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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
Publisher's Version of Record
DOI: 10.1063/1.5113811

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