Density functional theory of the CuA -like Cu2 S2 diamond core in Cu 2II(NGuaS)2 Cl2.

Witte, M; Gerstmann, U; Neuba, A; Henkel, G; Schmidt, W G

Witte, M; Gerstmann, U; Neuba, A; Henkel, G; Schmidt, W G.

Afiliação

Witte M; Department of Physics, Lehrstuhl Für Theoretische Materialphysik, Universität Paderborn, Paderborn, 33098, Germany.
Gerstmann U; Department of Physics, Lehrstuhl Für Theoretische Materialphysik, Universität Paderborn, Paderborn, 33098, Germany.
Neuba A; Department of Chemistry, Lehrstuhl Für Anorganische Chemie, Universität Paderborn, Paderborn, 33098, Germany.
Henkel G; Department of Chemistry, Lehrstuhl Für Anorganische Chemie, Universität Paderborn, Paderborn, 33098, Germany.
Schmidt WG; Department of Physics, Lehrstuhl Für Theoretische Materialphysik, Universität Paderborn, Paderborn, 33098, Germany.

J Comput Chem ; 37(11): 1005-18, 2016 Apr 30.

Article em En | MEDLINE | ID: mdl-26804007

Assuntos

Complexos de Coordenação/química; Cobre/química; Teoria Quântica; Estrutura Molecular

Palavras-chave

CuA site; DFT; broken symmetry; dicopper thiolate; super exchange

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Cobre / Complexos de Coordenação Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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