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Title Neural networks in chemical reaction dynamics / Lionel M. Raff [and others]
Published New York : Oxford University Press, [2012]
Online access available from:
EBSCO eBook Academic Collection    View Resource Record  


Description 1 online resource (xiv, 283 pages) : illustrations
Contents Cover; Contents; Preface; Acronyms; 1. Fitting Potential-Energy Hypersurfaces; 1.1. Introduction; 1.2. Empirical and Semi-Empirical Potential Surfaces; 1.3. Ab Initio Potential-Energy Surfaces (PESs); 1.4. Other Fitting Methods for Potential-Energy Surfaces; 1.5. Neural Network (NN) Approach; 1.6. Essential Steps in a Molecular Dynamics Simulations; 1.7. Organization of the Monograph; 2. Overview of Some Non-Neural Network Methods for Fitting Ab Initio Potential-Energy Databases; 2.1. Introduction; 2.2. Moving Shepard Interpolation (MSI) Methods; 2.2.1. Required Input Data
Summary This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Chemical reactions -- Data processing.
Neural networks (Computer science)
Form Electronic book
Author Raff, Lionel M.
ISBN 0199909881 (electronic bk.)
9780199909889 (electronic bk.)