Perspectives in Theoretical Stereochemistry

Perspectives in Theoretical Stereochemistry

Author: I. Ugi

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 270

ISBN-13: 3642932665

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Stereochemistry is the part of chemistry that relates observable prop erties of chemical compounds to the structure of their molecules, i. e. the relative spatial arrangement of their constituent atoms. In classical stereochemistry, the spatial arrangements relevant for interpreting and predicting a given chemical property are customarily described by geometric features/ symmetries in some suitably chosen rigid model of the molecule The solution of stereochemical problems involving single molecular species is the danain of the geometry based approaches, such as the methods of classical stereochemistry, molecular mechanics and quantum chemistry. The molecules of a pure chemical compound form generally an ensemble of molecular individuals that differ in geometry and energy. Thus it is generally impossible to represent a chemical compund adequately by the geo metry of a rigid molecular model. In modern stereochemistry it is often necessary to analyze molecular relation within ensembles and families of stereoisomers and permutation isomers, including molecules whose geometric features are changing with time. Accordingly, there is definitely a need for new types of ideas, concepts, theories and techniques that are usable beyond the scope of customary methodology. This is why the present text was written.


Mathematical Stereochemistry

Mathematical Stereochemistry

Author: Shinsaku Fujita

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-09-20

Total Pages: 607

ISBN-13: 3110728338

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Chirality and stereogenicity are closely related concepts and their differentiation and description is still a challenge in chemoinformatics. In his 2015 book, Fujita developed a new stereoisogram approach that provided theoretical framework for mathematical aspects of modern stereochemistry. This new edition includes a new chapter on Computer-Oriented Representations developed by the author based on Groups, Algorithms, Programming (GAP) system.


Methods in Reaction Dynamics

Methods in Reaction Dynamics

Author: W. Jakubetz

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 206

ISBN-13: 3642565115

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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.


Reduced Density Matrices

Reduced Density Matrices

Author: A.J. Coleman

Publisher: Springer Science & Business Media

Published: 2000-04-14

Total Pages: 300

ISBN-13: 9783540671480

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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.


Mathematical Models and Methods for Ab Initio Quantum Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Author: M. Defranceschi

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 247

ISBN-13: 3642572375

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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.


Reaction and Molecular Dynamics

Reaction and Molecular Dynamics

Author: A. Lagana

Publisher: Springer Science & Business Media

Published: 2000-11-27

Total Pages: 334

ISBN-13: 9783540412021

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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.


Stereochemistry of Coordination Compounds

Stereochemistry of Coordination Compounds

Author: Alexander von Zelewsky

Publisher: John Wiley & Sons

Published: 1996-06-03

Total Pages: 272

ISBN-13: 9780471955993

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This well-illustrated and well-referenced book provides a systematic introduction to the modern aspects of the topographical stereochemistry of coordination compounds, which are made up of metal ions surrounded by other non-metal atoms, ions and molecules.


Symmetry

Symmetry

Author: István Hargittai

Publisher: Elsevier

Published: 2014-05-23

Total Pages: 1068

ISBN-13: 1483149528

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International Series in Modern Applied Mathematics and Computer Science, Volume 10: Symmetry: Unifying Human Understanding provides a tremendous scope of "symmetry, covering subjects from fractals through court dances to crystallography and literature. This book discusses the limits of perfection, symmetry as an aesthetic factor, extension of the Neumann-Minnigerode-Curie principle, and symmetry of point imperfections in solids. The symmetry rules for chemical reactions, matching and symmetry of graphs, mosaic patterns of H. J. Woods, and bilateral symmetry in insects are also elaborated. This text likewise covers the crystallographic patterns, Milton's mathematical symbol of theodicy, symmetries of soap films, and gapon formalism. This volume is a good source for researchers and specialists concerned with symmetry.


Theoretical Chemistry Accounts

Theoretical Chemistry Accounts

Author: Christopher Cramer

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 205

ISBN-13: 3662104210

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For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.