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

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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

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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

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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

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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

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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

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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.

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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

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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

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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

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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

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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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