skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 18, 2020

Title: Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [2];  [1];  [1]; ORCiD logo [1]
  1. Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA
  2. Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA, Institute of Applied Physics and Computational Mathematics, Fenghao Donglu, Haidian District, Beijing 100094, China
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1570873
Grant/Contract Number:  
SC0004993
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Naserifar, Saber, Oppenheim, Julius J., Yang, Hao, Zhou, Tingting, Zybin, Sergey, Rizk, Mohamed, and Goddard, III, William A. Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. United States: N. p., 2019. Web. doi:10.1063/1.5113811.
Naserifar, Saber, Oppenheim, Julius J., Yang, Hao, Zhou, Tingting, Zybin, Sergey, Rizk, Mohamed, & Goddard, III, William A. Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. United States. doi:10.1063/1.5113811.
Naserifar, Saber, Oppenheim, Julius J., Yang, Hao, Zhou, Tingting, Zybin, Sergey, Rizk, Mohamed, and Goddard, III, William A. Mon . "Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems". United States. doi:10.1063/1.5113811.
@article{osti_1570873,
title = {Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems},
author = {Naserifar, Saber and Oppenheim, Julius J. and Yang, Hao and Zhou, Tingting and Zybin, Sergey and Rizk, Mohamed and Goddard, III, William A.},
abstractNote = {},
doi = {10.1063/1.5113811},
journal = {Journal of Chemical Physics},
number = 15,
volume = 151,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 18, 2020
Publisher's Version of Record

Save / Share:

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

DREIDING: a generic force field for molecular simulations
journal, December 1990

  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

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