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Author : Hakan Gunaydin
Publisher :
ISBN 13 :
Total Pages : 386 pages
Book Rating : 4.:/5 ( download)
Download or read book Modeling Condensed Phase Reaction Dynamics written by Hakan Gunaydin and published by . This book was released on 2008 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Bruce J Berne
Publisher : World Scientific
ISBN 13 : 9814496057
Total Pages : 881 pages
Book Rating : 4.8/5 (144 download)
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author : Ron Elber
Publisher : John Wiley & Sons
ISBN 13 : 1119176778
Total Pages : 289 pages
Book Rating : 4.1/5 (191 download)
Download or read book Molecular Kinetics in Condensed Phases written by Ron Elber and published by John Wiley & Sons. This book was released on 2020-02-10 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.
Author : Niels E. Henriksen
Publisher : Oxford University Press
ISBN 13 : 0192527207
Total Pages : 544 pages
Book Rating : 4.1/5 (925 download)
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press. This book was released on 2018-11-01 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.
Author : S.D. Schwartz
Publisher : Springer Science & Business Media
ISBN 13 : 0306469499
Total Pages : 314 pages
Book Rating : 4.3/5 (64 download)
Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author : S.D. Schwartz
Publisher : Springer Science & Business Media
ISBN 13 : 9781402004100
Total Pages : 324 pages
Book Rating : 4.0/5 (41 download)
Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2002-05-31 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author : Weining Wang
Publisher :
ISBN 13 :
Total Pages : 188 pages
Book Rating : 4.:/5 (325 download)
Download or read book Femtosecond Spectroscopic and Molecular Dynamics Simulation Studies of Chemical Reaction Dynamics in Condensed Phases written by Weining Wang and published by . This book was released on 1995 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Joshua Jortner
Publisher : Springer Science & Business Media
ISBN 13 : 9401107866
Total Pages : 562 pages
Book Rating : 4.4/5 (11 download)
Download or read book Reaction Dynamics in Clusters and Condensed Phases written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Twenty Sixth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was reaction dynamics in clusters and condensed phases, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical dynamics, kinetics, photochemistry and condensed matter chemical physics. The main theme of the Symposium was built around the exploration of the interrelationship between the dynamics in large finite clusters and in infinite bulk systems. The main issues addressed microscopic and macroscopic sol vation phenomena, cluster and bulk spectroscopy, photodissociation and vibrational predissociation, cage effects, interphase dynamics, reaction dynamics and energy transfer in clusters, dense fluids, liquids, solids and biophysical systems. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between modern theory and advanced experimental methods. This volume provides a record of the invited lectures at the Symposium.
Author : Niels E. Henriksen
Publisher : Oxford University Press, USA
ISBN 13 : 0199203865
Total Pages : 391 pages
Book Rating : 4.1/5 (992 download)
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
Author : Shōichi Okuyama
Publisher :
ISBN 13 :
Total Pages : 214 pages
Book Rating : 4.:/5 (182 download)
Download or read book Reaction Dynamics in the Condensed Phase written by Shōichi Okuyama and published by . This book was released on 1987 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Donald Leo Thompson
Publisher : World Scientific
ISBN 13 : 9789810233426
Total Pages : 764 pages
Book Rating : 4.2/5 (334 download)
Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Abraham Nitzan
Publisher : Oxford University Press
ISBN 13 : 0198529791
Total Pages : 742 pages
Book Rating : 4.1/5 (985 download)
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2006-04-06 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.
Author : Raphael D. Levine
Publisher : Cambridge University Press
ISBN 13 : 9781139442879
Total Pages : 574 pages
Book Rating : 4.4/5 (428 download)
Download or read book Molecular Reaction Dynamics written by Raphael D. Levine and published by Cambridge University Press. This book was released on 2009-06-04 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.
Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0470143207
Total Pages : 416 pages
Book Rating : 4.4/5 (71 download)
Download or read book Advances in Chemical Physics, Volume 53 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
ISBN 13 : 1402045476
Total Pages : 256 pages
Book Rating : 4.4/5 (2 download)
Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.
Author : Sabine Katja Reese
Publisher :
ISBN 13 :
Total Pages : 390 pages
Book Rating : 4.:/5 (6 download)
Download or read book Energy Transfer Controlled Reaction Dynamics in Condensed Phases written by Sabine Katja Reese and published by . This book was released on 1999 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Kelly L. Fleming
Publisher :
ISBN 13 :
Total Pages : 91 pages
Book Rating : 4.:/5 (945 download)
Download or read book New Solution to an Old Problem written by Kelly L. Fleming and published by . This book was released on 2015 with total page 91 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of chemical reactions is a foundation of chemical engineering, yet there are limited ways to examine how their properties are influenced. Our research has explored the use of molecular simulation to characterize reaction properties in varying environments. First, we use the most common method, Quantum Mechanics (QM) with a Density Functional Theory (DFT) model to study the hydrolysis of a glyosidic bond, which is important for the breakdown of biomass. Previously unknown detailed mechanistic steps were found for the hydrolysis reaction. The reaction was subsequently simulated with a continuum model in several different acid solvents, and the reaction energetics were shown to be directly related to the inverse of the dielectric constant. However, the mechanistic details were unchanged. Based on the trend observed between acid solvents, we set out to learn more about the way the solvents affect reaction properties. In order to accurately determine how solvent molecules affect the reaction, they must be modeled explicitly, as opposed to a continuum model. In order to facilitate fast computation in a reasonable timeframe, we overcame computational limitations stemming from the explicit solvent molecules by pairing a multiscale modeling approach known as metadynamics with the Car Parrinello molecular dynamics method. We observed a stabilizing effect from the solvent. However, after several failed attempts to quantify the barrier heights, we discovered that this approach does not lead to reproducible or accurate estimates for reaction barriers, despite being the consensus approach in literature. Instead of purely using metadynamics, we demonstrated for the first time that a method called “MetaRates” can be used to make estimates of a chemical reaction rate. This was an exciting addition to a method that previously had not been used to study systems with ab initio potentials. In a detailed investigation, we were able to demonstrate that this method is successfully used to predict the energy barrier heights that match with quantum mechanics. Based on our work, we believe that MetaRates can be used to model more complex reactions, such as those taking place in enzymes, on surfaces, and in complex solvents like those we are interested in for continuing biomass reaction research.
