Neural Networks In Chemical Reaction Dynamics


Neural Networks In Chemical Reaction Dynamics
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Neural Networks In Chemical Reaction Dynamics


Neural Networks In Chemical Reaction Dynamics
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Author : Lionel Raff
language : en
Publisher: Oxford University Press
Release Date : 2012-01-18

Neural Networks In Chemical Reaction Dynamics written by Lionel Raff and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-18 with Science categories.


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.



Neural Networks In Chemical Reaction Dynamics


Neural Networks In Chemical Reaction Dynamics
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Author : Ranga Komanduri
language : en
Publisher:
Release Date :

Neural Networks In Chemical Reaction Dynamics written by Ranga Komanduri and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.


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.



Neural Networks In Chemical Reaction Dynamics


Neural Networks In Chemical Reaction Dynamics
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Author : Lionel Raff
language : en
Publisher: OUP USA
Release Date : 2012-01-18

Neural Networks In Chemical Reaction Dynamics written by Lionel Raff and has been published by OUP USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-18 with Computers categories.


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.



Theory Of Chemical Reaction Dynamics


Theory Of Chemical Reaction Dynamics
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Author : Antonio Laganà
language : en
Publisher: Springer Science & Business Media
Release Date : 2005

Theory Of Chemical Reaction Dynamics written by Antonio Laganà and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.




Chemical Reaction Networks


Chemical Reaction Networks
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Author : Oleg N. Temkin
language : en
Publisher: CRC Press
Release Date : 2020-07-25

Chemical Reaction Networks written by Oleg N. Temkin and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-25 with Science categories.


Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.



Quantum Chemistry In The Age Of Machine Learning


Quantum Chemistry In The Age Of Machine Learning
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Author : Pavlo O. Dral
language : en
Publisher: Elsevier
Release Date : 2022-09-16

Quantum Chemistry In The Age Of Machine Learning written by Pavlo O. Dral and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-16 with Science categories.


Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. Compiles advances of machine learning in quantum chemistry across different areas into a single resource Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry



Methods In Reaction Dynamics


Methods In Reaction Dynamics
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Author : W. Jakubetz
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Methods In Reaction Dynamics written by W. Jakubetz and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.


Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.



Reaction Rate Constant Computations


Reaction Rate Constant Computations
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Author : Keli Han
language : en
Publisher: Royal Society of Chemistry
Release Date : 2014

Reaction Rate Constant Computations written by Keli Han and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Science categories.


The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.



Dynamics In Microwave Chemistry


Dynamics In Microwave Chemistry
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Author : Kama Huang
language : en
Publisher: Springer Nature
Release Date : 2021-01-04

Dynamics In Microwave Chemistry written by Kama Huang and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-04 with Technology & Engineering categories.


This book addresses microwave chemistry at both the physical and molecular level. Its main goal is to elaborate the highly complex scientific issues involved in the fundamental theory of microwave chemistry, and in industrialized applications in the near future.The book provides detailed insights into the characterization and measurement of dielectric properties under complex conditions, such as chemical reactions, high-temperature environments, etc. Considerable attention is paid to the theory of dynamics in microwave chemistry, from the view of both physical level and molecular level. Microwave-Material Interactions simulation is used for physical dynamical analysis, while a Microwave-Molecules Interactions methodology is proposed for molecular dynamical analysis. In turn, calculational examples are introduced for better description and validation, respectively. Lastly, the book proposes design strategies and calculational examples for large-scale application. Richly illustrated and including a wealth of worked-out examples, this book is ideal for all researchers, students and engineers who are just getting started in the dynamics of microwave chemistry.



New Horizons In Computational Chemistry Software


New Horizons In Computational Chemistry Software
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Author : Michael Filatov
language : en
Publisher: Springer Nature
Release Date : 2022-07-30

New Horizons In Computational Chemistry Software written by Michael Filatov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-30 with Science categories.


This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.