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 …

The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …

This Perspective discusses oriented external-electric-fields (OEEF), and other electric-field
types, as “smart reagents”, which enable in principle control over wide-ranging aspects of …

We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …

Even though it is still an emerging field, the application of a high external electric field (EEF)
as a green and efficient catalyst in synthetic chemistry has recently received significant …

The effective fragment potential (EFP) method is described and its capabilities illustrated
using several applications. The original method, EFP1, was primarily developed to describe …

Alkoxyamines are heat-labile molecules, widely used as an in situ source of nitroxides in
polymer and materials sciences. Here we show that the one-electron oxidation of an …

Computer simulation has drastically changed chemists' perception and understanding of
chemical reactions and interactions in solution. 1 Methods for modeling solute-solvent …

The manuscript studies the enantioselectivity and stereoselectivity of Diels–Alder (DA)
cycloadditions between cyclopentadiene (CPD) and a variety of dienophiles (ranging from …

Solvent effects can significantly influence the structure and reactivity of organic compounds
in solution. 1 This is illustrated by the well-studied SN2 reactions, for which the reaction rates …