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

Towards the complete understanding of water by a first-principles computational approach

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Solid-solid phase transition in hard ellipsoids

(2009) M. Radu et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of methanol on nanoparticle self-assembly at liquid-liquid interfaces: A molecular dynamics approach

(2009) Mingxiang Luo 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

Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth

(2009) M. R. Walsh et al.   SCIENCE

Molecular thermodynamics of solid-fluid and solid-solid equilibria

(2008) Peter A. Monson   AICHE JOURNAL

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

Estimating errors in free energy calculations from thermodynamic integration using fitted data

(2008) Enrique de Miguel   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

Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture

(2008) Gabriela Guevara-Carrion et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Simulation Model with Explicit Three-Molecule Interactions

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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