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.

doi:10.1021/acs.jctc.7b00538

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

Journal Article · Mon Jun 19 00:00:00 UTC 2017 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.7b00538 · OSTI ID:1371788

Berardo, Enrico ^[1]; Kaplan, Ferdinand ^[2]; Bhaskaran-Nair, Kiran ^[3]; Shelton, William A. ^[3]; van Setten, Michiel J. ^[4];

^[5];

^[6]

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

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Research Organization:: Louisiana State Univ., Baton Rouge, LA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-76RL01830; AC06-76RL01830; SC0012432

OSTI ID:: 1371788

Report Number(s):: PNNL-SA--125647

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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