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Theories Of Molecular Reaction Dynamics

Author: Niels E. Henriksen
Publisher: Oxford University Press, USA
ISBN: 0198805012
Size: 60.45 MB
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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.

Chemical Kinetics And Reaction Dynamics

Author: Paul L. Houston
Publisher: Courier Corporation
ISBN: 0486131696
Size: 73.78 MB
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DIVThis text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. Solutions to selected problems. 2001 edition. /div

Statistical Mechanics Theory And Molecular Simulation

Author: Mark Tuckerman
Publisher: OUP Oxford
ISBN: 9780191523465
Size: 30.72 MB
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Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

Frontiers Of Chemical Dynamics

Author: Ersin Yurtsever
Publisher: Springer Science & Business Media
ISBN: 9401103453
Size: 17.85 MB
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This volume contains the lectures presented at the NATO Advanced Study Institute (ASI) on " Frontiers of Chemical Dynamics ", held in the Club AIda, Kerner, Turkey, from 5th September to 16th September 1994. The Kerner area, famous for its pristine beaches and craggy mountains provided an excellent atmosphere for an intellectually and socially active meeting. The first class facilities of Club AIda allowed the participants to concentrate on the scientific activities without any outside interferences and disturbances. The main objective of the meeting was to bring experts of chemical dynamics to discuss problems from both experimental and theoretical points of view. The organizing committee has helped a great deal to collect an impressive list of lecturers, although there were quite a number of other scientists whom we would have liked to invite. Unfortunately, the number of lecturers is limited and we had to leave out some of them. The selection of the lecturers from a very long list was a difficult process and those who are approached in our very first attempt were all known for giving very good lectures. The purpose of the ASI's are mainly educational even though they may be at a very high level and it is essential to keep in mind the pedagogical aspects of the meeting without sacrificing the scientific quality. This point was underlined several times in our communications with lecturers.

Excitons And Cooper Pairs

Author: Monique Combescot
Publisher: Oxford University Press
ISBN: 019875373X
Size: 38.81 MB
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This book bridges a gap between two major communities of Condensed Matter Physics, Semiconductors and Superconductors, that have thrived independently. Using an original perspective that the key particles of these materials, excitons and Cooper pairs, are composite bosons, the authors raise fundamental questions of current interest: how does the Pauli exclusion principle wield its power on the fermionic components of bosonic particles at a microscopic level and how this affects their macroscopic physics? What can we learn from Wannier and Frenkel excitons and from Cooper pairs that helps us understand "bosonic condensation" of composite bosons and its difference from Bose-Einstein condensation of elementary bosons? The authors begin with a solid mathematical and physical foundation to derive excitons and Cooper pairs. They further introduce Shiva diagrams as a graphic support to grasp the many-body physics induced by fermion exchange in the absence of fermion-fermion interaction - a novel mechanism not visualized by standard Feynman diagrams. Advanced undergraduate or graduate students in physics with no specific background will benefit from this book. The developed concepts and formalism should also be useful for current research on ultracold atomic gases and exciton-polaritons, and quantum information.

Biomolecular Kinetics

Author: Clive R. Bagshaw
Publisher: CRC Press
ISBN: 1351646664
Size: 49.12 MB
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"a gem of a textbook which manages to produce a genuinely fresh, concise yet comprehensive guide" –Mark Leake, University of York "destined to become a standard reference.... Not just a ‘how to’ handbook but also an accessible primer in the essentials of kinetic theory and practice." –Michael Geeves, University of Kent "covers the entire spectrum of approaches, from the traditional steady state methods to a thorough account of transient kinetics and rapid reaction techniques, and then on to the new single molecule techniques" –Stephen Halford, University of Bristol This illustrated treatment explains the methods used for measuring how much a reaction gets speeded up, as well as the framework for solving problems such as ligand binding and macromolecular folding, using the step-by-step approach of numerical integration. It is a thoroughly modern text, reflecting the recent ability to observe reactions at the single-molecule level, as well as advances in microfluidics which have given rise to femtoscale studies. Kinetics is more important now than ever, and this book is a vibrant and approachable entry for anyone who wants to understand mechanism using transient or single molecule kinetics without getting bogged down in advanced mathematics. Clive R. Bagshaw is Emeritus Professor at the University of Leicester, U.K., and Research Associate at the University of California at Santa Cruz, U.S.A.

Chemical Kinetics

Author: Luis G Arnaut
Publisher: Elsevier
ISBN: 9780080469348
Size: 77.91 MB
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Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses. * Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations * Of special interest to Industrial Chemistry and Biochemistry

Biophysics

Author: William Bialek
Publisher: Princeton University Press
ISBN: 1400845572
Size: 68.11 MB
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Interactions between the fields of physics and biology reach back over a century, and some of the most significant developments in biology--from the discovery of DNA's structure to imaging of the human brain--have involved collaboration across this disciplinary boundary. For a new generation of physicists, the phenomena of life pose exciting challenges to physics itself, and biophysics has emerged as an important subfield of this discipline. Here, William Bialek provides the first graduate-level introduction to biophysics aimed at physics students. Bialek begins by exploring how photon counting in vision offers important lessons about the opportunities for quantitative, physics-style experiments on diverse biological phenomena. He draws from these lessons three general physical principles--the importance of noise, the need to understand the extraordinary performance of living systems without appealing to finely tuned parameters, and the critical role of the representation and flow of information in the business of life. Bialek then applies these principles to a broad range of phenomena, including the control of gene expression, perception and memory, protein folding, the mechanics of the inner ear, the dynamics of biochemical reactions, and pattern formation in developing embryos. Featuring numerous problems and exercises throughout, Biophysics emphasizes the unifying power of abstract physical principles to motivate new and novel experiments on biological systems. Covers a range of biological phenomena from the physicist's perspective Features 200 problems Draws on statistical mechanics, quantum mechanics, and related mathematical concepts Includes an annotated bibliography and detailed appendixes Instructor's manual (available only to teachers)