Benchmarking the Fundamental Electronic Properties of small TiO<sub>2</sub> Nanoclusters by GW and Coupled Cluster Theory Calculations.

Berardo, Enrico; Kaplan, Ferdinand; Bhaskaran-Nair, Kiran; Shelton, William A; van Setten, Michiel J; Kowalski, Karol; Zwijnenburg, Martijn A

Benchmarking the Fundamental Electronic Properties of small TiO₂ Nanoclusters by GW and Coupled Cluster Theory Calculations.

Berardo, Enrico; Kaplan, Ferdinand; Bhaskaran-Nair, Kiran; Shelton, William A; van Setten, Michiel J; Kowalski, Karol; Zwijnenburg, Martijn A.

Afiliação

Berardo E; Department of Chemistry, Imperial College London , South Kensington, London SW7 2AZ, United Kingdom.
Kaplan F; Department of Chemistry, University College London , 20 Gordon Street, London WC1H 0AJ, United Kingdom.
Bhaskaran-Nair K; Institute of Nanotechnology, Karlsruhe Institute of Technology , Campus North, D-76344 Karlsruhe, Germany.
Shelton WA; Cain Department of Chemical Engineering, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
van Setten MJ; Cain Department of Chemical Engineering, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
Kowalski K; Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain , 1348 Louvain-la-Neuve, Belgium.
Zwijnenburg MA; William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P. O. Box 999, Richland, Washington 99352, United States.

J Chem Theory Comput ; 13(8): 3814-3828, 2017 Aug 08.

Article em En | MEDLINE | ID: mdl-28628314

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article