Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction-Reference-Cited by-同舟云学术

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Published:2015-09-24 Issue:1 Volume:5 Page:
ISSN:2045-2322
Container-title:Scientific Reports
language:en
Short-container-title:Sci Rep

Author:

Willow Soohaeng Yoo,Salim Michael A.,Kim Kwang S.,Hirata So

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

Link

http://www.nature.com/articles/srep14358.pdf

Reference60 articles.

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2. Lei, G. C. & Clementi, E. Molecular-dynamics simulation of liquid water with an ab initio flexible water-water interaction potential. Phys. Rev. A 33, 2679–2693 (1986).

3. Berendsen, H. J. C., Grigera, J. R. & Straatsma, T. P. The missing term in effective pair potentials. J. Phys. Chem. 91, 6269–6271 (1987).

4. Fellers, R. S., Leforestier, C., Braly, L. B., Brown, M. G. & Saykally, R. J. Spectroscopic determination of the water pair potential. Science 284, 945–948 (1999).

5. Ren, P. & Ponder, J. W. Temperature and pressure dependence of the AMOEBA water model. J. Phys. Chem. B 108, 13427–13437 (2004).

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