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: 6th Dec 2022, 02:16:14am CET

Session Overview
MS-39: Quantum crystallography in materials science
Tuesday, 17/Aug/2021:
10:20am - 12:45pm

Session Chair: Simon Grabowsky
Session Chair: Jean-Michel Gillet
Location: Terrace 2B

100 2nd floor

Invited: Rebecca Scatena (UK), Cherif Matta (Canada)

Session Abstract

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.

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10:20am - 10:25am

Introduction to session

Simon Grabowsky, Jean-Michel Gillet

10:25am - 10:55am

Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules

Rebecca Scatena1,3, Piero Macchi2, Roger D. Johnson3

1University of Oxford, Oxford, United Kingdom; 2Polytechnic of Milan, Milan, Italy; 3University College London, London, United Kingdom

10:55am - 11:25am

The Electric Field of ATP-Synthase

Jean-Nicolas Vigneau1, Peyman Fahimi1,2, Maximilian Ebert3, Youji Cheng2,4, Chérif F. Matta2,4

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

Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding

Sounak Sarkar1, Aref H. Mamakhel1, Martin Bondesgaard1, Hazel Reardon1, Bo B. Iversen1, Hidetaka Kasai2, Eiji Nishibori2

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

Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors

Kasper Tolborg

Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

12:05pm - 12:25pm

Towards the measurement of bonding electron densities in nanostructured materials

Philip NH Nakashima1, Xiaofen Tan1, Ding Peng2, Anna N Mortazavi3,4, Laure Bourgeois1,5, David R. Clarke3

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

Towards accurate positions of hydrogen atoms bonded to heavy metal atoms

Magdalena Woinska, Michal Chodkiewicz, Sylwia Pawledzio, Krzysztof Wozniak

University of Warsaw, Warsaw, Poland

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