The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and
linearized semiclassical initial value representation (LSC-IVR) methods are compared and …

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 excitation function of the H+ O2 (v= 0)→ OH+ O reaction has been determined from
trajectory calculations using the HO2 DMBE IV potential energy surface. Reactive cross …

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 …

The recently introduced set of the quadratic, two‐electron covalent and ionic valence indices
is used to investigate the bond‐breaking–bond‐forming (bb‐bf) process in an atom …

Quasiclassical techniques constitute a promising route to approximate quantum dynamics
based on classical trajectories starting from a quantum-mechanically correct distribution …

Accurate 3D quantum state‐to‐state reaction probabilities and collision lifetimes for the H+
O2→ OH+ O combustion reaction for total angular momentum J= 0 are reported. The …

In previous work a method, based on an instantaneous normal mode analysis and time
reversal of the momentum of any local normal mode whose energy falls below its quantum …

Rate constants have been determined for the reaction between OH radicals and N atoms at
temperatures down to 103 K and for the reaction between OH and O atoms down to 158 K …

Mixed quantum classical (MQC)-initial value representation (IVR) is a recently introduced
semiclassical framework that allows for selective quantization of the modes of a complex …