Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems

A systematic development of a polarizable potential of water

(2013) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Six-site polarizable model of water based on the classical Drude oscillator

(2013) Wenbo Yu et al.   JOURNAL OF CHEMICAL PHYSICS

How well can polarization models of pairwise nonadditive forces describe liquid water?

(2013) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

(2013) David T. Limmer et al.   JOURNAL OF CHEMICAL PHYSICS

Possible relation of water structural relaxation to water anomalies

(2013) F. Mallamace et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Progress in Modeling of Ion Effects at the Vapor/Water Interface

(2012) Roland R. Netz et al.   Annual Review of Physical Chemistry

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br−

(2012) Michael Trumm et al.   JOURNAL OF CHEMICAL PHYSICS

Density maximum and polarizable models of water

(2012) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamics of supercooled water

(2012) V. Holten et al.   JOURNAL OF CHEMICAL PHYSICS

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

(2012) Florent Réal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

(2012) Volodymyr Babin et al.   Journal of Physical Chemistry Letters

Recent experimental aspects of the structure and dynamics of liquid and supercooled water

(2012) José Teixeira   MOLECULAR PHYSICS

Unraveling quantum mechanical effects in water using isotopic fractionation

(2012) T. E. Markland et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water

(2011) David T. Limmer et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic simulation of ion solvation in water explains surface preference of halides

(2011) C. Caleman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Heat capacity of water: A signature of nuclear quantum effects

(2010) C. Vega et al.   JOURNAL OF CHEMICAL PHYSICS

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

(2010) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long ranged interactions in computer simulations and for quasi-2D systems

(2010) Martial Mazars   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Cooperativity in Ion Hydration

(2010) K. J. Tielrooij et al.   SCIENCE

On the Structure of Water at the Aqueous/Air Interface

(2009) Yubo Fan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors

(2009) J. Noah-Vanhoucke et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations

(2008) Céline Houriez et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

On the Residence Time for Water in a Solute Hydration Shell: Application to Aqueous Halide Solutions

(2008) Damien Laage et al.   JOURNAL OF PHYSICAL CHEMISTRY B