Computational Study of the Interactions between Benzene and Crystalline Ice I<sub>h</sub> : Ground and Excited States.

Sharma, Divya; Sameera, W M C; Andersson, Stefan; Nyman, Gunnar; Paterson, Martin J

Computational Study of the Interactions between Benzene and Crystalline Ice I_h : Ground and Excited States.

Sharma, Divya; Sameera, W M C; Andersson, Stefan; Nyman, Gunnar; Paterson, Martin J.

Afiliação

Sharma D; Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot Watt University, Edinburgh, EH14 4AS, United Kingdom.
Sameera WM; Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan.
Andersson S; University of Gothenburg, Department of Chemistry and Molecular Biology, Kemigården 4, 412 96, Gothenburg, Sweden.
Nyman G; University of Gothenburg, Department of Chemistry and Molecular Biology, Kemigården 4, 412 96, Gothenburg, Sweden.
Paterson MJ; SINTEF Materials and Chemistry, P.O. Box 4760, 7465, Trondheim, Norway.

Chemphyschem ; 17(24): 4079-4089, 2016 Dec 15.

Article em En | MEDLINE | ID: mdl-27649519

Palavras-chave

bond energy; density functional calculations; electronic structure; molecular modeling; surface chemistry

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2016 Tipo de documento: Article