Nonadiabatic dynamics simulations in the long timescale (much longer than 10 ps) are the
next challenge in computational photochemistry. This paper delimits the scope of what we …

We examine methods for dealing with the flow of zero-point energy in classical trajectory
simulations and identify some of the problems associated with their use. Fundamental …

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters
are all written by internationally recognised researchers and, from the outset, the …

The problem associated with the zero-point energy (ZPE) leak in classical trajectory
calculations is well known. Since ZPE is a manifestation of the quantum uncertainty …

A novel non-active model to correct for the leak of zero-point energy in quasi-classical
trajectory calculations is proposed. It consists of eliminating every trajectory that fails to …

A novel scheme is suggested to construct a global potential energy surface by switching
between representations which are optimal for different energy regimes. The idea is …

We utilize classical trajectory calculations to study the reaction dynamics of the dissociative
adsorption of H 2 on the stepped Pt (211) surface. The potential-energy surface has been …

The use of direct dynamics to simulate polyatomic reactive systems is reviewed. In this
computational method, classical trajectories are integrated 'on the fly'using an electronic …

A modified and recalibrated potential energy surface for the gas-phase Cl+ CH 4→ H Cl+
CH 3 reaction is reported and tested. It is completely symmetric with respect to the …

The problem of zero point energy in classical trajectory computations is discussed and
illustrated by an example of dissociation where the zero point energy is used to provide the …