Reaction and Molecular Dynamics

Computational Reaction and Molecular Dynamics. from Simple Systems and Rigorous Methods to Large Systems and Approximate Methods.- 1. Introduction.- 2. Potential energy surfaces.- 3. Quantum nuclear dynamics.- 4. Approximate Methods.- 5. Quantum Mechanics Molecular Dynamics methods.- 6. Advanced Computing for Chemical Reactivity Calculations.- I. Lectures.- Fitting Potential Energy Surfaces.- Multivalued Potential Energy Surfaces for Dynamics Studies.- Distributed Approximating Functionals: a Robust, New Approach to Computational Chemistry and Physics.- Time Dependent Quantum Approaches to Chemical Reactivity.- Quantum Reactive Scattering for Three Particle Systems using Hyperspherical Coordinates.- Approximate Time Independent Methods for Polyatomic Reactions.- Quantum-Classical Methods.- Direct Calculation of Reaction Rates.- CAS-SCF and MM-VB Dynamics. Applications to Organic Photochemistry.- Ab-Initio MD Calculations on Dynamics and Reactivity in Confined and Disordered Systems.- Parallel Paradigms for Scientific Computing.- Networking and Hypermedia in Chemistry.- II. Tutorials.- Tutorial on Fitting of Potential Energy Surfaces.- Time-Dependent Techniques.- The exact Computation of Reactive Cross Sections for Atom-Diatom Systems. The Hyperspherical Propagative Approach.- A Quasiclassical Trajectory Study of Atom Diatom Reactions.- Quantum-Classical Methods: a Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer.- III. Contributed papers.- Resonance Characterization for the Ne + H+2 ? NeH+ + H System: Time Delays and Argand Diagrams.- Quasiclassical Trajectory Study of the 0(1D) + H2O ? 20H, H + HO2 Reactions.- A Quantum Model Hamiltonian to Study X + YCZ3 ? XY + CZ3 Reactions.- Femtodynamics of Double Proton Transfer in7-azaindole Dimer.- Ab Initio Calculations on the Harpooning Reaction in Ba.FCH3.- Quantum Dynamics of Gas-Phase SN2 Reactions.- A QCT Study of the F + CH4 ? HF + CH3 Reaction Dynamics under Thermal Conditions.