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

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

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

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

QM/MM MD Simulations of Iodide Ion (I−) in Aqueous Solution: A Delicate Balance between Ion−Water and Water−Water H-Bond Interactions

(2010) Anan Tongraar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ion Specificity in α-Helical Folding Kinetics

(2010) Yann von Hansen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Salt on the Lower Critical Solution Temperature of Poly (N-Isopropylacrylamide)

(2010) Hongbo Du et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate thermodynamics for short-ranged truncations of Coulomb interactions in site-site molecular models

(2009) Jocelyn M. Rodgers 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

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

(2009) S. Sikander Azam et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

(2009) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example

(2008) Bernhard Eckl et al.   FLUID PHASE EQUILIBRIA

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