A simple model for calculating atomic charges in moleculesWe propose
a new atomic-charge analysis, termed adjusted charge partitioning (ACP) scheme
A simple COSMO-based method for calculation of hydration energies of neutral moleculesA simple, non-iterative method to estimate hydration free energies of neutral molecules, ESE
Iterative Atomic Charge Partitioning of Valence Electron Density. The method uses
a Slater-type weighting factor cAr2n–2exp(–αAr), where α
A is
a fixed parameter and c
A Fast non-iterative calculation of solvation energies for water and non-aqueous solvents free energies. Apart from
a COSMO-like electrostatic term, the model takes into account non
Fast and accurate calculation of hydration energies of molecules and ions accurate results, with
a mean absolute error for neutral molecules below 1 kcal mol-1 and for ions about 3
Hetero-association of aromatic molecules in aqueous solution. The review has shown that there are some gaps in our understanding of heteroassociation, which provides
a