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, 02:20:33am CET
MS-12: Quantum crystallographic studies on intra/inter-molecular interactions
2:45pm - 5:10pm
Session Chair: Anna Maria Makal Session Chair: Chérif F. Matta
100 1st floor
Invited: Jacob Overgaard (Denmark),Benoit Guillot (France)
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.
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
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
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
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
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.
4:50pm - 5:10pm
Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective
Michelle Ernst1,2, Ganna Gryn'ova1,2
1Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; 2Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany