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: 29th Mar 2024, 10:58:01am CET

 
 
Session Overview
Session
MS-88: Quantum crystallography research
Time:
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.


Introduction
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Presentations
2:45pm - 2:50pm
ID: 1818 / MS-88: 1
Introduction
Oral/poster

Introduction to session

Yu-Sheng Chen, Katarzyna N. Jarzembska



2:50pm - 3:20pm
ID: 790 / MS-88: 2
Physics and fundamental crystallography
Invited lecture to session
MS: Quantum crystallography research
Keywords: synchrotron X-ray diffraction, experimental charge density, quantum crystallography, environmental effects, drug molecules

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

External Resource:
Video Link


3:20pm - 3:50pm
ID: 1565 / MS-88: 3
Physics and fundamental crystallography
Invited lecture to session
MS: Quantum crystallography in materials science, Quantum crystallography research
Keywords: time-resolved XAS and WAXS, large scale facilities

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

Sophie Canton

European XFEL, Schenefeld, Germany

External Resource:
Video Link


3:50pm - 4:10pm
ID: 549 / MS-88: 4
Bursary application
Poster
MS: Quantum crystallography research, Solid state reactions and dynamics
Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc
Keywords: photocrystallography, spectroscopy, coinage-metal complexes, time-resolved studies

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

Bibliography
Szarejko, D., Kaminski, R., Laski, P. & Jarzembska, K. N. Seed-skewness algorithm for X-ray diffraction signal detection in time-resolved synchrotron Laue photocrystallography (2020). J. Synchrotron Rad. 27, 405-413
External Resource:
Video Link


4:10pm - 4:30pm
ID: 1248 / MS-88: 5
All topics
Oral/poster
MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions
Keywords: non-innocent ligand; coordination compound, nickel, quantum crystallography

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

External Resource:
Video Link


4:30pm - 4:50pm
ID: 935 / MS-88: 6
Physics and fundamental crystallography
Oral/poster
MS: Quantum crystallography in materials science, Quantum crystallography research
Keywords: carbonyl interaction, quantum crystallography, NCI index, interaction energy, natural orbitals

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

External Resource:
Video Link


4:50pm - 5:10pm
ID: 960 / MS-88: 7
All topics
Oral/poster
MS: Quantum crystallography research
Keywords: HAR, GAR

Testing various variants of Hirshfeld atom like refinement.

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

University of Warsaw, Warszawa, Poland

External Resource:
Video Link


 
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