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: 20th Apr 2024, 04:50:49am CEST
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Session Overview |
| Session | ||
MS-12: Quantum crystallographic studies on intra/inter-molecular interactions
Invited: Jacob Overgaard (Denmark), Benoit Guillot (France) | ||
| Session Abstract | ||
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Characterization of both intra- and intermolecular interactions has been a major motivation for the development of quantum crystallography methods and remains its most common application. This aspect of quantum crystallography comprises ways to classify a wide range of interactions encountered in crystals but also discovery of interactions which elude existing definitions. Estimating interaction energies based on quantum crystallography tools also falls within this category. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
| Introduction | ||
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2:45pm - 2:50pm
ID: 1742 / MS-12: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1021 / MS-12: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Transferability, Electron density, Polarization, Polarizability, Protein-ligand complexes Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes. Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France External Resource:
 3:20pm - 3:50pm
ID: 1259 / MS-12: 3 Theory, computation, modelling, data, standards Invited lecture to session MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Single molecule magnets, electron density, polarized neutron diffraction, synchrotron, multipole model Using advanced X-ray and neutron diffraction techniques in single molecule magnets research 1Department of Chemistry, Aarhus University, Aarhus C, Denmark; 2LLB, CEA, CE de Saclay, Gif sur Yvette, 91191, France External Resource:
3:50pm - 4:10pm
ID: 493 / MS-12: 4 Chemical crystallography, crystal structures Oral/poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: charge density, high pressure, variable temperature, transferrable multipoles, two-electron multicentric bonding Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure 1Rudjer Bošković Institute, Zagreb, Croatia; 2Jagiellonian University, Krakow, Poland; 3Novosibirsk State University, Novosibirsk, Russian Federation; 4Universite de Lorraine, Nancy, France External Resource:
4:10pm - 4:30pm
ID: 763 / MS-12: 5 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Quantum crystallography challenges and newest accomplishments Keywords: Non-covalent interactions, NCI method, ELMO-libraries, biological macromolecules, quantum crystallography NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules 1CNRS & University of Lorraine, Laboratory of Theoretical Physics and Chemistry, UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France; 2CNRS & Sorbonne University, Laboratory of Theoretical Chemistry, UMR CNRS 7616, 4 Place Jussieu, 75005 Paris, France External Resource:
4:30pm - 4:50pm
ID: 410 / MS-12: 6 Bursary application Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Quantum crystallographic studies on intra/inter-molecular interactions, Disordered materials: spectroscopic and scattering techniques Keywords: Organic eutectic, microstructure, domain boundaries, hetero-molecular interactions Organic eutectics: characterization, microstructural evolution, and properties. 1Solid State & Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India; 2Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru 560064, India; 3Molecular Biophysics Unit, Indian Institute of Science, Bengaluru 560012, India. Bibliography
1. T. Pramanik, M. S. Pavan and T. N. Guru Row, Faraday Discussions, 203, 2017, 371-388. "Do halogen bonds dictate the packing preferences in solid solutions?" External Resource:
4:50pm - 5:10pm
ID: 263 / MS-12: 7 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering Keywords: metal-organic frameworks (MOFs), intermolecular interactions, non-covalent interactions, adsorption, materials design Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective 1Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; 2Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany External Resource:
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