Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter.

Afiliação

Hellström M; Department of Chemistry, The Ångström Laboratory, Uppsala University , P.O. Box 538, SE-751 21 Uppsala, Sweden.
Spångberg D; Department of Chemistry, The Ångström Laboratory, Uppsala University , P.O. Box 538, SE-751 21 Uppsala, Sweden.
Hermansson K; Department of Chemistry, The Ångström Laboratory, Uppsala University , P.O. Box 538, SE-751 21 Uppsala, Sweden.
Broqvist P; Department of Chemistry, The Ångström Laboratory, Uppsala University , P.O. Box 538, SE-751 21 Uppsala, Sweden.

J Chem Theory Comput ; 9(11): 4673-8, 2013 Nov 12.

Article em En | MEDLINE | ID: mdl-26583386

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2013 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2013 Tipo de documento: Article