skip to main content

DOE PAGESDOE PAGES

Title: Semi-empirical refinements of crystal structures using 17 O quadrupolar-coupling tensors

Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA
  2. Department of Chemistry, Washington and Jefferson College, Washington, Pennsylvania 15301, USA
  3. Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802, USA, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Publication Date:
Grant/Contract Number:
AC05-76RL01830
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 146 Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1361764

Holmes, Sean T., Iuliucci, Robbie J., Mueller, Karl T., and Dybowski, Cecil. Semi-empirical refinements of crystal structures using 17 O quadrupolar-coupling tensors. United States: N. p., Web. doi:10.1063/1.4975170.
Holmes, Sean T., Iuliucci, Robbie J., Mueller, Karl T., & Dybowski, Cecil. Semi-empirical refinements of crystal structures using 17 O quadrupolar-coupling tensors. United States. doi:10.1063/1.4975170.
Holmes, Sean T., Iuliucci, Robbie J., Mueller, Karl T., and Dybowski, Cecil. 2017. "Semi-empirical refinements of crystal structures using 17 O quadrupolar-coupling tensors". United States. doi:10.1063/1.4975170.
@article{osti_1361764,
title = {Semi-empirical refinements of crystal structures using 17 O quadrupolar-coupling tensors},
author = {Holmes, Sean T. and Iuliucci, Robbie J. and Mueller, Karl T. and Dybowski, Cecil},
abstractNote = {},
doi = {10.1063/1.4975170},
journal = {Journal of Chemical Physics},
number = 6,
volume = 146,
place = {United States},
year = {2017},
month = {2}
}

Works referenced in this record:

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992