Molecular dispersion energy parameters for alkali and halide ions in aqueous solution

A set of molecular models for alkali and halide ions in aqueous solution

(2012) Stephan Deublein et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

(2012) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

ms2: A molecular simulation tool for thermodynamic properties

(2011) Stephan Deublein et al.   COMPUTER PHYSICS COMMUNICATIONS

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

(2011) Gabriela Guevara-Carrion et al.   JOURNAL OF CHEMICAL PHYSICS

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

(2011) Moon Bae Gee et al.   Journal of Chemical Theory and Computation

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

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

Kirkwood–Buff derived force field for alkali chlorides in simple point charge water

(2010) Benjamin Klasczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic force field optimization based on single-ion and ion-pair solvation properties

(2010) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B