Aspects of Many-Body Effects in Molecules and Extended Systems

Aspects of Many-Body Effects in Molecules and Extended Systems
Author: Debashis Mukherjee
Publisher: Springer Science & Business Media
Total Pages: 551
Release: 2012-12-06
Genre: Science
ISBN: 3642613306

This volume features invited lectures presented in the workshop-cum-symposium on aspects of many-body effects in molecules and extended systems, Calcutta, February 1 - 10, 1988. The organizers invited leading experts to present recent developments of many-body methods as applied to molecules and condensed systems. The panorama portrayed is quite broad, but by no means exhaustive. The emphasis is undoubtedly on a "molecular point of view".

Relativistic Theory of Atoms and Molecules III

Relativistic Theory of Atoms and Molecules III
Author: Pekka Pyykkö
Publisher: Springer Science & Business Media
Total Pages: 362
Release: 2013-06-29
Genre: Science
ISBN: 3642518850

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.

The Effects of Relativity in Atoms, Molecules, and the Solid State

The Effects of Relativity in Atoms, Molecules, and the Solid State
Author: Stephen Wilson
Publisher: Springer Science & Business Media
Total Pages: 341
Release: 2012-12-06
Genre: Science
ISBN: 1461537029

Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.

Molecular Quantum Similarity in QSAR and Drug Design

Molecular Quantum Similarity in QSAR and Drug Design
Author: R. Carbo-Dorca
Publisher: Springer Science & Business Media
Total Pages: 138
Release: 2012-12-06
Genre: Science
ISBN: 3642572731

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.

Relativistic Theory of Atoms and Molecules II

Relativistic Theory of Atoms and Molecules II
Author: Pekka Pyykkö
Publisher: Springer Science & Business Media
Total Pages: 486
Release: 2012-12-06
Genre: Science
ISBN: 364251488X

Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.

Overlap Determinant Method in the Theory of Pericyclic Reactions

Overlap Determinant Method in the Theory of Pericyclic Reactions
Author: Robert Ponec
Publisher: Springer Science & Business Media
Total Pages: 135
Release: 2012-12-06
Genre: Science
ISBN: 3642468179

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.

Advances in Quantum Chemistry

Advances in Quantum Chemistry
Author:
Publisher: Academic Press
Total Pages: 401
Release: 1999-02-15
Genre: Science
ISBN: 0080582591

Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.