Tunnelling in Molecules PDF Download

Author: Johannes Kästner
Publisher: Royal Society of Chemistry
ISBN: 1788018702
Category : Science
Languages : en
Pages : 453

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Nuclear Quantum Effects from Bio to Physical Chemistry

Author: Marko M. Melander
Publisher: John Wiley & Sons
ISBN: 111960561X
Category : Science
Languages : en
Pages : 372

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Book Description
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Author: James Sethna
Publisher: OUP Oxford
ISBN: 0191566217
Category : Science
Languages : en
Pages : 374

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Book Description
In each generation, scientists must redefine their fields: abstracting, simplifying and distilling the previous standard topics to make room for new advances and methods. Sethna's book takes this step for statistical mechanics - a field rooted in physics and chemistry whose ideas and methods are now central to information theory, complexity, and modern biology. Aimed at advanced undergraduates and early graduate students in all of these fields, Sethna limits his main presentation to the topics that future mathematicians and biologists, as well as physicists and chemists, will find fascinating and central to their work. The amazing breadth of the field is reflected in the author's large supply of carefully crafted exercises, each an introduction to a whole field of study: everything from chaos through information theory to life at the end of the universe.

Author: Henry Eyring
Publisher: Elsevier
ISBN: 0323142397
Category : Science
Languages : en
Pages : 817

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Book Description
Physical Chemistry: An Advanced Treatise: Reactions in Condensed Phases, Volume VII, deals with reactions in condensed phases. The purpose of this treatise is to present a comprehensive treatment of physical chemistry for advanced students and investigators in a reasonably small number of volumes. An attempt has been made to include all important topics in physical chemistry together with borderline subjects which are of particular interest and importance. The book begins by discussing the basic principles of reaction rates in solution. This is followed by separate chapters on estimating the rate parameters of elementary reactions; the use of correlation diagrams to interpret organic reactions; perturbation of reaction rates by substituents; and inorganic reactions. Subsequent chapters cover the important field of free radicals, including chain reactions and solvent effects; heterogeneous catalysis; various types of surface reactions; surface annealing; electron reactions; nucleation; and radiation chemistry. The book presents a broad picture of current developments in reaction rates in condensed phases in a form accessible to all students of chemical kinetics. This treatment, by experts in widely different areas, will hopefully meet many student needs and provide a useful overview for all.

Author: Ronald Percy Bell
Publisher:
ISBN: 9781489928924
Category :
Languages : en
Pages : 236

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Author: Bonnie J. McBride
Publisher:
ISBN:
Category : Chemical equilibrium
Languages : en
Pages : 300

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Book Description

Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503

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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.

Author: Bernhelm Booß-Bavnbek
Publisher: Springer Science & Business Media
ISBN: 3642118968
Category : Science
Languages : en
Pages : 372

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Book Description
Aside from the obvious statement that it should be a theory capable of unifying general relativity and quantum field theory, not much is known about the true nature of quantum gravity. New ideas - and there are many of them for this is an exciting field of research - often diverge to a degree where it seems impossible to decide in which of the many possible direction(s) the ongoing developments should be further sustained. The division of the book in two (overlapping) parts reflects the duality between the physical vision and the mathematical construction. The former is represented by tutorial reviews on non-commutative geometry, on space-time discretization and renormalization and on gauge field path integrals. The latter one by lectures on cohomology, on stochastic geometry and on mathematical tools for the effective action in quantum gravity. The book will benefit everyone working or entering the field of quantum gravity research.

Author: Giovanni Gallavotti
Publisher: Springer
ISBN: 3319067583
Category : Science
Languages : en
Pages : 261

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Book Description
This book concentrates on the properties of the stationary states in chaotic systems of particles or fluids, leaving aside the theory of the way they can be reached. The stationary states of particles or of fluids (understood as probability distributions on microscopic configurations or on the fields describing continua) have received important new ideas and data from numerical simulations and reviews are needed. The starting point is to find out which time invariant distributions come into play in physics. A special feature of this book is the historical approach. To identify the problems the author analyzes the papers of the founding fathers Boltzmann, Clausius and Maxwell including translations of the relevant (parts of) historical documents. He also establishes a close link between treatment of irreversible phenomena in statistical mechanics and the theory of chaotic systems at and beyond the onset of turbulence as developed by Sinai, Ruelle, Bowen (SRB) and others: the author gives arguments intending to support strongly the viewpoint that stationary states in or out of equilibrium can be described in a unified way. In this book it is the "chaotic hypothesis", which can be seen as an extension of the classical ergodic hypothesis to non equilibrium phenomena, that plays the central role. It is shown that SRB - often considered as a kind of mathematical playground with no impact on physical reality - has indeed a sound physical interpretation; an observation which to many might be new and a very welcome insight. Following this, many consequences of the chaotic hypothesis are analyzed in chapter 3 - 4 and in chapter 5 a few applications are proposed. Chapter 6 is historical: carefully analyzing the old literature on the subject, especially ergodic theory and its relevance for statistical mechanics; an approach which gives the book a very personal touch. The book contains an extensive coverage of current research (partly from the authors and his coauthors publications) presented in enough detail so that advanced students may get the flavor of a direction of research in a field which is still very much alive and progressing. Proofs of theorems are usually limited to heuristic sketches privileging the presentation of the ideas and providing references that the reader can follow, so that in this way an overload of this text with technical details could be avoided.

Author: Cécile Dewitt-Morette
Publisher: Springer Science & Business Media
ISBN: 1489903194
Category : Science
Languages : en
Pages : 436

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Book Description
The program of the Institute covered several aspects of functional integration -from a robust mathematical foundation to many applications, heuristic and rigorous, in mathematics, physics, and chemistry. It included analytic and numerical computational techniques. One of the goals was to encourage cross-fertilization between these various aspects and disciplines. The first week was focused on quantum and classical systems with a finite number of degrees of freedom; the second week on field theories. During the first week the basic course, given by P. Cartier, was a presentation of a recent rigorous approach to functional integration which does not resort to discretization, nor to analytic continuation. It provides a definition of functional integrals simpler and more powerful than the original ones. Could this approach accommodate the works presented by the other lecturers? Although much remains to be done before answering "Yes," there seems to be no major obstacle along the road. The other courses taught during the first week presented: a) a solid introduction to functional numerical techniques (A. Sokal) and their applications to functional integrals encountered in chemistry (N. Makri). b) integrals based on Poisson processes and their applications to wave propagation (S. K. Foong), in particular a wave-restorer or wave-designer algorithm yielding the initial wave profile when one can only observe its distortion through a dissipative medium. c) the formulation of a quantum equivalence principle (H. Kleinert) which. given the flat space theory, yields a well-defined quantum theory in spaces with curvature and torsion.