The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …

We have implemented an efficient version of the polarizable continuum solvation model in
the GAUSSIAN94 package. This version exploits a new definition of surface elements area …

The pairwise descreening approximation provides a rapid computational algorithm for the
evaluation of solute shape effects on electrostatic contributions to solvation energies. In this …

We present an algorithm for incorporating a pairwise descreening approximation into the
calculation of the electrostatic component of the polarization free energy of solvation within …

Atomic charge is one of the simplest and the most intuitive description of charge distribution
in chemical systems. It has great significance in theory and in practical applications. In this …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Almost all the chemical processes, which occur in nature, whether in animal or vegetable
organisms or in non-living surface of the Earth... take place between substances in solution …

We present a new set of geometry-based functional forms for parametrizing effective
Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii …

This chapter reviews the theoretical background for continuum models of solvation, recent
advances in their implementation, and illustrative examples of their use. Continuum models …