Modern Methods for Multidimensional Dynamics Computations in Chemistry PDF Download
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Author: Donald Leo Thompson
Publisher: World Scientific
ISBN: 9789810233426
Category : Science
Languages : en
Pages : 764
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Book Description
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Author: Donald Leo Thompson
Publisher: World Scientific
ISBN: 9789810233426
Category : Science
Languages : en
Pages : 764
Get Book Here
Book Description
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Author: A. Lagana
Publisher: Springer Science & Business Media
ISBN: 3642570518
Category : Science
Languages : en
Pages : 325
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Book Description
The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839164670
Category : Science
Languages : en
Pages : 411
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Book Description
Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Author: Leonid Khriachtchev
Publisher: CRC Press
ISBN: 9814267821
Category : Technology & Engineering
Languages : en
Pages : 533
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Book Description
Tunneling reactions in chemistry are characterized by the low-temperature limit when the classical contribution is negligible. Many practical applications benefit from the lack of heat and have a deep physical basis. Interesting advantages of chemical synthesis at low temperatures have also been demonstrated. This book covers fundamental and practical aspects of the processes and experimental and theoretical methods used in the field. The chapters are written by leading scientists who have very strong experience in the selected topics, and many practical recommendations can be found in this book.
Author: Albert Fathi
Publisher: Cambridge University Press
ISBN: 1009320718
Category : Mathematics
Languages : en
Pages : 377
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Book Description
A selection of results, spanning a broad spectrum of disciplines, from the MSRI program on Hamiltonian Systems during Fall 2018.
Author: Christopher Cramer
Publisher: Springer Science & Business Media
ISBN: 3662104210
Category : Science
Languages : en
Pages : 205
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Book Description
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Author: Max Wolfsberg
Publisher: Springer Science & Business Media
ISBN: 9048122651
Category : Science
Languages : en
Pages : 477
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Book Description
As the title suggests, Isotope Effects in the Chemical, Geological and Bio Sciences deals with differences in the properties of isotopically substituted molecules, such as differences in the chemical and physical properties of water and the heavy waters. Since the various fields in which isotope effects are applied do not only share fundamental principles but also experimental techniques, this book includes a discussion of experimental apparatus and experimental techniques. Isotope Effects in the Chemical, Geological and Bio Sciences is an educational monograph addressed to graduate students and others undertaking isotope effect research. The fundamental principles needed to understand isotope effects are presented in appropriate detail. While it is true that these principles are more familiar to students of physical chemistry and some background in physical chemistry is recommended, the text provides enough detail to make the book an asset to students in organic and biochemistry, and geochemistry.
Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470142294
Category : Science
Languages : en
Pages : 842
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Book Description
Providing the chemical physics field with a forum for critical, authoritative evaluations in every area of the discipline, the latest volume of Advances in Chemical Physics continues to provide significant, up-to-date chapters written by internationally recognized researchers. This volume is essentially devoted to helping the reader obtain general information about a wide variety of topics in chemical physics. Advances in Chemical Physics, Volume 117 includes chapters addressing laser photoelectron spectroscopy, nonadiabatic transitions due to curve crossings, multidimensional raman spectroscopy, birefringence and dielectric relaxation in strong electric fields, and crossover formulae for Kramers Theory of thermally activated escape rates.
Author: C. G. Gray
Publisher: International Monographs on Ch
ISBN: 0198556217
Category : Science
Languages : en
Pages : 785
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Book Description
Existing texts on liquid theory are limited to simple liquids of spherical molecules, but nearly all liquids of practical interest have molecules that are non-spherical, resulting in more diverse phenomena. This text is the first to provide the molecular theory for such liquids, and describes applications to a wide range of physical properties.
Author: Tadeusz Burczynski
Publisher: John Wiley & Sons
ISBN: 1118536452
Category : Technology & Engineering
Languages : en
Pages : 440
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Book Description
Addresses the very topical, crucial and original subject of parameter identification and optimization within multiscale modeling methods Multiscale Modelling and Optimization of Materials and Structures presents an important and challenging area of research that enables the design of new materials and structures with better quality, strength and performance parameters as well as the creation of reliable models that take into account structural, material and topological properties at different scales. The authors’ approach is four-fold; 1) the basic principles of micro and nano scale modeling techniques; 2) the connection of micro and/or nano scale models with macro simulation software; 3) optimization development in the framework of multiscale engineering and the solution of identification problems; 4) the computer science techniques used in this model and advice for scientists interested in developing their own models and software for multiscale analysis and optimization. The authors present several approaches such as the bridging and homogenization methods, as well as the general formulation of complex optimization and identification problems in multiscale modelling. They apply global optimization algorithms based on robust bioinspired algorithms, proposing parallel and multi-subpopulation approaches in order to speed-up computations, and discuss several numerical examples of multiscale modeling, optimization and identification of composite and functionally graded engineering materials and bone tissues. Multiscale Modelling and Optimization of Materials and Structures is thereby a valuable source of information for young scientists and students looking to develop their own models, write their own computer programs and implement them into simulation systems. Describes micro and nano scale models developed by the authors along with case studies of analysis and optimization Discusses the problems of computing costs, efficiency of information transfer, effective use of the computer memory and several other aspects of development of multiscale models Includes real physical, chemical and experimental studies with modern experimental techniques Provides a valuable source of information for young scientists and students looking to develop their own models, write their own computer programs, and implement them into simulation systems.
