Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies.

Takagi, Nozomi; Nakagaki, Masayuki; Ishimura, Kazuya; Fukuda, Ryoichi; Ehara, Masahiro; Sakaki, Shigeyoshi

Takagi, Nozomi; Nakagaki, Masayuki; Ishimura, Kazuya; Fukuda, Ryoichi; Ehara, Masahiro; Sakaki, Shigeyoshi.

Afiliação

Takagi N; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto, 615-8245, Japan.
Nakagaki M; Fukui Institute for Fundamental Chemistry (FIFC), Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103, Japan.
Ishimura K; Institute for Molecular Science (IMS), Okazaki, 444-8585, Japan.
Fukuda R; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto, 615-8245, Japan.
Ehara M; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto, 615-8245, Japan.
Sakaki S; Institute for Molecular Science (IMS), Okazaki, 444-8585, Japan.

J Comput Chem ; 40(1): 181-190, 2019 Jan 05.

Article em En | MEDLINE | ID: mdl-30378149

Palavras-chave

Ag cluster; Cu cluster; DFT; MRMP2; NO dimerization

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Japão País de publicação: Estados Unidos

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