Using DFTB to Model Photocatalytic Anatase-Rutile TiO<sub>2</sub> Nanocrystalline Interfaces and Their Band Alignment.

Gupta, Verena Kristin; Aradi, Bálint; Kweon, Kyoung; Keilbart, Nathan; Goldman, Nir; Frauenheim, Thomas; Kullgren, Jolla

Using DFTB to Model Photocatalytic Anatase-Rutile TiO₂ Nanocrystalline Interfaces and Their Band Alignment.

Gupta, Verena Kristin; Aradi, Bálint; Kweon, Kyoung; Keilbart, Nathan; Goldman, Nir; Frauenheim, Thomas; Kullgren, Jolla.

Afiliação

Gupta VK; Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany.
Aradi B; Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany.
Kweon K; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
Keilbart N; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
Goldman N; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
Frauenheim T; Department of Chemical Engineering, University of California, Davis, California 95616, United States.
Kullgren J; Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany.

J Chem Theory Comput ; 17(8): 5239-5247, 2021 Aug 10.

Article em En | MEDLINE | ID: mdl-34231365

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos

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