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Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.

Autor: Chodkiewicz ML; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa, Warszawa 02-089, Poland., Olech B; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa, Warszawa 02-089, Poland., Jha KK; Centre of New Technologies, University of Warsaw, S. Banacha 2c, Warsaw 02-097, Poland., Dominiak PM; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa, Warszawa 02-089, Poland., Woźniak K; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa, Warszawa 02-089, Poland.

Publikováno v: IUCrJ [IUCrJ] 2024 Sep 01; Vol. 11 (Pt 5), pp. 730-736. Date of Electronic Publication: 2024 Sep 01.

Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis.

Autor: Xu Y; Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl., Chodkiewicz ML; Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl., Woińska M; Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl., Trzybiński D; Biological and Chemical Research Centre, University of Warsaw, 101 Żwirki i Wigury Street, 02-089 Warsaw, Poland., Brekalo I; Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička Cesta 54, 10000 Zagreb, Croatia., Topić F; Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal H3A 0B8, Canada., Woźniak K; Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl., Arhangelskis M; Faculty of Chemistry, University of Warsaw, 1 Pasteura Street, 02-093 Warsaw, Poland. kwozniak@chem.uw.edu.pl.

Publikováno v: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2023 Jul 13; Vol. 59 (57), pp. 8799-8802. Date of Electronic Publication: 2023 Jul 13.

Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time-accuracy trade-off.

Autor: Jha KK; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, Warsaw, 02-089, Poland., Kleemiss F; Fakultät für Chemie und Pharmazie, Universität Regensburg, Universitätstrasse 31, Regensburg, Bayern 93053, Germany., Chodkiewicz ML; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, Warsaw, 02-089, Poland., Dominiak PM; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, Warsaw, 02-089, Poland.

Publikováno v: Journal of applied crystallography [J Appl Crystallogr] 2023 Feb 01; Vol. 56 (Pt 1), pp. 116-127. Date of Electronic Publication: 2023 Feb 01 (Print Publication: 2023).

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis.

Autor: Rybicka PM; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland., Kulik M; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland., Chodkiewicz ML; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland., Dominiak PM; Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2022 Aug 22; Vol. 62 (16), pp. 3766-3783. Date of Electronic Publication: 2022 Aug 09.