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

Authors:
 [1];  [2];  [3];  [3];  [4]; ORCiD logo [5]; ORCiD logo [6]
  1. 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
  2. Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76344 Karlsruhe, Germany
  3. Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, United States
  4. Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, 1348 Louvain-la-Neuve, Belgium
  5. William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P. O. Box 999, Richland, Washington 99352, United States
  6. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1371788
Alternate Identifier(s):
OSTI ID: 1390409; OSTI ID: 1508246; OSTI ID: 1508249
Report Number(s):
PNNL-SA-125647
Journal ID: ISSN 1549-9618
Grant/Contract Number:  
AC06-76RL01830; SC0012432; AC05-76RL01830
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electronic structure theory

Citation Formats

Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A., van Setten, Michiel J., Kowalski, Karol, and Zwijnenburg, Martijn A. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. United States: N. p., 2017. Web. doi:10.1021/acs.jctc.7b00538.
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. United States. doi:10.1021/acs.jctc.7b00538.
Berardo, Enrico, Kaplan, Ferdinand, Bhaskaran-Nair, Kiran, Shelton, William A., van Setten, Michiel J., Kowalski, Karol, and Zwijnenburg, Martijn A. Mon . "Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations". United States. doi:10.1021/acs.jctc.7b00538.
@article{osti_1371788,
title = {Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations},
author = {Berardo, Enrico and Kaplan, Ferdinand and Bhaskaran-Nair, Kiran and Shelton, William A. and van Setten, Michiel J. and Kowalski, Karol and Zwijnenburg, Martijn A.},
abstractNote = {},
doi = {10.1021/acs.jctc.7b00538},
journal = {Journal of Chemical Theory and Computation},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.jctc.7b00538

Citation Metrics:
Cited by: 3 works
Citation information provided by
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