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: 26th Nov 2022, 02:10:13pm CET

Session Overview
MS-88: Quantum crystallography research
Friday, 20/Aug/2021:
2:45pm - 5:10pm

Session Chair: Yu-Sheng Chen
Session Chair: Katarzyna N. Jarzembska
Location: Club B

50 1st floor

Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)


Session Abstract

Large scale facilities including free electron lasers open new opportunities for advances in Quantum Crystallography Research. This is because of a very intense (brilliance) and focused beam and with a time structure that allows the measurement of very small or ultra-dilute samples at different time scales. It is possible to study transient species and fast chemical reactions as well as to perform also biological and geological studies. Additionally, neutron diffraction (spallation sources and reactors) plays a key role in quantum crystallographic research as the nature of neutron beams allow for interactions with the nuclei and the magnetic moment of unpaired electrons in the sample. Neutrons are scattered by all elements along with a deep penetration of the materials. Routinely, synchrotron and neutron facilities are complementary techniques which allow to analysis of the structural details of materials at the atomic scale. Contributions to this MS should go beyond the structural level and cover all quantum crystallography investigations resulting from experiments performed at large scale facilities including free electron lasers.

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2:45pm - 2:50pm

Introduction to session

Yu-Sheng Chen, Katarzyna N. Jarzembska

2:50pm - 3:20pm

Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives

Simon Grabowsky

University of Bern, Bern, Switzerland

3:20pm - 3:50pm

Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays

Sophie Canton

European XFEL, Schenefeld, Germany

3:50pm - 4:10pm

Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds

Piotr Łaski1, Jakub Drapała2, Radosław Kamiński1, Krzysztof Durka2, Katarzyna Natalia Jarzembska1

1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland

4:10pm - 4:30pm

Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate)

Jozef Kozisek

STU Bratislava, Bratislava, Slovak Republic

4:30pm - 4:50pm

Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids

Anna Malgorzata Krawczuk1, Mariusz Mitoraj2

1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland

4:50pm - 5:10pm

Testing various variants of Hirshfeld atom like refinement.

Michał Chodkiewicz, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev, Krzysztof Woźniak

University of Warsaw, Warszawa, Poland

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