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Title:Principles of Physical Chemistry
Format Type:Ebook
Author:
Publisher:Prentice Hall
ISBN:013027805X
ISBN 13:
Number of Pages:1256
Category:Manga

Principles of Physical Chemistry by Lionel M. Raff

PDF, EPUB, MOBI, TXT, DOC Principles of Physical Chemistry This accessible volume with exercises problems and examples is designed to bring students to a functional level of literacy in the use practice appreciation and execution of physical chemistry principles and methods The text presents theories and equations and seeks to teach students how to think how to use principles to properly treat a wide variety of systems and how to obtain the equations to do so

  • Principles of Physical Chemistry

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  • Principles of Physical Chemistry - Student Solution Manual

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  • Neural Networks in Chemical Reaction Dynamics

    This book Download ePub PDF eBook Libs - Neural Networks in Chemical Reaction Dynamics - This monograph presents recent advances in neural network NN approaches and applications to chemical reaction dynamics Topics covered include i the development ...

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Neural Networks in Chemical Reaction Dynamics, Principles of Physical Chemistry - Student Solution Manual, Principles of Physical Chemistry
This accessible volume with exercises problems and examples is designed to bring students to a functional level of literacy in the use practice appreciation and execution of physical chemistry principles and methods The text presents theories and equations and seeks to teach students how to think how to use principles to properly treat a wide variety of systems and how to obtain the equations to do so, 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 MP 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 sc, No description available