Spin-inversion mechanisms in O<sub>2</sub> binding to a model heme compound: A perspective from nonadiabatic wave packet calculations.

Saito, Kohei; Watabe, Yuya; Miyazaki, Takaaki; Takayanagi, Toshiyuki; Hasegawa, Jun-Ya

Spin-inversion mechanisms in O₂ binding to a model heme compound: A perspective from nonadiabatic wave packet calculations.

Saito, Kohei; Watabe, Yuya; Miyazaki, Takaaki; Takayanagi, Toshiyuki; Hasegawa, Jun-Ya.

Afiliação

Saito K; Department of Chemistry, Saitama University, Saitama City, Saitama, Japan.
Watabe Y; Department of Chemistry, Saitama University, Saitama City, Saitama, Japan.
Miyazaki T; Department of Chemistry, Saitama University, Saitama City, Saitama, Japan.
Takayanagi T; Department of Chemistry, Saitama University, Saitama City, Saitama, Japan.
Hasegawa JY; Institute for Catalysis, Hokkaido University, Sapporo, Hokkaido, Japan.

J Comput Chem ; 41(29): 2527-2537, 2020 11.

Article em En | MEDLINE | ID: mdl-32841410

Assuntos

Heme/química; Ferro/química; Oxigênio/química; Teoria da Densidade Funcional; Imidazóis/química; Modelos Moleculares; Conformação Molecular

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Oxigênio / Heme / Ferro Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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