Model calculations for the prediction of the diradical character of physisorbed molecules: <i>p</i>-benzyne/MgO and <i>p</i>-benzyne/SrO.

Tada, Kohei; Kawakami, Takashi; Hinuma, Yoyo

Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO.

Tada, Kohei; Kawakami, Takashi; Hinuma, Yoyo.

Afiliación

Tada K; Research Institute of Electrochemical Energy (RIECEN), Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan. k-tada@aist.go.jp.
Kawakami T; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan.
Hinuma Y; Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan.

Phys Chem Chem Phys ; 25(43): 29424-29436, 2023 Nov 08.

Article en En | MEDLINE | ID: mdl-37795574

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2023 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2023 Tipo del documento: Article