Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.

Kocman, Mikulás; Jurecka, Petr; Dubecký, Matús; Otyepka, Michal; Cho, Yeonchoo; Kim, Kwang S

Kocman, Mikulás; Jurecka, Petr; Dubecký, Matús; Otyepka, Michal; Cho, Yeonchoo; Kim, Kwang S.

Afiliação

Kocman M; Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University, 17. listopadu 12, 77146 Olomouc, Czech Republic. petr.jurecka@upol.cz.

Phys Chem Chem Phys ; 17(9): 6423-32, 2015 Mar 07.

Article em En | MEDLINE | ID: mdl-25655486

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2015 Tipo de documento: Article País de afiliação: República Tcheca

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