The integral equation formalism based reference interaction site model (RISM) molecular
solvation theory is applied to pure liquid acetonitrile and water–acetonitrile binary mixtures …

The liquid states of three aliphatic esters, viz. methyl-, ethyl-, and n-butyl-acetate are
modeled using the three-dimensional reference interaction site model with the Kovalenko …

A new hybrid discrete-continuum approach named the cluster-continuum static
approximation (CCSA) has been proposed for acetonitrile solvent. The continuum part uses …

Free energy calculation of small molecules or ion species in aqueous solvent is one of the
most important problems in electrochemistry study. Although there are many previous …

The embedded cluster reference interaction site model (EC-RISM) is applied to the
prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution …

Extended reference interaction site model (RISM) theoretical calculations and molecular
dynamics simulation have been carried out for dilute aqueous solution of acetonitrile …

Absolute single-ion solvation free energy is a very useful property for understanding solution
phase chemistry. The real solvation free energy of an ion depends on its interaction with the …

The solvation free energy of polar and nonpolar molecules in water is examined using the
statistical mechanical integral equation theory which was recently introduced by Beglov and …

With the charmm22 (Chemistry at Harvard Macromolecular Mechanics) all-atom nonbonded
potential parameters for alanine dipeptide solute and the transferable intermolecular …

The performance of the 3D-reference interaction site model (3D-RISM) with the Kovalenko-
Hirata (KH) closure is benchmarked for liquid alkanes. The liquids are modelled using the …