724–728 Ya. A. Eliovich, A. V. Targonskii, A. N. Darinskii, P. A. Prosekov, Yu. V. Pisarevsky, A. E. Blagov, V. I. Akkuratov, V. A. Lomonov, V. R. Kocharyan, A. R. Mkrtchyan, M. V. Kovalchuk Multiple-Wave Interaction of X-Rays in a Paratellurite Crystal under Excitation of Ultrasonic Vibrations // Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2019, Vol. 13, No. 4, pp. 570–577 A.R. Mkrtchyan, A.E. Blagov, V.R. Kocharyan, A.G. Kulikov, A.E. Movsisyan, T.R. Muradyan, A.V. Targonsky, Ya. A. Eliovich, A.N. Darinski, Yu.V. Pisarevsky, M.V. Kovalchuk Distribution of Deformations in the Oscillating X-Ray Acoustic Element Based on the X-Cut Quartz Crystal. // J. Contemp. Phys. 54, 210–218 (2019) Blagov A.E., Pisarevskii Y.V., Prosekov P.A., Targonskii A.V., Eliovich I.A., Kovalchuk M.V., New possibilities of X-ray acoustooptics// RFBR News, 2014, april-june, 2(82), 14-18 Balagurov A.M., Kovalchuk M.V, Targonskii A.V., Blagov A.E., Zanaveskina I.S., Pisarevskii Y.V., The Study of a Defect Structure of Crystalline Materials Using Neutron and X-Ray Acoustic Diffraction. Development of the X-Ray Acoustic Method of Studying the Dynamics of Mechanical Deformation of Crystals «In Situ»//RFBR News, 2015, april-june, 2(86), 85-90 12:25pm - 12:45pm
ID: 888 / MS-43: 7 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics Keywords: photochromism, crystalline-state photoisomerization, soft crystal, salicylidenaniline, spiropyran In situ control of Photochromic properties with dual photoreactive soft crystal Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan |
2:45pm - 5:10pm | MS-54: Materials for energy conversion and storage Location: Terrace 2B Session Chair: Jean-Marc Joubert Session Chair: Stefan Adams Invited: Yaroslav Filinchuk (Belgium), Kent Griffith (USA) |
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2:45pm - 2:50pm
ID: 1785 / MS-54: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1096 / MS-54: 2 Materials and minerals Invited lecture to session MS: Materials for energy conversion and storage Keywords: thermodynamics; kinetics; in situ powder diffraction Accessing micro- and macroscopic pictures of gas adsorption by in situ powder diffraction 1UCLouvain, Louvain-la-Neuve, Belgium; 2École normale supérieure, Paris, France; 3SNBL/ESRF, Grenoble, France 3:20pm - 3:50pm
ID: 804 / MS-54: 3 All topics Oral/poster MS: Materials for energy conversion and storage, In-situ and operando studies of battery materials, Complex structures of minerals and inorganic materials, Combining X-ray diffraction and spectroscopy to characterise materials, Energy Materials Keywords: shear structures; Wadsley–Roth; X-ray absorption spectroscopy; solid-state NMR, neutron diffraction Parallel and serial reduction pathways in complex oxide lithium-ion battery anodes Northwestern University, Evanston, United States of America 3:50pm - 4:10pm
ID: 699 / MS-54: 4 All topics Oral/poster MS: Materials for energy conversion and storage, In-situ and operando studies of battery materials, Energy Materials Keywords: all-solid-state battery, solid-state electrolyte, metal hydroborate, powder diffraction Metal hydroborates as solid-state electrolytes University of Geneva, Geneva, Switzerland 4:10pm - 4:30pm
ID: 779 / MS-54: 5 All topics Oral/poster MS: Materials for energy conversion and storage, Complex structures of minerals and inorganic materials, Energy Materials Keywords: Diffraction, crystal structure, atomistic modelling, ionic conductors. Atomistic modelling as a complementary tool for diffraction studies Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia 4:30pm - 4:50pm
ID: 570 / MS-54: 6 All topics Oral/poster MS: Materials for energy conversion and storage, Function and application of porous crystals, Energy Materials Posters only: Porous materials, Materials and minerals (if it does not fit to any specific topics) Keywords: Prussian blue analogues, Sodium ion battery, iron hexacyanoferrate, thermal analysis Degradation mechanisms and thermal stability of of vacancy-free Na2Fe[Fe(CN)6]: The impact of water and guest cations Uppsala University, Uppsala, Sweden 4:50pm - 5:10pm
ID: 1083 / MS-54: 7 Materials and minerals Oral/poster MS: Materials for energy conversion and storage, In-situ and operando studies of battery materials, Energy Materials Keywords: Batteries; synchrotron powder diffraction; neutron powder diffraction; anti-site defects; inhomogeneity Structure-properties correlations unlocked through exquisitely sensitive powder diffraction 1Stony Brook University; 2Brookhaven National Laboratory |
6:10pm - 7:00pm | KN-20: The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials Location: Terrace 2B Session Chair: Louisa Meshi Edgar Rauch |
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ID: 1326
/ KN-20: 1
Plenary and keynote Invited lecture to session Keywords: Scanning Precession electron Diffraction ; Automated Crystal Orientation Mapping The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials University Grenoble Alpes - CNRS, Saint Martin d'Hères, France |
Date: Thursday, 19/Aug/2021 | |
9:00am - 9:50am | KN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging Location: Terrace 2B Session Chair: Juan Manuel Garcia-Ruiz Virginie Chamard |
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ID: 1427
/ KN-23: 1
Plenary and keynote Invited lecture to session Keywords: Biomineralisation, Crystallisation, Bragg ptychography, Vectorial ptychography, Calcareous species Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging approaches Aix-Marseille Univ, CNRS, Centrale Marseille, Institut Fresnel, Marseille, France |
10:20am - 12:45pm | MS-57: Neutron scattering - sources, applications Location: Terrace 2B Session Chair: Matthew Paul Blakeley Session Chair: Flora Meilleur Session Chair: Esko Oksanen Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK) |
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10:20am - 10:25am
ID: 1788 / MS-57: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 197 / MS-57: 2 Biological and macromolecular crystallography Invited lecture to session MS: Neutron scattering - sources, applications Keywords: superoxide dismutase, metalloenzyme, oxidoreductase, oxidation/reduction, proton transfer Direct detection of concerted proton and electron transfer in human manganese superoxide dismutase 1University of Nebraska Medical Center, Omaha, Nebraska, United States of America; 2Oak Ridge National Laboratory, Tennessee, United States of America 10:55am - 11:25am
ID: 1375 / MS-57: 3 Biological and macromolecular crystallography Invited lecture to session MS: Neutron scattering - sources, applications Keywords: copper-containing nitrite reductases; neutron crystallography; X-ray free-electron lasers. Damage-free structures of green copper nitrite reductase obtained by neutron crystallography and XFEL Molecular Biophysics Group, ISMIB, Faculty of Health and Life Sciences; University of Liverpool, UK 11:25am - 11:45am
ID: 1016 / MS-57: 4 All topics Oral/poster MS: Automation in bio-crystallography: tools, perspectives and applications, CryoEM for macromolecules - from single particles to microcrystals, Neutron scattering - sources, applications Keywords: macromolecular refinement, neutron crystallography, CCP4, REFMAC5 Modelling and refinement of hydrogens: new developments in CCP4 1King's College London, London, United Kingdom; 2MRC Laboratory of Molecular Biology, Cambridge, United Kingdom 11:45am - 12:05pm
ID: 1295 / MS-57: 5 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Neutron scattering - sources, applications Keywords: neutron diffraction, Laue diffraction, chemical crystallography, instrumentation, structure Finding the Goldilocks zone for chemical crystallography via Laue single-crystal neutron diffraction – what have we learned from KOALA to improve KOALA 2.0? ANSTO, Lucas Heights, Australia 12:05pm - 12:25pm
ID: 813 / MS-57: 6 Biological and macromolecular crystallography Oral/poster MS: Neutron scattering - sources, applications Keywords: Neutron crystallography, Model building, Hydrogen position, Automatising An automatised hydrogen orientation procedure for neutron protein crystallography 1Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden; 2European Spallation Source ESS ERIC, Lund, Sweden 12:25pm - 12:50pm
ID: 1685 / MS-57: 7 Biological and macromolecular crystallography Oral/poster MS: Neutron scattering - sources, applications Keywords: Neutron diffraction; protein; hydrogen; dynamic nuclear polarization (DNP) Amplifying hydrogen: neutron diffraction using Dynamic Nuclear Polarization 1Oak Ridge National Laboratory, Oak Ridge, United States of America; 2St. Jude Children’s Research Hospital, Memphis, United States of America; 3North Carolina State University, Raleigh, United States of America; 4Institute of Physics, Chinese Academy of Sciences, Beijing, China |
2:45pm - 5:10pm | MS-67: Crystallization mechanisms of small molecule systems Location: Terrace 2B Session Chair: Duane Choquesillo-Lazarte Invited: Ian Rosbottom (UK), Aurora Cruz-Cabeza (UK) |
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2:45pm - 2:50pm
ID: 1798 / MS-67: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1327 / MS-67: 2 All topics Invited lecture to session MS: Crystallization mechanisms of small molecule systems Keywords: Crystal Growth, Crystal Nucleation, Molecular Flexibility, Aromatic Stacking CAN MOLECULAR FLEXIBILITY CONTROL CRYSTALLISATION? University of Manchester, Manchester, United Kingdom 3:20pm - 3:50pm
ID: 1581 / MS-67: 3 All topics Invited lecture to session MS: Crystallization mechanisms of small molecule systems Keywords: Pharmaceuticals, Crystallisation, Polymorphism, Ritonavir Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties School of Chemical and Process Engineering, University of Leeds, LS2 9JT 3:50pm - 4:10pm
ID: 827 / MS-67: 4 Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems Keywords: Pre-nucleation aggregation; pharmaceuticals; multi-component Bridging the nucleation step – the link of molecular interactions in dilute solutions and the crystal structure University of Manchester, Manchester, United Kingdom 4:10pm - 4:30pm
ID: 940 / MS-67: 5 All topics Oral/poster MS: Solid state reactions and dynamics, Crystal chemistry with emerging technology, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Keywords: pharmaceutical cocrystals; hot melt extrusion; mechanochemistry; polymorphism; polymers Controlling polymorphism of pharmaceutical cocrystals via polymer assisted cocrystallization in continuous processes Department of Drug Forms Technology, Wroclaw Medical University, Wroclaw, Poland 4:30pm - 4:50pm
ID: 919 / MS-67: 6 Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Keywords: single crystal growth, crystallization, salt screening Crystallization of anionic small molecules with the help of a cation screen University of Zurich, Zurich, Switzerland 4:50pm - 5:10pm
ID: 780 / MS-67: 7 Methods and instruments Oral/poster MS: Structure solution and poorly crystalline materials, Crystallization mechanisms of small molecule systems, Recent advances in electron crystallography techniques, Combination of X-ray and electrons for structure characterization, Application of electron crystallography to functional materials Keywords: co-crystal, electron diffraction, artificial intelligence, crystallisation, solubility The Future of Co-crystallisation: A New Workflow Based on AI Predictions, the Crystal16 Platform and Electron Diffraction 1Technobis Crystallization Systems B.V., Alkmaar, The Netherlands; 2ELDICO Scientific AG, 5234 Villigen, Switzerland; 3TeraCrystal, Cluj Napoca, Romania |
6:10pm - 7:00pm | KN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind Location: Terrace 2B Session Chair: Abel MORENO Juan Manuel García-Ruiz |
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ID: 776
/ KN-27: 1
Plenary and keynote Invited lecture to session Keywords: History of crystallography; Primitive life detection; Crystal symbolism; Crystals and art; The crystal and the rose: On the impact of crystals and crystallography on arts and mind Laboratorio de Estudios Cristalográficos. Consejo Superior de Investigaciones Cientificas-Universidad de Granada |
Date: Friday, 20/Aug/2021 | |
9:00am - 9:50am | KN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Location: Terrace 2B Session Chair: Masaki Kawano Malla Reddy |
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ID: 1641
/ KN-29: 1
Plenary and keynote Invited lecture to session Keywords: mechanical properties, crystal engineering, plastic crystals, self-healing, piezoelectrics Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur, 741246, India |
10:20am - 12:45pm | MS-73: Machine learning in biological and structural sciences Location: Terrace 2B Session Chair: Rita Giordano Session Chair: Harold Roger Powell Invited: Melanie Vollmar (UK), Sergei Grudinin (France) |
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10:20am - 10:25am
ID: 1804 / MS-73: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 938 / MS-73: 2 Biological and macromolecular crystallography Invited lecture to session MS: Machine learning in biological and structural sciences Keywords: experimental phasing, machine learning, data triaging Predicting experimental phasing success for data triaging 1Diamond Light Source, Didcot, United Kingdom; 2Rosalind Franklin Institute, Didcot, United Kingdom 10:55am - 11:25am
ID: 1173 / MS-73: 3 All topics Invited lecture to session MS: Machine learning in biological and structural sciences Keywords: deep learning, protein structure prediction, geometric learning, end-to-end architectures, protein language models Deep learning entering the post-protein structure prediction era : new horizons for structural biology Univ. Grenoble Alpes, CNRS, Grenoble INP, LJK, 38000 Grenoble, France 11:25am - 11:45am
ID: 1196 / MS-73: 4 Biological and macromolecular crystallography Oral/poster MS: Machine learning in biological and structural sciences, Automation in bio-crystallography: tools, perspectives and applications Keywords: machine learning, quality indicators, data processing, ice rings, X-ray data How machine learning can supplement traditional quality indicators - and the human eye: A case study 1Universität Hamburg, Germany; 2Julius-Maximilians-Universität Würzburg, Germany 11:45am - 12:05pm
ID: 965 / MS-73: 5 Biological and macromolecular crystallography Oral/poster MS: Machine learning in biological and structural sciences Keywords: crystal structure prediction, machine learning, Gaussian process regression Learning structure-energy relationships for the prediction of molecular crystal structures University of Southampton, Southampton, United Kingdom 12:05pm - 12:25pm
ID: 869 / MS-73: 6 All topics Oral/poster MS: Machine learning in biological and structural sciences, Data-driven discovery in crystallography Keywords: machine learning, crystal descriptors, physical property prediction, RDF, radial distribution function New generalized crystallographic descriptors for structural machine learning University of Edinburgh, Edinburgh, United Kingdom 12:25pm - 12:45pm
ID: 341 / MS-73: 7 Bursary application Oral/poster MS: Machine learning in biological and structural sciences, XAS and crystallography allied for geomaterials and environmental problems, Disordered materials: spectroscopic and scattering techniques Keywords: XANES, pre-edge, Wannier function, MLFT, machine learning Analysis of pre-edge XANES spectra of Fe:SiO4 system by using machine learning methods. Southern Federal University, Rostov-on-Don, Russian Federation Bibliography
1. E. Gorelov, A.A. Guda, M.A. Soldatov, S.A. Guda, D. Pashkov, A. Tanaka, S. Lafuerza, C. Lamberti, A.V. Soldatov, MLFT approach with p-d hybridization for ab initio simulations of the pre-edge XANES, Radiation Physics and Chemistry, 2018, DOI: 10.1016/j.radphyschem.2018.12.025. 2. A. Martini, S. A. Guda, A. A. Guda, G. Smolentsev, A. S. Algasov, O. A. Usoltsev, M. A. Soldatov, A. L. Bugaev, Y. V. Rusalev, A. V. Soldatov, PyFitit: the software for quantitative analysis of XANES spectra using machine learning algorithms, Computer Physics Communications, 2019 3. A. A. Guda, S. A. Guda, K. A. Lomachenko, M. A. Soldatov, I. A. Pankin, A. V. Soldatov, L. Braglia, A. L.Bugaev, A. Martini, M. Signorile, E. Groppo, A. Piovano, E. Borfecchia, C. Lamberti, Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches, Catalysis Today, V. 336, 2019, P. 3-21, DOI: 10.1016/j.cattod.2018.10.071. 4. Guda, A.A., Guda, S.A., Martini, A., Bugaev A., Soldatov, M. A., Soldatov, A. V. & Lamberti, C. (2019). Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF. Radiation Physics and Chemistry. 108430. DOI: 10.1016/j.radphyschem.2019.108430. |
2:45pm - 5:10pm | MS-87: Topological materials Location: Terrace 2B Session Chair: Yugui Yao Session Chair: Wenhui Duan Session Chair: Avadh B. Saxena Invited: Tomasz Dietl (Poland), Xiang Li (China) |
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2:45pm - 2:50pm
ID: 1817 / MS-87: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 641 / MS-87: 2 Physics and fundamental crystallography Invited lecture to session MS: Topological materials Keywords: crystallographic phase separation, chemical phase separation, spinodal decomposition, nematicity, dilute magnetic semiconductors Phase separations and nematicity of transition metal impurities 1International Research Centre MagTop, Insitute of Physics, Polisha Academy of Sciences, Warsaw, Poland; 2WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan 3:20pm - 3:50pm
ID: 604 / MS-87: 3 Physics and fundamental crystallography Invited lecture to session MS: Topological materials Keywords: high pressure, black phosphorus, phase transition, topological property Pressure-induced phase transitions and superconductivity in a black phosphorus single crystal Beijing Institute of Technology, Beijing, China, People's Republic of 3:50pm - 4:10pm
ID: 1122 / MS-87: 4 Physics and fundamental crystallography Oral/poster MS: Topological materials Keywords: Skyrmion, topological defects, non-collinear magnetism Unconventional states and topological defects in Fe-langasite Zernike Institute for Advanced Materials, University of Groningen, The Netherlands 4:10pm - 4:30pm
ID: 693 / MS-87: 5 Bursary application Oral/poster MS: Topological materials Keywords: topological semimetals, quasiparticles, magnetic structures, YbMnSb2 Magnetic excitations and structure of the topological semimetal YbMnSb2 1University of Oxford, Oxford, United Kingdom; 2Institute of Physics, École Polytechnique Fédéral de Lausanne, Switzerland; 3School of Physical Science and Technology, ShanghaiTech University, China; 4Institut Laue Langevin (ILL), France Bibliography
[1] Wang, Y.-Y., Xu, S., Sun, L.-L., and Xia, T.-L. Physical Review Materials 2(2), 021201 February (2018). [2] Liu, J., Hu, J., Cao, H., Zhu, Y., Chuang, A., Graf, D., Adams, D. J., Radmanesh, S. M. A., Spinu, L., Chiorescu, I., and Mao, Z. Scientific Reports 6(1), 2016 [3] He, J. B., Fu, Y., Zhao, L. X., Liang, H., Chen, D., Leng, Y. M., Wang, X. M., Li, J., Zhang, S., Xue, M. Q., Li, C. H., Zhang, P., Ren, Z. A., and Chen, G. F. Physical Review B 95(4), 045128 January (2017). [4] Kealhofer, R., Jang, S., Griffin, S. M., John, C., Benavides, K. A., Doyle, S., Helm, T., Moll, P. J. W., Neaton, J. B., Chan, J. Y., Denlinger, J. D., and Analytis, J. G. Physical Review B 97(4), 045109 January (2018). [5] Qiu, Z., Le, C., Liao, Z., Xu, B., Yang, R., Hu, J., Dai, Y., and Qiu, X. Physical Review B 100(12), 125136 September (2019). [6] Soh, J.-R., Jacobsen, H., Ouladdiaf, B., Ivanov, A., Piovano, A., Tejsner, T., Feng, Z., Wang, H., Su, H., Guo, Y., Shi, Y., and Boothroyd, A. T. Physical Review B 100(14), 144431 October (2019). 4:30pm - 4:50pm
ID: 1849 / MS-87: 6 All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Topological materials Keywords: Single crystals, Occupancy, Magnetism, Magnetic Topological Insulator Occupancy disorder and magnetism in tetradymite based topological insulators 1Technical University Dresden, Dresden, Germany; 2Institute for Solid State and Materials Physics, TU Dresden, Germany; 3Leibniz Institute for Solid State and Materials Research, Dresden, Germany; 4University of Amsterdam, Amsterdam, The Netherlands 4:50pm - 5:10pm
ID: 1847 / MS-87: 7 All topics Oral/poster MS: Topological materials Keywords: eudialyte group; mixed frameworks, ion migration; topology; isomorphism; zirconosilicates Topological analysis of local heteropolyhedral substitutions in the eudialyte-related structures 1Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 2Geological Institute, Kola Science Centre, Russian Academy of Sciences, Apatity, Russian Federation; 3Samara Center for Theoretical Materials Science, Samara State Technical University, Samara, Russian Federation; 4Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation; 5Faculty of Geology, Moscow State University, Vorobievy Gory, Moscow, Russian Federation; 6Nanomaterials Research Centre, Kola Science Center, Russian Academy of Sciences, Apatity, Russian Federation; 7Department of Crystallography, Institute of Earth Sciences, St Petersburg State University, St Petersburg, Russian Federation |
6:10pm - 7:00pm | KN-32: Crystallography and cultural heritage - On beauty, science and passion Location: Terrace 2B Session Chair: Jose Miguel Delgado Gilberto Artioli |
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Date: Saturday, 21/Aug/2021 | |
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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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 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 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 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. 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 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 |
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 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 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. 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 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 |
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