Empirical Charge Scheme for Transition Metals and Lanthanoids: Development and Applications

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URI: http://hdl.handle.net/10900/83808
Dokumentart: ConferencePaper
Date: 2018-08-14
Language: English
Faculty: 7 Mathematisch-Naturwissenschaftliche Fakultät
Department: Zentrum für Datenverarbeitung
DDC Classifikation: 000 - Computer science, information and general works
004 - Data processing and computer science
Keywords: Hochleistungsrechnen
License: http://tobias-lib.uni-tuebingen.de/doku/lic_mit_pod.php?la=de http://tobias-lib.uni-tuebingen.de/doku/lic_mit_pod.php?la=en
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Parameters for the fluctuating charge model are derived for In(III), La(III), Lu(III) and Bi(III), based on x-ray structural data and DFT single point calculations. A number of density partitioning schemes is tested.

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