Introduction To Molecular Dynamics And Chemical Kinetics Advanced Molecular Dynamics And Chemical Kinetics 2 Volume Set

Author : Gert Due Billing,Kurt V. Mikkelsen
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 45,5 Mb
Release : 1997-04-11
Category : Science
ISBN : 0471182036

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Introduction to Molecular Dynamics and Chemical Kinetics & Advanced Molecular Dynamics and Chemical Kinetics, 2 Volume Set by Gert Due Billing,Kurt V. Mikkelsen Pdf

A two-semester text for advanced undergraduate chemistry The Introduction to Molecular Dynamics and Chemical Kinetics + Advanced Molecular Dynamics and Chemical Kinetics: 2 Volume Set provides complete guidance throughout a two-semester course. Beginning with molecular reaction dynamics and chemical kinetics, each book breaks complex theory into easily-comprehended concepts. Solved exercises provide clear examples for calculations, bonding, predictions, and other physical phenomenon, while challenging problem sets allow students to gauge their levels of understanding and revisit difficult topics along the way.

Author : Gert Due Billing,Kurt V. Mikkelsen
Publisher : Wiley-Interscience
Page : 316 pages
File Size : 53,7 Mb
Release : 1997-04-11
Category : Science
ISBN : UOM:39015040689955

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Advanced Molecular Dynamics and Chemical Kinetics by Gert Due Billing,Kurt V. Mikkelsen Pdf

A comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral researchers. Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in-depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of: * Second Quantization * Semiclassical Theory * Quantum Theory of Reaction Rates * Feynman Path Integrals * Wavepacket Propagation and Grid Methods * Photodissociation * Molecular Properties of Solvated Molecules * Quantum Model for Electron Transfer * Electron Transfer Coupling Elements * Proton Transfer Reactions in Solution This is the ideal reference for seasoned professionals in molecular reaction dynamics as well as for younger researchers who may want to enter the field or simply wish to learn more about it. Also available: Introduction to Molecular Dynamics and Chemical Kinetics Gert D. Billing and Kurt V. Mikkelsen

Author : Raphael D. Levine
Publisher : Cambridge University Press
Page : 574 pages
File Size : 52,9 Mb
Release : 2009-06-04
Category : Technology & Engineering
ISBN : 1139442872

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Molecular Reaction Dynamics by Raphael D. Levine Pdf

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 : Zerong Wang,Uta Wille,Eusebio Juaristi
Publisher : John Wiley & Sons
Page : 4542 pages
File Size : 40,9 Mb
Release : 2017-04-17
Category : Science
ISBN : 9781118470459

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Encyclopedia of Physical Organic Chemistry, 6 Volume Set by Zerong Wang,Uta Wille,Eusebio Juaristi Pdf

Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library

Author : Gert Due Billing,Kurt V. Mikkelsen
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 48,7 Mb
Release : 1996-02-02
Category : Science
ISBN : 0471127396

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Introduction to Molecular Dynamics and Chemical Kinetics by Gert Due Billing,Kurt V. Mikkelsen Pdf

The first text to cover both molecular reaction dynamics and chemical kinetics and their respective theories in a single source. After introductory material, the monograph goes on to cover interaction potentials; relative motion and the collisional approach for chemical reaction in the gas phase; partition functions; transition state theory; unimolecualr reactions; molecular reactions calculations; non-adiabatic transitions; surface kinetics; chemical reactions in solution; energetic changes in solvating a molecule; transition state theory in solution; models for diffusion; Kramers' theory of viscosity of solvent in chemical reactions; and electronic transfer reactions in solution. Also includes problems and solved exercises.

Author : Frank Jensen
Publisher : John Wiley & Sons
Page : 664 pages
File Size : 50,8 Mb
Release : 2016-11-28
Category : Science
ISBN : 9781118825983

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Introduction to Computational Chemistry by Frank Jensen Pdf

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Author : Niels E. Henriksen,Flemming Yssing Hansen
Publisher : Oxford Graduate Texts
Page : 458 pages
File Size : 41,6 Mb
Release : 2018
Category : Chemical reaction, Conditions and laws of
ISBN : 9780198805014

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Theories of Molecular Reaction Dynamics by Niels E. Henriksen,Flemming Yssing Hansen Pdf

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 : Anonim
Publisher : Elsevier
Page : 540 pages
File Size : 54,6 Mb
Release : 2019-05-30
Category : Science
ISBN : 9780128162187

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Unimolecular Kinetics by Anonim Pdf

Unimolecular Kinetics: Part 2: Collisional Energy Transfer and the Master Equation, Volume 43 in Elsevier’s Comprehensive Molecular Kinetics series, addresses collision energy transfer and the effects it has on gas phase reactions, particularly at low gas density. Such systems include combustion, industrial gas phase processes and atmospheric/environmental processes. The book also discusses The Master Equation to give a good overview of the mechanics underpinning unimolecular kinetics. This new volume will be of interest to researchers investigating gas phase processes which involve unimolecular reactions and the related intermolecular reactions. Discusses collision energy transfer and the effects it has on gas phase reactions Introduces stochastic techniques to energy transfer methods, allowing for an extension of the unimolecular theory beyond simple molecular dissociation Draws an important connection between detailed reaction dynamic studies and the rate of coefficient determination

Author : Ron Elber,Dmitrii E. Makarov,Henri Orland
Publisher : John Wiley & Sons
Page : 289 pages
File Size : 41,5 Mb
Release : 2020-02-10
Category : Science
ISBN : 9781119176770

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Molecular Kinetics in Condensed Phases by Ron Elber,Dmitrii E. Makarov,Henri Orland Pdf

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 : Raphael D. Levine,Richard Barry Bernstein
Publisher : Oxford University Press, USA
Page : 560 pages
File Size : 45,8 Mb
Release : 1987
Category : Science
ISBN : UOM:39015015997375

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Molecular Reaction Dynamics and Chemical Reactivity by Raphael D. Levine,Richard Barry Bernstein Pdf

This is a textbook for advanced undergraduate and graduate courses on kinetics or chemical physics. It deals with the molecular-level mechanism of elementary chemical reactions.

Author : Niels E. Henriksen,Flemming Y. Hansen
Publisher : Oxford University Press on Demand
Page : 391 pages
File Size : 50,7 Mb
Release : 2008
Category : Science
ISBN : 9780199203864

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Theories of Molecular Reaction Dynamics by Niels E. Henriksen,Flemming Y. Hansen Pdf

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 : Paul L. Houston
Publisher : Courier Corporation
Page : 354 pages
File Size : 50,8 Mb
Release : 2012-10-10
Category : Science
ISBN : 9780486131696

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Chemical Kinetics and Reaction Dynamics by Paul L. Houston Pdf

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

Author : Rainer A Dressler
Publisher : World Scientific
Page : 631 pages
File Size : 54,8 Mb
Release : 2001-03-05
Category : Science
ISBN : 9789814493802

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Chemical Dynamics In Extreme Environments by Rainer A Dressler Pdf

As computing power increases, a growing number of macroscopic phenomena are modeled at the molecular level. Consequently, new requirements are generated for the understanding of molecular dynamics in exotic conditions.This book illustrates the importance of detailed chemical dynamics and the role it plays in the phenomenology of a number of extreme environments. Each chapter addresses one or more extreme environments, outlines the associated chemical mechanisms of relevance, and then covers the leading edge science that elucidates the chemical coupling. The chapters exhibit a balance between theory and experiment, gas phase, solid state, and surface dynamics, and geophysical and technical environments.

Author : Anonim
Publisher : Unknown
Page : 518 pages
File Size : 42,9 Mb
Release : 1999
Category : Chemical kinetics
ISBN : 0137955766

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Chemical Kinetics and Dynamics by Anonim Pdf

Author : Sune Svanberg
Publisher : Springer Nature
Page : 698 pages
File Size : 40,6 Mb
Release : 2023-01-06
Category : Science
ISBN : 9783031047763

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Atomic and Molecular Spectroscopy by Sune Svanberg Pdf

A wide-ranging review of modern spectroscopic techniques such as X-ray, photoelectron, optical and laser spectroscopy, and radiofrequency and microwave techniques. On the fundamental side the book focuses on physical principles and the impact of spectroscopy on our understanding of the building blocks of matter, while in the area of applications particular attention is given to those in chemical analysis, photochemistry, surface characterisation, environmental and medical diagnostics, remote sensing and astrophyscis. The Fourth Edition also provides the reader with an update on laser cooling and trapping, Bose-Einstein condensation, ultra-fast spectroscopy, high-power laser/matter interaction, satellite-based astronomy and spectroscopic aspects of laser medicine.