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Chemical Modelling
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed...
Nanostructures
Novel carbon allotropes, such as spherical fullerenes and nanotubes, have been added, in the last three decades, to the traditionally recognised diamond and graphite. Although fullerene C60 has been speculated about for a long time. A fullerene is, according to a classical definition, an all-carbon molecule consisting entirely of pentagons (exactly 12) and hexagons (n/2-10). Non-classical fullerene extensions to include rings of other sizes have been considered. Fullerenes are commonly synthesised by arc-discharge or laser ablation methods. Spherical fullerenes became nowadays parts of real chemistry: they can be functionalised or inserted in supramolecular assemblies.
Chemical Graph Theory
This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. Chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches.
Graph Energy
This book is about graph energy. The authors have included many of the important results on graph energy, such as the complete solution to the conjecture on maximal energy of unicyclic graphs, the Wagner-Heuberger’s result on the energy of trees, the energy of random graphs or the approach to energy using singular values. It contains an extensive coverage of recent results and a gradual development of topics and the inclusion of complete proofs from most of the important recent results in the area. The latter fact makes it a valuable reference for researchers looking to get into the field of graph energy, further stimulating it with occasional inclusion of open problems. The book provides a comprehensive survey of all results and common proof methods obtained in this field with an extensive reference section. The book is aimed mainly towards mathematicians, both researchers and doctoral students, with interest in the field of mathematical chemistry.
The Unitary Group for the Evaluation of Electronic Energy Matrix Elements
During the last thirty years, with the development of high speed electronic computers, methods have evolved, which permit an accurate and quantitative, ab initio determina tion of the electronic wavefunctions of atoms and molecules. Thus a detailed elucida tion of the electronic energy and structure of molecules has become possible using quantum mechanics directly. Ho\~ever, it is necessary, if such calculations are to yield accurate and reliable results, to include electron correlation explicitely, which requires in general . configuration mixing procedures with an extremely large 5 number of configurations, of the order of 10 configurations. With eigenvalue problems of this size, the limit...
Quantitative Logic and Soft Computing
The QL&SC 2012 is a major symposium for scientists, and practitioners all around the world to present their latest reseaches, results, ideas, developments and applications in such areas as quantitative logic, many-valued logic, fuzzy logic, quantification of software, artificial intelligence, fuzzy sets and systems and soft computing. This invaluable book provides a broad introduction to the fuzzy reasoning and soft computing. It is certain one should not go too far in approximation and optimization, and a certain degree must be kept in mind. This is the essential idea of quantitative logic and soft computing. The explanations in the book are complete to provide the necessary background material needed to go further into the subject and explore the research literature. It is suitable reading for graduate students. It provides a platform for mutual exchanges from top experts and scholars around the world in this field.
Qualitative Valence-Bond Descriptions of Electron-Rich Molecules: Pauling “3-Electron Bonds” and “Increased-Valence” Theory
This book provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for electron-rich molecules, with strong emphasis given to the valence-bond approach. Electron-rich molecules form an extremely large class of molecules, and the results of quantum mechanical studies from different laboratories indicate that qualitative valence-bond descriptions for many of these molecules are incomplete in so far as they usually omit "long-bond" Lewis structures from elementary descriptions of bonding. For example, the usual representation for the electronic structure of the ground-state for 03 involves resonance between the (+1 o and Until standard Lewis structures ~...
SCIENTIA MAGNA – International Book Series (vol. 13, no. 1)
Scientia Magna international book series are published in one or two volumes per year with more than 100 pages and over 1,000 copies.
