On fluid-solid direct coexistence simulations: The pseudo-hard sphere model

Free energy calculations for molecular solids using GROMACS

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

Simulations: The dark side

(2013) D. Frenkel   European Physical Journal Plus

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules

(2012) J. Jover 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

The phase diagram of water from quantum simulations

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

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

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

Communication: A simple method for simulation of freezing transitions

(2011) G. Orkoulas 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

A Monte Carlo study of the freezing transition of hard spheres

(2011) Michael Nayhouse et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures

(2010) T. Zykova-Timan et al.   JOURNAL OF CHEMICAL PHYSICS

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo 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

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

Determination of the melting point of hard spheres from direct coexistence simulation methods

(2008) Eva 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

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

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

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

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

(2008) Richard Handel et al.   PHYSICAL REVIEW LETTERS

Quantum Effects Strongly Influence the Surface Premelting of Ice

(2007) Francesco Paesani et al.   Journal of Physical Chemistry C