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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, 12:59:15am CET

Session Overview

Session

MS-12: Quantum crystallographic studies on intra/inter-molecular interactions

Time:

Sunday, 15/Aug/2021:

2:45pm - 5:10pm

Session Chair: Anna Maria Makal
Session Chair: Chérif F. Matta

Location: Club H

100 1st floor

Invited: Jacob Overgaard (Denmark), Benoit Guillot (France)

Session Abstract

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.
We invite contributions concerning classification of intra- and intermolecular interactions in crystals, elucidation of interaction energies, and also case studies where the intra- and intermolecular interactions could be related to the macroscopic (mechanical, luminescent a.s.o.) properties of investigated crystals.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.

Introduction

Presentations

2:45pm - 2:50pm

Introduction to session

Anna Maria Makal, Chérif F. Matta

2:50pm - 3:20pm

Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes.

Theo Leduc, Christian Jelsch, Benoit Guillot

Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France

External Resource:

3:20pm - 3:50pm

Using advanced X-ray and neutron diffraction techniques in single molecule magnets research

Jacob Overgaard¹, Emil Damgaard-Møller¹, Lennard Krause¹, Iurii Kibalin², Emil Andreasen Klahn¹

¹Department of Chemistry, Aarhus University, Aarhus C, Denmark; ²LLB, CEA, CE de Saclay, Gif sur Yvette, 91191, France

External Resource:

3:50pm - 4:10pm

Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure

Krešimir Molčanov¹, Valentina Milašinović¹, Anna Krawczuk², Nikita Bogdanov³, Boris Zahkarov³, Elena Boldyreva³, Christian Jelsch⁴

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

NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

Erna Katharina Wieduwilt¹, Rubén Laplaza², Giovanni Macetti¹, David Arias-Olivares², Francesca Peccati², Julia Contreras-García², Alessandro Genoni¹

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

Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik¹, Ashish Anand¹, Janaky Sunil², Anjana Joseph², Chandrabhas Narayana², Somnath Dutta³, Tayur N. Guru Row¹

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.

External Resource:

4:50pm - 5:10pm

Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective

Michelle Ernst^1,2, Ganna Gryn'ova^1,2

¹Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; ²Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany

External Resource: