On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic

(2012) Tod A Pascal et al.   Journal of Physical Chemistry Letters

Entropy of Liquid Water from Ab Initio Molecular Dynamics

(2011) Cui Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural and thermodynamic properties of liquid Na-Li and Ca-Li alloys at high pressure

(2011) A. M. Teweldeberhan et al.   PHYSICAL REVIEW B

Communication: Thermodynamics of water modeled using ab initio simulations

(2010) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

(2010) Tod A. Pascal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isotope effects in liquid water by infrared spectroscopy. III. H2O and D2O spectra from 6000to0cm−1

(2009) Jean-Joseph Max et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Properties of Liquid Water: An Application of a Nonparametric Approach to Computing the Entropy of a Neat Fluid

(2009) Lingle Wang et al.   Journal of Chemical Theory and Computation

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Water adsorption on stepped ZnO surfaces from MD simulation

(2009) David Raymand et al.   SURFACE SCIENCE

Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water

(2008) Ruchi Sharma et al.   MOLECULAR PHYSICS