عنوان

Modern methods for multidimensional dynamics computations in chemistry /

9789812812162

9812812164

9789810233426

9810233426

Modern methods for multidimensional dynamics computations in chemistry /

[Book]

editor, Donald L. Thompson.

River Edge, NJ :

World Scientific,

©1998.

1 online resource (vii, 737 pages) :

illustrations

Includes bibliographical references.

Computational methods for polyatomic bimolecular reactions / George C. Schatz, Marc Ter Horst, and Toshiyuki Takayanagi -- Nonadiabatic dynamics / John C. Tally -- Methods for gas-surface scattering / Bret Jackson -- Molecular dynamics methods for studying liquid interfacial phenomena / I. Benjamin -- Direct dynamics simulations of reactive systems / Kim Bolton, William L. Hose, and Gilles H. Peslherbe -- Mapping multidimensional intramolecular dynamics using frequency analysis / Jan von Milczewski and T. Uzer -- Quantum generalized Langevin equation approach to multidimensional dynamics / H. Keith McDowell -- Quantum molecular dynamics simulations of processes in large clusters: methods and applications / R. B. Gerber, P. Jungwirth, E. Fredj, and A. Y. Rom -- Theoretical investigations of chemical and physical processes under matrix isolation conditions / Lionel M. Raff -- Macromolecular dynamics / R. V. Stanton, J. L. Miller, and P. A. Kollman -- Molecular dynamics simulations of carbohydrate solvation / J. W. Brady -- Computational simulation and modeling of molecular-based materials / Bobby G. Sumpter, Robert E. Tuzun, and Donald W. Noid -- Molecular simulation of detonation / Betsy M. Rice -- Monte Carlo methods in chemistry: a tutorial / J. D. Doll and David L. Freeman -- Monte Carlo methods for rate processes / Alison J. Marks -- Testing the accuracy of practical semiclassical methods: variational transition state theory with optimized multidimensional tunneling / Thomas C. Allison and Donald G. Truhlar -- A multidimensional semiclassical approach for treating tunneling within classical trajectory simulations / Yin Guo and Donald L. Thompson.

0

"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."

Modern methods for multidimensional dynamics computations in chemistry.

9810233426

Molecular dynamics-- Data processing.

Dynamique moléculaire-- Informatique.

Molecular dynamics-- Data processing.

SCIENCE-- Chemistry-- Computational & Molecular Modeling.

X500

SCI-- 013070

Thompson, Donald L., (Donald Leo)

20200823231800.0

pn

[Book]

Y