Theoretical Studies of Condensed Phase Chemistry PDF Download

Author: Michael Andrew Johnson
Publisher:
ISBN:
Category : Condensed matter
Languages : en
Pages : 208

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Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 0306469499
Category : Science
Languages : en
Pages : 314

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Book Description
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: R. Michael Townsend
Publisher:
ISBN:
Category : Water
Languages : en
Pages : 312

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Author: Abraham Nitzan
Publisher: Oxford University Press
ISBN: 9780198529798
Category : Science
Languages : en
Pages : 743

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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: Wayne Brian Bosma
Publisher:
ISBN:
Category :
Languages : en
Pages : 334

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Author: Fred Manby
Publisher: CRC Press
ISBN: 1439808376
Category : Science
Languages : en
Pages : 214

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Book Description
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided t

Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 50

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Book Description
Quantum solids such as hydrogen, which contain matrix isolated reactive species such as atomic lithium, boron, hydrogen, nitrogen, organic radicals, etc., have been suggested as possible high energy density matter (HEDM) for propulsion purposes. At temperatures appropriate to the condensed phases of hydrogen, both the light guest species and the host solid molecules exhibit very significant quantum mechanical effects. This report describes the development and application of quantum mechanical methods to computationally probe the dynamical and structural behavior of impurity species (e.g., atomic lithium) in solid, liquid, and cluster para-hydrogen. These studies were based on the Feynman path integral formulation of statistical mechanics. Both the structural and dynamical aspects of the composite condensed phase systems are reported. The long range strategic goal of the research program was to develop a computational methodology for predicting the stability of prospective cryogenic HEDM.

Author: Rui Lai
Publisher:
ISBN: 9780355863956
Category : Chemical kinetics
Languages : en
Pages : 0

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Book Description
Theoretical models have brought unprecedented views of chemical kinetics and dynamics. This dissertation presents the results of theoretical and computational studies on several molecular systems: enzyme reactions in aqueous solution and charged molecules (ions) mobility in He and N2 gases.

Author: Ron Elber
Publisher: John Wiley & Sons
ISBN: 1119176778
Category : Science
Languages : en
Pages : 289

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Book Description
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: Abraham Nitzan
Publisher: Oxford University Press
ISBN: 0192671448
Category : Science
Languages : en
Pages : 752

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Book Description
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.