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Title: Perspective: Ab initio force field methods derived from quantum mechanics

Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [1]
  1. Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA
  2. Department of Chemistry, University of Colorado Denver, Denver, Colorado 80217, USA
  3. Argonne Leadership Computing Facility, Argonne, Illinois 60439, USA
Publication Date:
Grant/Contract Number:
AC02-07CH11358
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1423723

Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, and Gordon, Mark S.. Perspective: Ab initio force field methods derived from quantum mechanics. United States: N. p., Web. doi:10.1063/1.5009551.
Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, & Gordon, Mark S.. Perspective: Ab initio force field methods derived from quantum mechanics. United States. doi:10.1063/1.5009551.
Xu, Peng, Guidez, Emilie B., Bertoni, Colleen, and Gordon, Mark S.. 2018. "Perspective: Ab initio force field methods derived from quantum mechanics". United States. doi:10.1063/1.5009551.
@article{osti_1423723,
title = {Perspective: Ab initio force field methods derived from quantum mechanics},
author = {Xu, Peng and Guidez, Emilie B. and Bertoni, Colleen and Gordon, Mark S.},
abstractNote = {},
doi = {10.1063/1.5009551},
journal = {Journal of Chemical Physics},
number = 9,
volume = 148,
place = {United States},
year = {2018},
month = {3}
}

Works referenced in this record:

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040