This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …

Foundations and structure of the building blocks of GEMS, the ab initio molecular simulator
designed for implementation on the EGEE computing Grid, are analyzed. The impact of the …

A new global potential energy surface for the N+ N2 exchange reaction has been built from
ab initio data. To overcome the difficulty of carrying out ab initio calculations for a large set of …

Code interoperability and the search for domain‐specific standard data formats represent
critical issues in many areas of computational science. The advent of novel computing …

We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to
the end of performing a dynamics investigation of the C (3P0)+ CH+ (X 1Σ+)→ C2+ (X 4Σg …

Zero total angular momentum exact quantum calculations of the probabilities of the N+ N 2
reaction have been performed on the L3 potential energy surface having a bent transition …

The first full dimensional quantum calculations of the rate coefficient of the N+ N2 reaction
performed on a model potential energy surface evidencing the bent nature of the transition …

An extended comparison of the reactive properties of the N+ N2 exchange reaction
calculated on a non-collinear dominant potential energy surface using both a centrifugal …

Full-dimensional quantum time-dependent calculations of the detailed probabilities of the
N+ N2 reaction have been performed on different potential energy surfaces, initial quantum …