Literature DB >> 26583977

Parametrization of the SCC-DFTB Method for Halogens.

Tomáš Kubař1, Zoltán Bodrog2, Michael Gaus1, Christof Köhler2, Bálint Aradi2, Thomas Frauenheim2, Marcus Elstner1.   

Abstract

Parametrization of the approximative DFT method SCC-DFTB for halogen elements is presented. The new parameter set is intended to describe halogenated organic as well as inorganic molecules, and it is compatible with the established parametrization of SCC-DFTB for carbon, hydrogen, oxygen, and nitrogen. The performance of the parameter set is tested on a representative set of molecules and discussed.

Entities:  

Year:  2013        PMID： 26583977     DOI： 10.1021/ct4001922

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


  6 in total

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Journal:  J Chem Theory Comput       Date:  2014-08-27       Impact factor: 6.006

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Journal:  J Phys Chem B       Date:  2014-09-16       Impact factor: 2.991

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Journal:  J Chem Theory Comput       Date:  2014-03-12       Impact factor: 6.006

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Authors:  Fernand Spiegelman; Nathalie Tarrat; Jérôme Cuny; Leo Dontot; Evgeny Posenitskiy; Carles Martí; Aude Simon; Mathias Rapacioli
Journal:  Adv Phys X       Date:  2020-02-18
  6 in total

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