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E-raamat: Modern Methods for Multidimensional Dynamics Computations in Chemistry [World Scientific e-raamat]

Edited by (Univ Of Missouri-columbia, Usa)
  • Formaat: 748 pages
  • Ilmumisaeg: 17-Apr-1998
  • Kirjastus: World Scientific Publishing Co Pte Ltd
  • ISBN-13: 9789812812162
  • World Scientific e-raamat
  • Hind: 324,32 €*
  • * hind, mis tagab piiramatu üheaegsete kasutajate arvuga ligipääsu piiramatuks ajaks
  • Formaat: 748 pages
  • Ilmumisaeg: 17-Apr-1998
  • Kirjastus: World Scientific Publishing Co Pte Ltd
  • ISBN-13: 9789812812162
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other novices who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Preface vii Computational Methods for Polyatomic Bimolecular Reactions 1(33) George C. Schatz Marc Ter Horst Toshiyuki Takayanagi Nonadiabatic Dynamics 34(39) John C. Tully Methods for Gas-Surface Scattering 73(28) Bret Jackson Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena 101(42) I. Benjamin Direct Dynamics Simulations of Reactive Systems 143(47) Kim Bolton William L. Hase Gilles H. Peslherbe Mapping Multidimensional Intramolecular Dynamics Using Frequency Analysis 190(11) Jan von Milczewski T. Uzer Quantum Generalized Langevin Equation Approach to Multidimensional Dynamics 201(37) H. Keith McDowell Quantum Molecular Dynamics Simulations of Processes in Large Clusters: Methods and Applications 238(28) R. B. Gerber P. Jungwirth E. Fredj A. Y. Rom Theoretical Investigations of Chemical and Physical Processes Under Matrix Isolation Conditions 266(89) Lionel M. Raff Macromolecular Dynamics 355(29) R. V. Stanton J. L. Miller P.A. Kollman Molecular Dynamics Simulations of Carbohydrate Solvation 384(17) J. W. Brady Computational Simulation and Modeling of Molecular-Based Materials 401(71) Bobby G. Sumpter Robert E. Tuzun Donald W. Noid Molecular Simulation of Detonation 472(57) Betsy M. Rice Monte Carlo Methods in Chemistry: A Tutorial 529(51) J.D.Doll David L. Freeman Monte Carlo Methods for Rate Processes 580(38) Alison J. Marks Testing the Accuracy of Practical Semiclassical Methods: Variational Transition State Theory with Optimized Multidimensional Tunneling 618(95) Thomas C. Allison Donald G. Truhlar A Multidimensional Semiclassical Approach for Treating Tunneling Within Classical Trajectory Simulations 713 Yin Guo Donald L. Thompson