title: Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties.
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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego , La Jolla, California 92093, United States.
authors.forename: Gregory R
authors.initials: GR
authors.lastname: Medders
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego , La Jolla, California 92093, United States.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Babin
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego , La Jolla, California 92093, United States.
authors.forename: Francesco
authors.initials: F
authors.lastname: Paesani