Skip to content

Neural Networks in Chemical Reaction Dynamics
Stock Photo: Cover May Be Different

Neural Networks in Chemical Reaction Dynamics Hardcover - 2012

by Lionel Raff; Ranga Komanduri; Martin Hagan


From the publisher

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 potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES
using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

Details

  • Title Neural Networks in Chemical Reaction Dynamics
  • Author Lionel Raff; Ranga Komanduri; Martin Hagan
  • Binding Hardcover
  • Edition First Edition
  • Pages 312
  • Volumes 1
  • Language ENG
  • Publisher Oxford University Press, USA
  • Date 2012-01-18
  • Illustrated Yes
  • ISBN 9780199765652 / 0199765650
  • Weight 1.25 lbs (0.57 kg)
  • Dimensions 9.3 x 6.2 x 1 in (23.62 x 15.75 x 2.54 cm)
  • Themes
    • Aspects (Academic): Science/Technology Aspects
  • Library of Congress subjects Neural networks (Computer science), Chemical reactions - Data processing
  • Library of Congress Catalog Number 2010054098
  • Dewey Decimal Code 541.390

About the author


Lionel Raff is Regents Professor in the Department of Chemistry at Oklahoma State University. Ranga Komanduri is Professor & A. H. Nelson, Jr. Endowed Chair in Engineering in the School of Mechanical and Aerospace Engineering at Oklahoma State University.
Martin Hagan is Professor in the School of Electrical and Computer Engineering, Oklahoma State University Satish Bukkapatnam is Assistant Professor in the School of Industrial Engineering and Management at Oklahoma State University.
Back to Top

More Copies for Sale

Neural Networks in Chemical Reaction Dynamics
Stock Photo: Cover May Be Different

Neural Networks in Chemical Reaction Dynamics

by Raff, Lionel; Komanduri, Ranga; Hagan, Martin; Bukkapatnam, Satish

  • Used
  • very good
  • Hardcover
Condition
Used - Very Good
Binding
Hardcover
ISBN 13
9780199765652
ISBN 10
0199765650
Quantity Available
1
Seller
Cincinnati, Ohio, United States
Seller rating:
This seller has earned a 5 of 5 Stars rating from Biblio customers.
Item Price
NZ$111.40
NZ$10.12 shipping to USA

Show Details

Description:
Oxford University Press, 2012-01-18. Hardcover. Very Good. Ships M-f. Very good book with light shelf-wear. This is a great reading copy. We protect your purchase with damage-resistant double-layer bubble-wrap packaging where possible. Your purchase helps fund small charities in Ohio, Kentucky, Indiana. *Our delivery standard: order received by 2PM Eastern US time goes out by 4:30 PM M-F.
Item Price
NZ$111.40
NZ$10.12 shipping to USA
Neural Networks in Chemical Reaction Dynamics
Stock Photo: Cover May Be Different

Neural Networks in Chemical Reaction Dynamics

by Lionel Raff Ranga Komanduri Martin Hagan Satish

  • New
  • Hardcover
Condition
New
Binding
Hardcover
ISBN 13
9780199765652
ISBN 10
0199765650
Quantity Available
1
Seller
Ankara, Turkey
Seller rating:
This seller has earned a 5 of 5 Stars rating from Biblio customers.
Item Price
NZ$152.03
NZ$8.45 shipping to USA

Show Details

Description:
Neural Networks in Chemical Reaction Dynamics
Item Price
NZ$152.03
NZ$8.45 shipping to USA
Neural Networks in Chemical Reaction Dynamics
Stock Photo: Cover May Be Different

Neural Networks in Chemical Reaction Dynamics

by Lionel Raff

  • New
  • Hardcover
Condition
New
Binding
Hardcover
ISBN 13
9780199765652
ISBN 10
0199765650
Quantity Available
653
Seller
Uxbridge, Greater London, United Kingdom
Seller rating:
This seller has earned a 5 of 5 Stars rating from Biblio customers.
Item Price
NZ$193.44
NZ$17.02 shipping to USA

Show Details

Description:
Hard Cover. New. New Book; Fast Shipping from UK; Not signed; Not First Edition; The Neural Networks in Chemical Reaction Dynamics.
Item Price
NZ$193.44
NZ$17.02 shipping to USA
Neural Networks in Chemical Reaction Dynamics

Neural Networks in Chemical Reaction Dynamics

by Lionel M. Raff

  • New
  • Hardcover
Condition
New
Binding
Hardcover
ISBN 13
9780199765652
ISBN 10
0199765650
Quantity Available
10
Seller
Southport, Merseyside, United Kingdom
Seller rating:
This seller has earned a 5 of 5 Stars rating from Biblio customers.
Item Price
NZ$198.77
NZ$21.20 shipping to USA

Show Details

Description:
Hardback. New. This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics.
Item Price
NZ$198.77
NZ$21.20 shipping to USA
Neural Networks in Chemical Reaction Dynamics
Stock Photo: Cover May Be Different

Neural Networks in Chemical Reaction Dynamics

by Raff, Lionel; Komanduri, Ranga; Hagan, Martin; Bukkapatnam, Satish

  • New
  • Hardcover
Condition
New
Binding
Hardcover
ISBN 13
9780199765652
ISBN 10
0199765650
Quantity Available
5
Seller
campbelltown, Florida, United States
Seller rating:
This seller has earned a 5 of 5 Stars rating from Biblio customers.
Item Price
NZ$302.37
NZ$25.34 shipping to USA

Show Details

Description:
Oxford University Press. Hardcover. New. 9x6x1. Brand New Book in Publishers original Sealing
Item Price
NZ$302.37
NZ$25.34 shipping to USA