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Poster - 21 Quantum: Quantum crystallography
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Presentations | |
ID: 1948
/ Poster - 21 Quantum: 1
Poster session abstracts Poster Poster session abstracts ID: 448
/ Poster - 21 Quantum: 2
Theory, computation, modelling, data, standards Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: water molecule, bond angle, bond length, CSD, ab initio calculations 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
ID: 1384
/ Poster - 21 Quantum: 3
Chemical crystallography, crystal structures Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Schiff base; metal complex; electron density; coordination bond; DFT 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
ID: 468
/ Poster - 21 Quantum: 4
Bursary application Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Cambridge Structural Database, ab initio calculations, hydrogen bonds, transition metal complex EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES Faculty of Chemistry, University of Belgrade, Belgrade, Serbia Bibliography
1. I. S. Veljković, D. S. Kretić, D. Ž. Veljković, Geometrical and energetic characteristics of Se…Se interactions in crystal structures of organoselenium molecules, CrystEngComm, 2021. 2. D. S. Kretić, J. I. Radovanović, D. Ž. Veljković, Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds, Phys. Chem. Chem. Phys, 2021. 3. D. S. Kretić, I. S. Veljković, D. Ž. Veljković, Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds, 4th International Symposium on Halogen Bonding, 2020. 4. D.Ž. Veljković , A. Đurđević , D. Kretić , S. D. Zarić, Evidence of strong metal-hydrogen interactions in crystal structures of transition metal complexes, XXV Conference of the Serbian Crystallographic Society, 2018. External Resource: https://www.xray.cz/iucrp/P_328
ID: 1385
/ Poster - 21 Quantum: 5
Chemical crystallography, crystal structures Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: organic crystal; phase transition; intermolecular interaction energy; lattice energy; temperature dependence 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
ID: 1147
/ Poster - 21 Quantum: 6
All topics Oral/poster MS: Quantum crystallography research, Quantum crystallography challenges and newest accomplishments Keywords: Non-Spherical, Refinement, Software Development, HAR 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
ID: 1075
/ Poster - 21 Quantum: 7
All topics Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: active pharmaceutical ingredients, charge density, lattice energy, ligand-receptor binding 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 ID: 542
/ Poster - 21 Quantum: 8
Bursary application Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Hirshfeld surface; DNA-interaction; lipophilicity; antitumor activity 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 Bibliography
[1] Serment-Guerrero, J., et al. (2011). Toxicology In Vitro, 25(7), 1376-1384. [2] Gandin, V., et al. (2017). Scientific Reports, 7(1), 13936. [3] Alvarez, N., et al. (2014). Inorganica Chimica Acta, 466, 559-564. [4] Alvarez, N., et al. (2020). Journal of Inorganic Biochemistry, 203, 110930. External Resource: https://www.xray.cz/iucrp/P_334
ID: 402
/ Poster - 21 Quantum: 9
All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Polymorphism and structural transformation of organic crystals from synthesis to characterization, Quantum crystallographic studies on intra/inter-molecular interactions, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: electronic charge density; drug-drug cocrystals; multipolar refinement; atom in molecules; topology 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
ID: 1595
/ Poster - 21 Quantum: 10
Chemical crystallography, crystal structures Poster MS: Stimuli-responsive crystalline compounds, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering Keywords: quantum crystallography; crystal engineering; chromic materials; violuric acid 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
ID: 1630
/ Poster - 21 Quantum: 11
Poster sessions Poster Posters only: Quantum crystallography, Structural bioinformatics Keywords: Intermolecular interactions, QM/MM-based charge density analysis, Non-covalent interactions 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
ID: 1473
/ Poster - 21 Quantum: 12
Poster sessions Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Single Molecule Magnets, Charge Density, X-ray Diffraction, Transition Metal Bonds, Transition Metal Clusters 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
ID: 1584
/ Poster - 21 Quantum: 13
Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science Keywords: Polarization, Proton Tautomerism, Molecular Ferroelectrics, Electron density, Quantum crystallography 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
ID: 1725
/ Poster - 21 Quantum: 14
Poster sessions Poster Posters only: Quantum crystallography Keywords: Hirshfeld-Atom-Refinement, in-situ crystallization 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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