Reaction and Molecular Dynamics

1. Front Matter

   Pages I-XIV

   PDF

2. Lectures

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

      • Antonio Laganà, Antonio Riganelli

      Pages 1-12

3. Lectures

   1. Front Matter

      Pages 13-13

      PDF

   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

      PDF

   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

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.

• Atom
• Chemische Reaktionen
• Computational chemistry
• Computerchemie
• Moleküldynamik
• Potential
• chemical reactions
• mechanics
• molecular dynamics
• quantum chemistry

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

  Antonio Laganà

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

  Antonio Riganelli

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