Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble-Reference-Cited by-同舟云学术

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

Published:2018-04-28 Issue:16 Volume:148 Page:164505
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Zheng Lixin¹^ORCID,Chen Mohan¹,Sun Zhaoru¹,Ko Hsin-Yu²^ORCID,Santra Biswajit²^ORCID,Dhuvad Pratikkumar¹,Wu Xifan¹³

Affiliation:

1. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA

2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA

3. Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, USA

Funder

National Science Foundation

U.S. Department of Energy

American Chemical Society Petroleum Research Fund

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5023611

Reference84 articles.

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4. Assessment of density functional theory to calculate the phase transition pressure of ice

5. Density, structure, and dynamics of water: The effect of van der Waals interactions

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