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

Journal Article · · Journal of Chemical Theory and Computation
 [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
+ Show Author Affiliations

Not Available

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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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
electronic structure theory