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: 6th Dec 2022, 12:39:25am CET

Session Overview
Poster - 21 Quantum: Quantum crystallography
Tuesday, 17/Aug/2021:
4:40pm - 5:40pm

Session Chair: Chérif F. Matta
Session Chair: Anna Maria Makal
Session Chair: PIERO MACCHI
Session Chair: Katarzyna N. Jarzembska


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Poster session abstracts

Radomír Kužel

How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study.

Milan R. Milovanović1, Jelena M. Živković1, Dragan B. Ninković1, Ivana M. Stanković2, Snežana D. Zarić3,4

1Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, 11000, Serbia; 2Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia; 3Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, Belgrade, 11000, Serbia; 4Texas A&M University at Qatar, Education City, PO Box 23874, Doha, Qatar

Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Yuji Takiguchi, Takashiro Akitsu

Tokyo University of Science, Shinjuku-ku, Japan


Danijela S. Kretić, Dušan Ž. Veljković, Snežana D. Zarić

Faculty of Chemistry, University of Belgrade, Belgrade, Serbia

Computational analysis of intermolecular interactions in a crystal with structural phase transitions

Daisuke Takagi1, Toru Asahi1,2, Takuya Taniguchi3

1Graduate School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, 513 Waseda-tsurumakicho, Shinjuku-ku, Tokyo, Japan; 3Center for Data Science, Waseda University, 1-6-1 Nishi-waseda, Shinjuku-ku, Tokyo, Japan

The benefit and challenges of non-spherical refinements – NoSpherA2

Florian Kleemiss1, Simon Grabowsky2, Oleg V. Dolomanov3, Horst Puschmann3, Michael Bodensteiner1

1University of Regensburg, Department for Chemistry and Pharmacy, Universitätsstraße 31, 93053 Regensburg, Germany; 2University of Bern, Department of Chemistry, Biochemistry and Pharmacy, Freiestrasse 3, 3012 Bern, Switzerland; 3OlexSys Ltd., Chemistry Department, Durham University, DH1 3LE, United Kingdom

Charge density distribution of API in crystals and ligand-receptor complexes

Alexander A. Korlyukov1, Anna V. Vologzhanina1, Adam I. Stash1, Krzystof Wozniak2

1A. N. Nesmeyanov Institute of Organoelement Compounds, RAS, 28 Vavilova str, 119991 Moscow, Russia; 2Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02089 Warsaw, Poland

Intermolecular interaction analysis from SCXRD and their relationship with observed properties in potential pharmaceuticals

Natalia Alvarez1, Antonio José Costa-Filho2, Javier Ellena3, Gianella Facchin1

1Facultad de Química, Universidad de la República, Montevideo, Uruguay; 2Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, SP, Brazil; 3Instituto de Física de São Carlos, Universidade de São Paulo, SP, Brazil

Three-Dimensional topological analysis of the experimental and theoretical electron density of a 5-Fluorocytosine/Isoniazid cocrystal

Adilson Barros Wanderley1, Juan Carlos Tenorio2, Ihosvany Camps3, Christian W. Lehmann4, Javier Ellena1

1Instituto de Física de São Carlos - USP, C.P. 369, 13560-970, São Carlos, SP, Brazil,; 2Instituto de Química, Universidade Estadual de Campinas - Unicamp, CEP 13083-970, Campinas, SP, Brazil; 3Departamento de Física, ICEx/UNIFAL-MG, Alfenas, MG, 37133-840, Brazil,; 4Max-Planck-Institut für Kohlenforschung, 45470, Mülheim a.d Ruhr, Germany.

Quantum crystallography, spectroscopic methods, and hot stage microscopy in the study of chromic multicomponent materials

Marlena Gryl, Marcin Kozieł, Klaudia Nowakowska, Katarzyna Ostrowska

Jagiellonian University in Kraków, Kraków, Poland

QM/MM-based charge density analysis of protein-ligand complexes: Towards medicinal chemistry and drug design perspective

Saravanan Kandasamy1,2,3

1Faculty of Chemistry, University of Warsaw, Warsaw, Poland; 2Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India; 3Department of Physics, Periyar University, Salem, India

Experimental and theoretical charge density study of two tetranuclear transition metal clusters with single molecule magnet properties

Sofie Stampe Leiszner1, Emil Damgaard-Møller1, Lennard Krause1, Khetpakorn Chakarawet2, Jeffrey R. Long3, Jacob Overgaard1

1Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; 2Department of Chemistry, University California, Berkeley, Berkeley, California 94720, United States; 3Department of Chemistry and Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Understanding the Proton Tautomerism Mechanism in Organic Molecular Ferroelectrics: Insights from Quantum Crystallography

Parthapratim Munshi, Sanjay Dutta, Anil Kumar

Department of Chemistry, School of Natural Science, Shiv Nadar University, Tehsil Dadri, Uttar Pradesh- 201314, India

Charge Density Studies of in-situ Crystallized Liquids with Hirshfeld Atom Refinement, Invariom-Model and Multipole-Model

Michael Peter Patzer

Max-Planck-Institut für Kohlenforschung, Ratingen, Germany

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