Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods.

Bursch, Markus; Neugebauer, Hagen; Grimme, Stefan

Bursch, Markus; Neugebauer, Hagen; Grimme, Stefan.

Afiliação

Bursch M; Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.
Neugebauer H; Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.
Grimme S; Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.

Angew Chem Int Ed Engl ; 58(32): 11078-11087, 2019 Aug 05.

Article em En | MEDLINE | ID: mdl-31141262

Palavras-chave

GFN-xTB; geometry optimization; semi-empirical methods; tight-binding methods; transition metals

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Angew Chem Int Ed Engl Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Alemanha

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