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Time Dependent Reactivity Of Species In Condensed Media
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Book Synopsis Time-Dependent Reactivity of Species in Condensed Media by : Andrzej Plonka
Download or read book Time-Dependent Reactivity of Species in Condensed Media written by Andrzej Plonka and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes on the use of one particular form of the time-dependent rate constant to describe the reaction patterns in condensed media have been put together primarily to encourage chemists to try and accept this new way of experimental data treatment. A number of applications is shown and interpretative aspects are discussed. Emphasized are the problems that need to be currently solved. Some of them are also of current interest in condensed phase physics from which the chemical kinetics benefits a great deal. It was inevitable that the choice of subject matter from both rapidly expanding fields and its form of pre sentation reflect to some extent the author's own interests and some important topics are treated briefly or even omitted. Fully recognizing this, I would like to acknowledge with gratitude the contributions to the subject of all my coworkers in the Laboratories of Lodz, Detroit Mi, MUlheim/Ruhr, and Houston Tx, and of those who helped me in preparing this text. Dr. Wlodzi~ierz Lefik and my son WojciecQ recalculated most of the experimental results, Mrs. Aleksandra Karczewska redrew all the figures. Special thanks go to my wife Ewa for her invaluable assistance in all works and for the final form of the text. AP Lodz, February 1986 CONTENTS 1. Introduction 1 2. Reaction kinetics of species trapped in glassy matrices 6 Excess electrons (6): Post-irradiated decay (6). Spectral relaxation (11). Photostimulated decay (15). Photostimu lated conversion into trapped hydrogen atoms (17). Radio luminescence kinetics (21).
Book Synopsis Thermodynamics and Fluctuations far from Equilibrium by : John Ross
Download or read book Thermodynamics and Fluctuations far from Equilibrium written by John Ross and published by Springer Science & Business Media. This book was released on 2008-08-06 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with the formulation of the thermodynamics of chemical and other systems far from equilibrium. It contains applications to non-equilibrium stationary states and approaches to such states, systems with multiple stationary states, stability and equi-stability conditions, reaction diffusion systems, transport properties, and electrochemical systems. The theoretical treatment is complemented by experimental results to substantiate the formulation.
Book Synopsis Dispersive Kinetics by : Andrzej Plonka
Download or read book Dispersive Kinetics written by Andrzej Plonka and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dynamical processes in which many timescales coexist are called dispersive. The rate coefficients for dispersive processes depend on time. In the case of a chemical reaction, the time dependence of the rate coefficient, k(t), termed the specific reaction rate, is rationalized in the following way. Reactions by their very nature have to disturb reactivity distributions of the reactants in condensed media, as the more reactive species are the first ones to disappear from the system. The extent of this disturbance depends on the ratio of the rates of reactions to the rate of internal rearrangements (mixing) in the system restoring the initial distribution in reactivity of reactants. If the rates of chemical reactions exceed the rates of internal rearrangements, then the initial distributions in reactant reactivity are not preserved during the course of reactions and the specific reaction rates depend on time. Otherwise the extent of disturbance is negligible and classical kinetics, with a constant specific reaction rate, k, termed the reaction rate constant, may be valid as an approximation. In condensed media dispersive dynamical processes are endemic and this is the first monograph devoted to these processes.
Book Synopsis Overlap Determinant Method in the Theory of Pericyclic Reactions by : Robert Ponec
Download or read book Overlap Determinant Method in the Theory of Pericyclic Reactions written by Robert Ponec and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.
Book Synopsis Determination of Complex Reaction Mechanisms by : John Ross
Download or read book Determination of Complex Reaction Mechanisms written by John Ross and published by Oxford University Press on Demand. This book was released on 2006 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers the determination of complex reaction mechanisms in chemistry, chemical engineering, biochemistry, biology, biotechnology, and genomics. Topics covered include the pulse method, correlation functions, genetic algorithms, general theory of response methods, prescriptions for oscillatory reactions, and more.
Book Synopsis Research in Atomic Structure by : S. Fraga
Download or read book Research in Atomic Structure written by S. Fraga and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Impressive advances have been made in the study of atomic structures, at both the experimental and theoretical levels. And yet, the scarcity of information on atomic energy levels is evident At the same time there exists a need for data, because of the developments in such diverse fields as astrophysics and plasma and laser research, all of them of fundamental importance as well as practical impact. This project of research in atomic structure, consisting of three components (formulation, computer program, and numerical results), constitutes a basic and comprehensive work with a variety of uses. In its most practical application, it will yield a rather accurate prediction of the energy levels of any atomic system, of use per se or in the interpretation and confirmation of experimental results. On the other hand, it will also be of use in the comparative study of the appropriateness of the various levels of approximation and as a point of reference.
Book Synopsis National Library of Medicine Current Catalog by : National Library of Medicine (U.S.)
Download or read book National Library of Medicine Current Catalog written by National Library of Medicine (U.S.) and published by . This book was released on 1989 with total page 1154 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Methods in Reaction Dynamics by : W. Jakubetz
Download or read book Methods in Reaction Dynamics written by W. Jakubetz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
Book Synopsis Reaction and Molecular Dynamics by : A. Lagana
Download or read book Reaction and Molecular Dynamics written by A. Lagana and published by Springer Science & Business Media. This book was released on 2000-11-27 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.
Book Synopsis Relativistic Theory of Atoms and Molecules III by : Pekka Pyykkö
Download or read book Relativistic Theory of Atoms and Molecules III written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understanding the properties of heavier atoms and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the only available bibliography on related calculations. In Volume III, 3792 new references covering 1993-1999 are added to the database. The material is characterized by an analysis of the respective papers. The volume gives the user a comprehensive bibliography on relativistic atomic and molecular calculations, including studies on the Dirac equation and related solid-state work.
Book Synopsis Molecular Quantum Similarity in QSAR and Drug Design by : R. Carbo-Dorca
Download or read book Molecular Quantum Similarity in QSAR and Drug Design written by R. Carbo-Dorca and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Book Synopsis Potential Energy Surfaces by : Alexander F. Sax
Download or read book Potential Energy Surfaces written by Alexander F. Sax and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Book Synopsis Reduced Density Matrices by : A.J. Coleman
Download or read book Reduced Density Matrices written by A.J. Coleman and published by Springer Science & Business Media. This book was released on 2000-04-14 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors demonstrate that the essential information about order in, and energy levels of physical systems is encapsulated in the second order reduced density matrix. They have discovered an algorithm to obtain a reasonable accurate expression for the 2-matrix of an N-particle state to make nearly all properties of matter which are of interest to chemists and physicists accessible.
Book Synopsis Mathematical Models and Methods for Ab Initio Quantum Chemistry by : M. Defranceschi
Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.
Book Synopsis Current Catalog by : National Library of Medicine (U.S.)
Download or read book Current Catalog written by National Library of Medicine (U.S.) and published by . This book was released on with total page 1144 pages. Available in PDF, EPUB and Kindle. Book excerpt: First multi-year cumulation covers six years: 1965-70.
Book Synopsis Computer Simulations of Protein Structures and Interactions by : Serafin Fraga
Download or read book Computer Simulations of Protein Structures and Interactions written by Serafin Fraga and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.
Download or read book Tautomerism written by Liudmil Antonov and published by John Wiley & Sons. This book was released on 2016-03-21 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reflecting the substantially increased interest in tautomerism, this book demonstrates the transformation of fundamental knowledge into novel concepts and the latest applications. Each chapter introduces the theoretical background, before reviewing and critically discussing the experimental techniques and corresponding applications. Special emphasis is placed on tautomerism under unusual conditions, such as in supramolecular solids and at surfaces, displaying the wide scope between basic research and timely applications.
