High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.

Neugebauer, Hagen; Bädorf, Benedikt; Ehlert, Sebastian; Hansen, Andreas; Grimme, Stefan

Neugebauer, Hagen; Bädorf, Benedikt; Ehlert, Sebastian; Hansen, Andreas; Grimme, Stefan.

Afiliação

Neugebauer H; Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.
Bädorf B; Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.
Ehlert S; Microsoft Research AI4Science, Schiphol, Netherlands.
Hansen A; Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.
Grimme S; Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.

J Comput Chem ; 44(27): 2120-2129, 2023 Oct 15.

Article em En | MEDLINE | ID: mdl-37401535

Palavras-chave

GFN-xTB; semiempirical methods; spin state-splitting; tight-binding; transition metal complexes

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Qualitative_research / Screening_studies Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Alemanha

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