1 By following the scheme of the Grid Empowered Molecular Simulator (GEMS) a 2 new O2 + N2 intermolecular potential, built on ab initio calculations and experimental 3 (scattering and second virial coe cient) data, has been coupled with an appropriate 4 intramolecular one. On the resulting potential energy surface detailed rate coe cients 5 for collision induced vibrational energy exchanges hav...

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ab initio calculations for the system H2/Pd(100) we sh...

We calculate the maximal Lyapunov exponent in constant-energy molecular dynamics simulations at the melting transition for finite clusters of 6 to 13 particles (model rare–gas and metallic systems) as well as for bulk rare– gas solid. For clusters, the Lyapunov exponent generally varies linearly with the total energy, but the slope changes sharply at the melting transition. In the bulk system, ...

The dynamics of Cl~P! atoms in a solid Ar matrix is studied, with emphasis on electronic energy relaxation of excited states, and on p-orbital reorientation effects. The method used follows Tully’s approach for nonadiabatic molecular dynamics simulations, which treats the electronic degrees of freedom quantum-mechanically, and the atomic motions classically, allowing for ‘‘hopping’’ of the atom...

The semiclassical initial value representation ~SC-IVR!, which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic ~i.e., multisurface! processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 32...

A simulation algorithm is introduced, which uses a swarm of molecules to explore conformational space. The method uses multiple, different starting conformations and propagates them in time by integration of Newton’s equation of motion. In contrast to conventional molecular dynamics simulation of a set of independent molecules, in this method each molecule of the swarm is in addition subject to...

An ab initio excited state potential energy surface is constructed for describing excited state double proton transfer in the tautomerization reaction of photo-excited 7-azaindole dimers, and the ultrafast dynamics is simulated using the semiclassical ~SC! initial value representation ~IVR!. The potential energy surface, determined in a reduced dimensionality, is obtained at the CIS level of qu...

The adsorption of molecular hydrogen on sulfurand chlorine-covered Pd(100) in a (2×2) geometry is studied by ab initio molecular dynamics simulations. The potential energy surfaces of H2/S(2 × 2)/Pd(100) and H2/Cl(2× 2)/Pd(100) are rather similar. Consequently, also the dependence of the sticking probability on incident kinetic energy, angle of incidence and internal excitations are very close....

e-2-arylmethylen-1- tetralones and e-3-phenylme thylene chromanone-4-ones and their derivatives closely related to flavonoids belong to the plant secondary metabolites most investigated recently.the class of flavonoids is an enormous class of plant secondary metabolites having so different pharmacological effects as inhibition of nitric oxide synthasecancer preventive effect or potential impact...