Reaction and Molecular Dynamics

Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999)

Editors:

ISBN: 978-3-540-41202-1 (Print) 978-3-642-57051-3 (Online)

Table of contents (25 chapters)

previous Page of 2
  1. Front Matter

    Pages I-XIV

  2. Lectures

    1. No Access

      Book Chapter

      Pages 1-12

      Computational Reaction and Molecular Dynamics: from Simple Systems and Rigorous Methods to Large Systems and Approximate Methods

  3. Lectures

    1. Front Matter

      Pages 13-13

    2. No Access

      Book Chapter

      Pages 15-32

      Fitting Potential Energy Surfaces

    3. No Access

      Book Chapter

      Pages 33-56

      Multivalued Potential Energy Surfaces for Dynamics Studies

    4. No Access

      Book Chapter

      Pages 57-73

      Distributed Approximating Functionals: a Robust, New Approach to Computational Chemistry and Physics

    5. No Access

      Book Chapter

      Pages 74-87

      Time Dependent Quantum Approaches to Chemical Reactivity

    6. No Access

      Book Chapter

      Pages 88-100

      Quantum Reactive Scattering for Three Particle Systems using Hyperspherical Coordinates

    7. No Access

      Book Chapter

      Pages 101-114

      Approximate Time Independent Methods for Polyatomic Reactions

    8. No Access

      Book Chapter

      Pages 115-129

      Quantum-Classical Methods

    9. No Access

      Book Chapter

      Pages 130-149

      Direct Calculation of Reaction Rates

    10. No Access

      Book Chapter

      Pages 150-155

      CAS-SCF and MM-VB Dynamics: Applications to Organic Photochemistry

    11. No Access

      Book Chapter

      Pages 156-167

      Ab-Initio MD Calculations on Dynamics and Reactivity in Confined and Disordered Systems

    12. No Access

      Book Chapter

      Pages 168-181

      Parallel Paradigms for Scientific Computing

    13. No Access

      Book Chapter

      Pages 182-190

      Networking and Hypermedia in Chemistry

  4. Tutorials

    1. Front Matter

      Pages 191-191

    2. No Access

      Book Chapter

      Pages 193-208

      Tutorial on Fitting of Potential Energy Surfaces

    3. No Access

      Book Chapter

      Pages 209-221

      Time-Dependent Techniques

    4. No Access

      Book Chapter

      Pages 222-241

      The exact Computation of Reactive Cross Sections for Atom-Diatom Systems. The Hyperspherical Propagative Approach

    5. No Access

      Book Chapter

      Pages 242-256

      A Quasiclassical Trajectory Study of Atom Diatom Reactions

    6. No Access

      Book Chapter

      Pages 257-270

      Quantum-Classical Methods: a Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer

  5. Contributed papers

    1. Front Matter

      Pages 271-271

    2. No Access

      Book Chapter

      Pages 273-278

      Resonance Characterization for the Ne + H 2 + → NeH+ + H System: Time Delays and Argand Diagrams

    3. No Access

      Book Chapter

      Pages 279-285

      Quasiclassical Trajectory Study of the O(1D) + H2O → 2OH, H + HO2 Reactions

previous Page of 2