Session Overview |
Session | |
Poster - 21 Quantum: Quantum crystallography
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Presentations | |
Poster session abstracts How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study. 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 External Resource: https://www.xray.cz/iucrp/P_332
Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs Tokyo University of Science, Shinjuku-ku, Japan External Resource: https://www.xray.cz/iucrp/P_324
EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES Faculty of Chemistry, University of Belgrade, Belgrade, Serbia External Resource: https://www.xray.cz/iucrp/P_328
Computational analysis of intermolecular interactions in a crystal with structural phase transitions 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 External Resource: https://www.xray.cz/iucrp/P_327
The benefit and challenges of non-spherical refinements – NoSpherA2 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 External Resource: https://www.xray.cz/iucrp/P_329
Charge density distribution of API in crystals and ligand-receptor complexes 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 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 External Resource: https://www.xray.cz/iucrp/P_334
Three-Dimensional topological analysis of the experimental and theoretical electron density of a 5-Fluorocytosine/Isoniazid cocrystal 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. External Resource: https://www.xray.cz/iucrp/P_330
Quantum crystallography, spectroscopic methods, and hot stage microscopy in the study of chromic multicomponent materials Jagiellonian University in Kraków, Kraków, Poland External Resource: https://www.xray.cz/iucrp/P_331
QM/MM-based charge density analysis of protein-ligand complexes: Towards medicinal chemistry and drug design perspective 1Faculty of Chemistry, University of Warsaw, Warsaw, Poland; 2Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India; 3Department of Physics, Periyar University, Salem, India External Resource: https://www.xray.cz/iucrp/P_338
Experimental and theoretical charge density study of two tetranuclear transition metal clusters with single molecule magnet properties 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 External Resource: https://www.xray.cz/iucrp/P_325
Understanding the Proton Tautomerism Mechanism in Organic Molecular Ferroelectrics: Insights from Quantum Crystallography Department of Chemistry, School of Natural Science, Shiv Nadar University, Tehsil Dadri, Uttar Pradesh- 201314, India External Resource: https://www.xray.cz/iucrp/P_335
Charge Density Studies of in-situ Crystallized Liquids with Hirshfeld Atom Refinement, Invariom-Model and Multipole-Model Max-Planck-Institut für Kohlenforschung, Ratingen, Germany External Resource: https://www.xray.cz/iucrp/P_336
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