Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient-Reference-Cited by-同舟云学术

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Published:2013-11-25 Issue:12 Volume:9 Page:5395-5403
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Babin Volodymyr¹,Leforestier Claude²,Paesani Francesco¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States

2. ICG-CTMM CC 15.01, Universite Montpellier II , 34095 Montpellier, Cedex 05, France

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400863t

Reference56 articles.

1. State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions

2. Water Modeled As an Intermediate Element between Carbon and Silicon

3. Simulating water with rigid non-polarizable models: a general perspective

4. Simple intramolecular model potentials for water

5. Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

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