The response of the energetic molecular crystal cyclotrimethylene trinitramine (RDX) to the
propagation of planar shock waves normal to (100) has been studied using large-scale …

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 …

Quasiclassical trajectory calculations are a wellestablished tool to simulate the dynamics of
molecular systems. 1 In this approach, the evaluation of the dynamics is performed on a …

Necessary conditions under which a classical description will give the correct quantum
relaxation behavior are analyzed. Assuming a nonequilibrium preparation, it is shown that …

We shall use this introduction to the Faraday Discussion on quantum effects in complex
systems to review the recent progress that has been made in using imaginary time path …

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 …

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

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 …

Molecular dynamics (MD) simulations were used to predict the thermal conductivity of β-
octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (β-HMX) along directions normal to the …