A Mechanical String Model of Adiabatic Chemical Reactions

A Mechanical String Model of Adiabatic Chemical Reactions

Lecture Notes in Chemistry For information about Vols. ... 34: N.D. Epiotis, Unified Valence Bond Theory of Electronic Structure ' Applications. ... 69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions.

Author: Wolfgang Kliesch

Publisher: Springer

ISBN: UOM:39015043216830

Category: Computers

Page: 128

View: 171

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.
Categories: Computers

String Theory Research Progress

String Theory Research Progress

cam027 / 95049052.ht ml Table of contents http://www.loc.gov/catdir/toc/cam027/ 95049052.html A mechanical string model of adiabatic chemical reactions / W. Kliesch . Published / Created : Berlin ; New York : Springer , c1998 .

Author: Ferenc N. Balogh

Publisher: Nova Publishers

ISBN: 1604560754

Category: Science

Page: 233

View: 950

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.
Categories: Science

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Lecture Notes in Chemistry For information about Vols. 1–34 Vol. ... R. O. Ponec, Overlap Determinant Method in the Theory of Pericyclic Reactions. ... 69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions.

Author: M. Defranceschi

Publisher: Springer Science & Business Media

ISBN: 9783642572371

Category: Science

Page: 244

View: 794

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.
Categories: Science

The Mountain Pass Theorem

The Mountain Pass Theorem

[ 523 ] W. Kliesch , A mechanical string model of adiabatic chemical reactions . Max - Plank Institute , Preprint no . 28 , 126 pp . , Lecture Notes in Chemistry , Springer , 1997 . [ 524 ] N. Koiso , Yang - Mills connections of ...

Author: Youssef Jabri

Publisher: Cambridge University Press

ISBN: 1139440810

Category: Mathematics

Page:

View: 563

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.
Categories: Mathematics

Methods in Reaction Dynamics

Methods in Reaction Dynamics

36: J. Ugi, J. Dugundji, R. Kopp and D. Marquarding, Perspectives in Theoretical Stereochemistry. XVII, 247 pages. 1984. Vol. ... 69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions. VII, 128 pages. 1999. Vol. 70.

Author: W. Jakubetz

Publisher: Springer Science & Business Media

ISBN: 9783642565113

Category: Science

Page: 195

View: 496

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.
Categories: Science

Reaction and Molecular Dynamics

Reaction and Molecular Dynamics

Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999) A. Lagana, A. Riganelli. For information about Vols . ... 69 : W. Kliesch , A Mechanical String Model of Adiabatic Chemical Reactions .

Author: A. Lagana

Publisher: Springer Science & Business Media

ISBN: 3540412026

Category: Science

Page: 312

View: 525

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.
Categories: Science

Relativistic Theory of Atoms and Molecules III

Relativistic Theory of Atoms and Molecules III

36: J. Ugi, J. Dugundji, R. Kopp and D. Marquarding, Perspectives in Theoretical Stereochemistry. XVII, 247 pages. 1984. Vol. ... 69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions. VII, 128 pages. 1999. Vol. 70.

Author: Pekka Pyykkö

Publisher: Springer Science & Business Media

ISBN: 9783642518850

Category: Science

Page: 354

View: 995

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.
Categories: Science

Potential Energy Surfaces

Potential Energy Surfaces

Proceedings of the Mariapfarr Workshop in Theoretical Chemistry Alexander F. Sax ... 42: W. Duch, GRMS or Graphical Representation of Model Spaces. ... 69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions.

Author: Alexander F. Sax

Publisher: Springer Science & Business Media

ISBN: 9783642468797

Category: Science

Page: 233

View: 545

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.
Categories: Science

Molecular Quantum Similarity in QSAR and Drug Design

Molecular Quantum Similarity in QSAR and Drug Design

Lecture Notes in Chemistry For information about Vols. 1–32 Vol. ... 34: N.D. Epiotis, Unified Valence Bond Theory of Electronic Structure Applications. ... Vol.69: W. Kliesch, A Mechanical String Model of Adiabatic Chemical Reactions.

Author: R. Carbo-Dorca

Publisher: Springer Science & Business Media

ISBN: 9783642572739

Category: Science

Page: 123

View: 593

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.
Categories: Science