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

Title: Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [2]; ORCiD logo [2];  [1];  [3]
  1. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA
  2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
  3. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA, Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1435002
Grant/Contract Number:
DEAC0205CH11231; DESC0012575
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 16; Related Information: CHORUS Timestamp: 2018-04-30 15:36:21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, and Wu, Xifan. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. United States: N. p., 2018. Web. doi:10.1063/1.5023611.
Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, & Wu, Xifan. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. United States. doi:10.1063/1.5023611.
Zheng, Lixin, Chen, Mohan, Sun, Zhaoru, Ko, Hsin-Yu, Santra, Biswajit, Dhuvad, Pratikkumar, and Wu, Xifan. Sat . "Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble". United States. doi:10.1063/1.5023611.
@article{osti_1435002,
title = {Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble},
author = {Zheng, Lixin and Chen, Mohan and Sun, Zhaoru and Ko, Hsin-Yu and Santra, Biswajit and Dhuvad, Pratikkumar and Wu, Xifan},
abstractNote = {},
doi = {10.1063/1.5023611},
journal = {Journal of Chemical Physics},
number = 16,
volume = 148,
place = {United States},
year = {Sat Apr 28 00:00:00 EDT 2018},
month = {Sat Apr 28 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 27, 2019
Publisher's Accepted Manuscript

Save / Share: