Quantitative structure-activity and structureproperty relationship (QSAR/QSPR) studies are
unquestionably of great importance in modern chemistry and biochemistry. The concept of …

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 …

I. An Overview of Different Approaches to Studying Chemistry in Solution This paper is a
report on the state of the art and on the perspectives of the theoretical treatments of solvent …

Conclusions The ring opening of thiirane is predicted to follow a conrotatory mechanism with
an activation barrier of 51.3±4.0 kcal mol'1 with the ZPVE correction, the top of the barrier …

We present a simple computational method for the evaluation of solute‐solvent dispersion
energy contributions in dilute isotropic solutions, supplementing the method with an analysis …

The study of molecular systems in a condensed phase with quantum-mechanical tools
introduces problems not present in analogous studies on isolated molecules. Some of these …

Algorithms for a finer description of cavities in continuous media and for a more efficient
selection of sampling points on the cavity surface are described. Applications to the …

Two new continuum solvation models have been presented recently, and in this paper they
are explained and reviewed in detail with further examples. Solvation Model 2 (AM1-SM2) is …

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

The electrostatic effect of the solvent on the reaction of cyclopentadiene with methyl acrylate
has been studied with the help of a Self-Consistent Reaction Field model by means of ab …