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Reaction and Molecular Dynamics

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

  • Conference proceedings
  • © 2000

Overview

Editors:
  1. Antonio Laganà

    1. Dipartimento di Chimica, Università di Perugia, Perugia, Italy

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    You can also search for this editor in PubMed   Google Scholar

  2. Antonio Riganelli

    1. Departamento de Química, Universidade de Coimbra, Coimbra, Portugal

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Lecture Notes in Chemistry (LNC, volume 75)

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Table of contents (25 papers)

  1. Front Matter

    Pages I-XIV
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  3. Lectures

    1. Front Matter

      Pages 13-13
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    2. Fitting Potential Energy Surfaces

      • George C. Schatz
      Pages 15-32

    3. Multivalued Potential Energy Surfaces for Dynamics Studies

      • António J. C. Varandas
      Pages 33-56

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

      • David K. Hoffman, Donald J. Kouri
      Pages 57-73

    5. Time Dependent Quantum Approaches to Chemical Reactivity

      • Gabriel G. Balint-Kurti
      Pages 74-87

    6. Quantum Reactive Scattering for Three Particle Systems using Hyperspherical Coordinates

      • Gregory A. Parker, Stefano Crocchianti, Mark Keil
      Pages 88-100

    7. Approximate Time Independent Methods for Polyatomic Reactions

      • Joel M. Bowman
      Pages 101-114

    8. Quantum-Classical Methods

      • Gert D. Billing
      Pages 115-129

    9. Direct Calculation of Reaction Rates

      • Uwe Manthe
      Pages 130-149

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

      • Michael A. Robb, Marco Garavelli
      Pages 150-155

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

      • Aldo Gamba
      Pages 156-167

    12. Parallel Paradigms for Scientific Computing

      • Marco Vanneschi
      Pages 168-181

    13. Networking and Hypermedia in Chemistry

      • Osvaldo Gervasi
      Pages 182-190

  4. Tutorials

    1. Front Matter

      Pages 191-191
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    2. Tutorial on Fitting of Potential Energy Surfaces

      • Guillermo Ochoa de Aspuru, María Luz Hernández
      Pages 193-208

    3. Time-Dependent Techniques

      • Marlies Hankel, Valentina Piermarini
      Pages 209-221

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

      • Alessandro Bolloni, Fermin Huarte-Larrañaga, Xavier Gimenez
      Pages 222-241

    5. A Quasiclassical Trajectory Study of Atom Diatom Reactions

      • Ernesto Garcia
      Pages 242-256
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Keywords

About this book

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 as rigorously as possible with the complexity of real systems.

Editors and Affiliations

  • Dipartimento di Chimica, Università di Perugia, Perugia, Italy

    Antonio Laganà

  • Departamento de Química, Universidade de Coimbra, Coimbra, Portugal

    Antonio Riganelli

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