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Author : Wolfgang Kliesch
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (681 download)
Download or read book A mechanical string model of adiabatic chemical reactions written by Wolfgang Kliesch and published by . This book was released on 1997 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Wolfgang Kliesch
Publisher : Springer
ISBN 13 : 9783642514906
Total Pages : 0 pages
Book Rating : 4.5/5 (149 download)
Download or read book A Mechanical String Model of Adiabatic Chemical Reactions written by Wolfgang Kliesch and published by Springer. This book was released on 1998 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main subjects are: - a comprehensive mathematical description of molecular systems, - a new reaction path concept, - an algorithm for following the reaction path. The reaction path's tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate to trace these reaction paths is presented.
Author : Wolfgang Kliesch
Publisher : Springer
ISBN 13 :
Total Pages : 148 pages
Book Rating : 4.3/5 (91 download)
Download or read book A Mechanical String Model of Adiabatic Chemical Reactions written by Wolfgang Kliesch and published by Springer. This book was released on 1998-10-20 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main subjects are: - a comprehensive mathematical description of molecular systems, - a new reaction path concept, - an algorithm for following the reaction path. The reaction path's tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate to trace these reaction paths is presented.
Author : W. Jakubetz
Publisher : Springer Science & Business Media
ISBN 13 : 3642565115
Total Pages : 206 pages
Book Rating : 4.6/5 (425 download)
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 206 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.
Author : Ferenc N. Balogh
Publisher : Nova Publishers
ISBN 13 : 9781604560756
Total Pages : 246 pages
Book Rating : 4.5/5 (67 download)
Download or read book String Theory Research Progress written by Ferenc N. Balogh and published by Nova Publishers. This book was released on 2008 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: String theory is a model of fundamental physics whose building blocks are one-dimensional extended objects called strings, rather than the zero-dimensional point particles that form the basis for the standard model of particle physics. The phrase is often used as shorthand for Superstring theory, as well as related theories such as M-theory. By replacing the point-like particles with strings, an apparently consistent quantum theory of gravity emerges. Moreover, it may be possible to 'unify' the known natural forces (gravitational, electromagnetic, weak nuclear and strong nuclear) by describing them with the same set of equations. Studies of string theory have revealed that it predicts higher-dimensional objects called branes. String theory strongly suggests the existence of ten or eleven (in M-theory) space-time dimensions, as opposed to the usual four (three spatial and one temporal) used in relativity theory.
Author : Youssef Jabri
Publisher : Cambridge University Press
ISBN 13 : 9781139440813
Total Pages : 390 pages
Book Rating : 4.4/5 (48 download)
Download or read book The Mountain Pass Theorem written by Youssef Jabri and published by Cambridge University Press. This book was released on 2003-09-15 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 2003 book presents min-max methods through a study of the different faces of the celebrated Mountain Pass Theorem (MPT) of Ambrosetti and Rabinowitz. The reader is led from the most accessible results to the forefront of the theory, and at each step in this walk between the hills, the author presents the extensions and variants of the MPT in a complete and unified way. Coverage includes standard topics, but it also covers other topics covered nowhere else in book form: the non-smooth MPT; the geometrically constrained MPT; numerical approaches to the MPT; and even more exotic variants. Each chapter has a section with supplementary comments and bibliographical notes, and there is a rich bibliography and a detailed index to aid the reader. The book is suitable for researchers and graduate students. Nevertheless, the style and the choice of the material make it accessible to all newcomers to the field.
Author : A. Lagana
Publisher : Springer Science & Business Media
ISBN 13 : 9783540412021
Total Pages : 334 pages
Book Rating : 4.4/5 (12 download)
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.
Author : M. Defranceschi
Publisher : Springer Science & Business Media
ISBN 13 : 3642572375
Total Pages : 247 pages
Book Rating : 4.6/5 (425 download)
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.
Author : A.J. Coleman
Publisher : Springer Science & Business Media
ISBN 13 : 9783540671480
Total Pages : 300 pages
Book Rating : 4.6/5 (714 download)
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.
Author : R. Carbo-Dorca
Publisher : Springer Science & Business Media
ISBN 13 : 3642572731
Total Pages : 138 pages
Book Rating : 4.6/5 (425 download)
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 138 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.
Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 3642518850
Total Pages : 362 pages
Book Rating : 4.6/5 (425 download)
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.
Author : Alexander F. Sax
Publisher : Springer Science & Business Media
ISBN 13 : 3642468799
Total Pages : 242 pages
Book Rating : 4.6/5 (424 download)
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.
Author : D.C. Clary
Publisher : Springer Science & Business Media
ISBN 13 : 9789027722027
Total Pages : 438 pages
Book Rating : 4.7/5 (22 download)
Download or read book The Theory of Chemical Reaction Dynamics written by D.C. Clary and published by Springer Science & Business Media. This book was released on 1986-03-31 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.
Author :
Publisher :
ISBN 13 :
Total Pages : 2520 pages
Book Rating : 4.0/5 ( download)
Download or read book The Cumulative Book Index written by and published by . This book was released on 1999 with total page 2520 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Eugene S. Kryachko
Publisher : Springer Science & Business Media
ISBN 13 : 9401108528
Total Pages : 257 pages
Book Rating : 4.4/5 (11 download)
Download or read book Conceptual Trends in Quantum Chemistry written by Eugene S. Kryachko and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can only answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Author : R R Bowker Publishing
Publisher :
ISBN 13 : 9780835240871
Total Pages : 1312 pages
Book Rating : 4.2/5 (48 download)
Download or read book American Book Publishing Record Cumulative 1998 written by R R Bowker Publishing and published by . This book was released on 1999-03 with total page 1312 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Pekka Pyykkö
Publisher :
ISBN 13 :
Total Pages : 380 pages
Book Rating : 4.F/5 ( download)
Download or read book Relativistic Theory of Atoms and Molecules: 1993-1999 written by Pekka Pyykkö and published by . This book was released on 1986 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
