Structure and dynamics of water plastic crystals from computer simulations

Possibility of realizing superionic ice VII in external electric fields of planetary bodies

(2020) Zdenek Futera et al.   Science Advances

Structure and phase behavior of high-density ice from molecular-dynamics simulations with the ReaxFF potential

(2020) Yuji Adachi et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective

(2019) Ioannis Skarmoutsos et al.   JOURNAL OF CHEMICAL PHYSICS

Translational and Rotational Diffusion in Liquid Water at Very High Pressure: A Simulation Study

(2019) Pascale Friant-Michel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton dynamics and the phase diagram of dense water ice

(2018) J.-A. Hernandez et al.   JOURNAL OF CHEMICAL PHYSICS

Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

(2018) Takuma Yagasaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions

(2018) Viktor Rozsa et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rotational and translational dynamics of the SPC/E water model

(2018) Nadège Meyer et al.   JOURNAL OF MOLECULAR LIQUIDS

Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations

(2017) Philip C. Myint et al.   JOURNAL OF CHEMICAL PHYSICS

Phase Diagram of TIP4P/2005 Water at High Pressure

(2017) Masanori Hirata et al.   LANGMUIR

Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

(2016) Miguel A. Caro et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical Crossover in Hot Dense Water: The Hydrogen Bond Role

(2016) Umbertoluca Ranieri et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structure of liquid water beyond the first hydration shell

(2016) Andrés Henao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A continuous mixture of two different dimers in liquid water

(2014) L. C. Pardo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Tod A. Pascal et al.   JOURNAL OF CHEMICAL PHYSICS

Translational and Rotational Diffusion in Water in the Gigapascal Range

(2013) L. E. Bove et al.   PHYSICAL REVIEW LETTERS

Lattice- and network-structure in plastic ice

(2011) Kazuhiro Himoto et al.   PHYSICAL CHEMISTRY 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

Plastic crystal phases of simple water models

(2009) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Reinterpretation of the Liquid Water Quasi-Elastic Neutron Scattering Spectra Based on a Nondiffusive Jump Reorientation Mechanism

(2009) Damien Laage   JOURNAL OF PHYSICAL CHEMISTRY B

A plastic phase of water from computer simulation

(2008) Yoshio Takii et al.   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase

(2008) J. L. Aragones et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS