Research Catalog

Title

Reaction and molecular dynamics : proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999) / A. Laganà, A. Riganelli (eds.).

Author

European School on Computational Chemistry (1999 : Perugia, Italy)

Publication

Berlin ; New York : Springer, ©2000.

Items in the Library & Off-site

Details

Additional Authors

• Laganà, Antonio.
• Riganelli, A. (Antonio), 1963-

Description

xi, 312 pages : illustrations; 24 cm.

Series Statement

Lecture notes in chemistry, 0342-4901 ; 75

Uniform Title

Lecture notes in chemistry ; 75.

Subject

• Chemical kinetics > Mathematical models > Congresses
• Molecular dynamics > Mathematical models > Congresses
• Chemical kinetics > Mathematical models
• Molecular dynamics > Mathematical models
• Computational chemistry
• Molekulardynamik
• Reaktionsdynamik
• Chemische Reaktion
• Dynamique moléculaire > Modèles mathématiques
• Cinétique chimique > Modèles mathématiques
• Perugia <1999>

Genre/Form

• Conference papers and proceedings.
• Perugia (1999)

Bibliography (note)

• Includes bibliographical references and index.

Contents

Computational reaction and molecular dynamics: from single systems and rigorous methods to large systems and approximate methods / Antonio Laganà and Antonio Riganelli -- Lectures -- Fitting potential energy surfaces / George C. Schatz -- Multivalued potential energy surfaces for dynamics studies / António J.C. Varandas -- Distributed approximating functionals: a robust, new approach to computational chemistry and physics / David k. Hoffman and Donald J. Kouri -- Time dependent quantum approaches to chemical reactivity / Gabriel G. Balint-Kurti -- Quantum reactive scattering for three particle systems using hyperspherical coordinates / Gregory A. Parker, Stefano Crocchianti, and Mark Keil -- Approximate time indenpendent methods for polyatomic reactions / Joel m. Bowman -- Quantum-classical methods / Gert D. Billing -- Direct calculation of reaction rates / Uwe Manthe -- CAS-SCF and MM-VB dynamics: applications to organic photochemistry / Michael A. Robb and Marco Garavelli -- Ab-initio MD calculations on dynamics and reactivity in confined and disordered systems / Aldo Gamba -- Parallel paradigms for scientific computing / Marco Vanneschi -- Networking and hypermedia in chemistry / Osvaldo Gervasi -- Tutorials -- Tutorial on fitting of potential energy surfaces / Guillermo Ochoa de Aspuru and María Luz Hernández -- Time-dependent techniques / Marlies Hankel and Valentina Piermarini -- Exact computation of reactive cross sections for atom-diatom systems. The hyperspherical propagative approach / Alessandro Bolloni, Fermin Huarte-Larrañaga, and Xavier Gimenez -- Quasiclassical trahectory study of atom diatom reactions / Ernesto Garcia -- Quantum-classical methods: a quantum-classical approache to diaton-diatom reactive scattering and VV energy transfer / Cecilia Coletti and Gert D. Billing -- Contributed papers -- Resonance characterization for the Ne + H₂-NeH+ +H system: time delays and argand diagrams / Fermín Huarte-Larrañaga -- Quasiclassical trajectory study of the O(¹D)+H₂O- 2OH, H+HO₂ reactions / Ramon Sayós, Caroline Oliva, and Miguel González -- Quantum model hamiltonian to study X+YCZ₃-XY+CZ₃ reactions / Juliana Palma and David C. Clary -- Femtodynamics of double proton transfer in 7-azaindole dimer / Carmen M. Redondo and David C. Clary -- Ab initio calculations on the harpooning reaction in Ba ... FCH₃ / Hans-Hermann Ritze and Wolfgang Radloff -- Quantum dynamics of gas-phase Sn2 reactions / Stefan Schmatz and David C. Clary -- QCT study of the F + CH₄-HF+CH{209) reaction dynamics under thermal conditions / Miguel González [and others].

ISBN

• 3540412026
• 9783540412021

LCCN

00049695

OCLC

• ocm45122815
• 45122815
• SCSB-1239264

Owning Institutions

Princeton University Library