ID: 1948
/ Poster - 21 Quantum: 1
Poster session abstracts
Poster
Poster session abstracts
Radomír Kužel
ID: 448
/ Poster - 21 Quantum: 2
Theory, computation, modelling, data, standards
Poster
MS: Quantum crystallographic studies on intra/inter-molecular interactionsPosters 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.
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
ID: 1384
/ Poster - 21 Quantum: 3
Chemical crystallography, crystal structures
Poster
MS: Quantum crystallographic studies on intra/inter-molecular interactionsPosters 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
Yuji Takiguchi, Takashiro Akitsu
Tokyo University of Science, Shinjuku-ku, Japan
ID: 468
/ Poster - 21 Quantum: 4
Bursary application
Poster
MS: Quantum crystallographic studies on intra/inter-molecular interactionsPosters 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
Danijela S. Kretić, Dušan Ž. Veljković, Snežana D. Zarić
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.
ID: 1385
/ Poster - 21 Quantum: 5
Chemical crystallography, crystal structures
Poster
MS: Quantum crystallographic studies on intra/inter-molecular interactionsKeywords: organic crystal; phase transition; intermolecular interaction energy; lattice energy; temperature dependence
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
ID: 1147
/ Poster - 21 Quantum: 6
All topics
Oral/poster
MS: Quantum crystallography research, Quantum crystallography challenges and newest accomplishmentsKeywords: Non-Spherical, Refinement, Software Development, HAR
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
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 engineeringKeywords: active pharmaceutical ingredients, charge density, lattice energy, ligand-receptor binding
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
ID: 542
/ Poster - 21 Quantum: 8
Bursary application
Oral/poster
MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactionsKeywords: Hirshfeld surface; DNA-interaction; lipophilicity; antitumor activity
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
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.
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 engineeringKeywords: 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
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.
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 engineeringKeywords: quantum crystallography; crystal engineering; chromic materials; violuric acid
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
ID: 1630
/ Poster - 21 Quantum: 11
Poster sessions
Poster
Posters only: Quantum crystallography, Structural bioinformaticsKeywords: 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
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
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
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
ID: 1584
/ Poster - 21 Quantum: 13
Physics and fundamental crystallography
Oral/poster
MS: Quantum crystallography in materials scienceKeywords: Polarization, Proton Tautomerism, Molecular Ferroelectrics, Electron density, Quantum crystallography
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
ID: 1725
/ Poster - 21 Quantum: 14
Poster sessions
Poster
Posters only: Quantum crystallographyKeywords: Hirshfeld-Atom-Refinement, in-situ crystallization
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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