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Cited by 435

The DOI matches its Crossref record; 52 of the 52 references it cites were found in a registry or an index.

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

Medders, Gregory R., Babin, Volodymyr, Paesani, Francesco·2014·Journal of Chemical Theory and Computation
DOI 10.1021/ct5004115
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Abstract

The MB-pol full-dimensional water potential introduced in the first two papers of this series [J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is employed here in classical and quantum simulations of liquid water under ambient conditions. Comparisons with the available experimental data for several structural, thermodynamic, and dynamical properties indicate that MB-pol provides a highly accurate description of the liquid phase. Combined with previous analyses of the dimer vibration-rotation tunneling spectrum, second and third virial coefficients, and cluster structures and energies, the present results demonstrate that MB-pol represents a major step toward the long-sought "universal model" capable of describing the properties of water from the gas to the condensed phases.

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Metadata

Authors
Medders, G. R., Babin, V., & Paesani, F.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2014-07-08
Volume
10
Issue
8
Pages
2906-2910
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct5004115
OpenAlex
W2312528888
Cited by
435
References
52
FWCI
12.48
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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