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Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.
Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R.
Afiliação
  • Xu Z; Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, Pennsylvania 15213, USA.
  • Joshi YV; Exxon-Mobil Research and Engineering, 1545 Route 22 E St. 1, Annandale, New Jersey 08801, USA.
  • Raman S; Exxon-Mobil Research and Engineering, 1545 Route 22 E St. 1, Annandale, New Jersey 08801, USA.
  • Kitchin JR; Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, Pennsylvania 15213, USA.
J Chem Phys ; 142(14): 144701, 2015 Apr 14.
Article em En | MEDLINE | ID: mdl-25877590
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article