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 …

The phenomenon of roaming in chemical reactions has now become both commonly
observed in experiment and extensively supported by theory and simulations. Roaming …

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 …

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 …

Extensive classical chemical dynamics simulations of gas-phase X–+ CH3Y→ XCH3+ Y–
SN2 nucleophilic substitution reactions are reviewed and discussed and compared with …

Solvents have a profound influence on chemical reactions in solution and have long been
used to control their outcome. Such effects are generally considered to be governed by …

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 …

In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …

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 …