Classical And Quantum Dynamics In Condensed Phase Simulations
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Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics
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Author : Bruce J Berne
language : en
Publisher: World Scientific
Release Date : 1998-06-17
Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-06-17 with Science categories.
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.
Classical And Quantum Dynamics In Condensed Phase Simulations
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Author : Bruce J. Berne
language : en
Publisher:
Release Date : 1998
Classical And Quantum Dynamics In Condensed Phase Simulations written by Bruce J. Berne and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
Chemical Dynamics In Condensed Phases
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Author : Abraham Nitzan
language : en
Publisher: Oxford University Press
Release Date : 2024-07-16
Chemical Dynamics In Condensed Phases written by Abraham Nitzan 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 2024-07-16 with Science categories.
This second edition of Chemical Dynamics in Condensed Phases provides a substantial modification and expansion of the first edition published in 2006. Nitzan offers a uniform approach to diverse problems encountered in the study of dynamical processes in condensed phase molecular systems. The textbook focuses on three themes: contextual background material, in-depth introduction of methodologies, and analysis of several key applications. These applications are among the most fundamental processes that underlie physical, chemical, and biological phenomena in complex systems. The comprehensive, advanced, and self-contained text provides the theoretical foundations for the processes affecting molecular dynamics in condensed phases that are encountered in the chemistry laboratory as well as in biology and material science research. The mathematical tools and the physical concepts necessary to develop the chemical description are provided first, followed by a detailed discussion of the fundamental chemical processes that underlie the chemical dynamics, including quantum and classical aspects of molecular motion and the interaction of molecules with the radiation field and the surrounding thermal environment. The last part of the book discusses several key processes: accumulation and relaxation of molecular energy, chemical reaction dynamics and the interplay of these dynamics with the dynamics and relaxation of the surrounding solvent, electron transfer reactions, electrode processes and molecular conduction junctions as well as molecular response to optical stimuli in solution and at dielectric interfaces. Attention is given to combining the mathematical analysis with qualitative physical understanding of the different dynamical phenomena. New to this edition is a new chapter 19 on the interaction of molecules with light at dielectric interfaces, motivated by the surge of interest in molecular plasmonics and molecular cavity electrodynamics, as well as a section relevant to this issue added to Chapter 10. Chapters on light-matter interaction and spectroscopy have been expanded to include subjects relevant to the foundation and practice of interfacial spectroscopy. Sections have also been added to include discussion of noise and fluctuations observed in single molecule spectroscopy and in molecular junction transport.
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1
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Author : Mauro Ferrario
language : en
Publisher: Springer
Release Date : 2007-03-09
Computer Simulations In Condensed Matter From Materials To Chemical Biology Volume 1 written by Mauro Ferrario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-09 with Science categories.
This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.
Handbook Of Materials Modeling
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Author : Sidney Yip
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-17
Handbook Of Materials Modeling written by Sidney Yip 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 2007-11-17 with Science categories.
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Encyclopedia Of Chemical Physics And Physical Chemistry
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Author : John H. Moore
language : en
Publisher: CRC Press
Release Date : 2023-07-03
Encyclopedia Of Chemical Physics And Physical Chemistry written by John H. Moore and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-03 with Science categories.
The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Energy Transfer Dynamics In Biomaterial Systems
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Author : Irene Burghardt
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-22
Energy Transfer Dynamics In Biomaterial Systems written by Irene Burghardt 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 2009-09-22 with Science categories.
The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today’s grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature’s 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.
Molecular Kinetics In Condensed Phases
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Author : Ron Elber
language : en
Publisher: John Wiley & Sons
Release Date : 2019-12-06
Molecular Kinetics In Condensed Phases written by Ron Elber and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-06 with Science categories.
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.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Iutam Symposium On Hamiltonian Dynamics Vortex Structures Turbulence
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Author : Alexey V. Borisov
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-22
Iutam Symposium On Hamiltonian Dynamics Vortex Structures Turbulence written by Alexey V. Borisov 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 2007-12-22 with Science categories.
This work brings together previously unpublished notes contributed by participants of the IUTAM Symposium on Hamiltonian Dynamics, Vortex Structures, Turbulence (Moscow, 25-30 August 2006). The study of vortex motion is of great interest to fluid and gas dynamics: since all real flows are vortical in nature, applications of the vortex theory are extremely diverse, many of them (e.g. aircraft dynamics, atmospheric and ocean phenomena) being especially important.