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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:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470566
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 16; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

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_1470566,
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},
issn = {0021-9606},
number = 16,
volume = 148,
place = {United States},
year = {2018},
month = {4}
}