Conspectus For the traditional model of gas-phase X–+ CH3Y SN2 reactions, C3v ion-
dipole pre-and postreaction complexes X–---CH3Y and XCH3---Y–, separated by a central …

We review the recent advances in the investigation of the dynamics of ion–molecule
reactions. During the past decade, the combination of single-collision experiments in …

In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …

Stereo-specific reaction mechanisms play a fundamental role in chemistry. The back-side
attack inversion and front-side attack retention pathways of the bimolecular nucleophilic …

In addition to the nucleophile and solvent, the leaving group has a significant influence on
SN2 nucleophilic substitution reactions. Its role is frequently discussed with respect to …

The construction of high-dimensional global potential energy surfaces (PESs) from ab initio
data has been a major challenge for decades. Advances in computer hardware, electronic …

A comparison of atomistic dynamics between microsolvated and unsolvated reactions can
expose the precise role of solvent molecules and thus provide deep insight into how …

The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …

A range of ion–molecule reactions have been studied in the last years using the crossed-
beam ion imaging technique, from charge transfer and proton transfer to nucleophilic …

The competition between bimolecular nucleophilic substitution and base-induced
elimination is of fundamental importance for the synthesis of pure samples in organic …