| Description |
1 online resource (xiv, 283 pages) : illustrations |
| Physical Medium |
polychrome |
| Description |
text file |
| Bibliography |
Includes bibliographical references and index. |
| 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. |
| 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. |
| Local Note |
eBooks on EBSCOhost EBSCO eBook Subscription Academic Collection - North America |
| Subject |
Chemical reactions -- Data processing.
|
|
Chemical reactions -- Data processing. |
|
Chemical reactions. |
|
Neural networks (Computer science)
|
|
Neural networks (Computer science) |
| Genre/Form |
Electronic books.
|
|
Electronic books.
|
| Added Author |
Raff, Lionel M.
|
| Other Form: |
Print version: Neural networks in chemical reaction dynamics. New York : Oxford University Press, ©2012 9780199765652 (DLC) 2010054098 (OCoLC)699373989 |
| ISBN |
9780199909889 (electronic book) |
|
0199909881 (electronic book) |
|
9780199765652 |
|
0199765650 |
| Standard No. |
9786613624642 |
|
