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: 1st Nov 2024, 01:16:26am CET
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Session Overview |
| Session | ||
MS-39: Quantum crystallography in materials science
Invited: Rebecca Scatena (UK), Cherif Matta (Canada) | ||
| Session Abstract | ||
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Many of the most pressing problems of our civilization, technological ones in particular, are due to the limits of the materials that are available now. Materials science and engineering are usually defined as the design and discovery of new materials, particularly solids. Thus, breakthroughs in materials science are likely to affect the future of the mankind. As quantum crystallography methods supply more accurate and precise results than routine approaches, QC and materials science is a very promising match. QC allows for a deeper understanding properties (mechanical, chemical, physical, electrical, optical, magnetic, etc), functions and performance of materials at the atomic and molecular level (structure-properties relationships). This MS will cover contributions containing applications of Quantum Crystallography methods mostly in solid state chemistry and physics including crystal engineering but also in geology, ceramics, metallurgy, biomaterials and other fields. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
| Introduction | ||
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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 External Resource:
 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 External Resource:
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 External Resource:
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 External Resource:
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. External Resource:
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. External Resource:
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