The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope asrigorously as possible with the complexity of real systems.
The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope asrigorously as possible with the complexity of real systems.
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+ + HSystem: 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.
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+ + HSystem: 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.
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