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

GROMACS molecule & liquid database

(2012) D. van der Spoel et al.   BIOINFORMATICS

Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures

(2012) Tod A. Pascal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model

(2012) Pin-Kuang Lai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

(2010) Shiang-Tai Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

VORO++: A three-dimensional Voronoi cell library in C++

(2009) Chris H. Rycroft   CHAOS

Densities and Viscosities of (N,N-Dimethylformamide + Water) at Atmospheric Pressure from (283.15 to 353.15) K

(2008) J. Manuel Bernal-García et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

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