Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited

The phase diagram of ice: A quasi-harmonic study based on a flexible water model

(2013) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Free energy calculations for molecular solids using GROMACS

(2013) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

(2012) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Anisotropy in the crystal growth of hexagonal ice, Ih

(2012) Dmitri Rozmanov et al.   JOURNAL OF CHEMICAL PHYSICS

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Ice Ih–Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions

(2012) Ruslan L. Davidchack et al.   Journal of Chemical Theory and Computation

The phase diagram of water from quantum simulations

(2012) Carl McBride et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isoconfigurational molecular dynamics study of the kinetics of ice crystal growth

(2012) Dmitri Rozmanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

(2011) Jamshed Anwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations

(2011) Volker C. Weiss et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal growth investigations of ice/water interfaces from molecular dynamics simulations: Profile functions and average properties

(2011) M. S. Gulam Razul et al.   JOURNAL OF CHEMICAL PHYSICS

Free energy calculations for a flexible water model

(2011) Scott Habershon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Phase Diagram of Water under an Applied Electric Field

(2011) J. L. Aragones et al.   PHYSICAL REVIEW LETTERS

Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model

(2010) D. Gonzalez Salgado et al.   JOURNAL OF CHEMICAL PHYSICS

Proton disorder and the dielectric constant of type II clathrate hydrates

(2010) Steven W. Rick et al.   JOURNAL OF CHEMICAL PHYSICS

The shear viscosity of rigid water models

(2010) Miguel Angel González et al.   JOURNAL OF CHEMICAL PHYSICS

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry

(2010) Eva G. Noya et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Constant of Ices and Water: A Lesson about Water Interactions

(2010) J. L. Aragones et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dielectric Constant of Ice Ih and Ice V: A Computer Simulation Study

(2010) Luis G. MacDowell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005

(2009) Carl McBride 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

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS

Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins

(2008) E. G. Noya et al.   JOURNAL OF CHEMICAL PHYSICS

The thickness of a liquid layer on the free surface of ice as obtained from computer simulation

(2008) M. M. Conde et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Triple points and coexistence properties of the dense phases of water calculated using computer simulation

(2008) Jose L. F. Abascal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface

(2008) Richard Handel et al.   PHYSICAL REVIEW LETTERS

Melting of ice under pressure

(2008) E. Schwegler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA