Conference Agenda

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. Zarić^3,4

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 d_x2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs

Yuji Takiguchi, Takashiro Akitsu

Tokyo University of Science, Shinjuku-ku, Japan

EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES

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 Asahi^1,2, 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 Kandasamy^1,2,3

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