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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...
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.
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.
Periodic Nanostructures
These tiny structures could offer architectural designs for the cities of the future. The authors explore the foam-like carbon structures, which relate to ‘schwarzites’ and which are infinite periodic minimal surfaces of negative curvature. They show that the periodicity of close repeat units of such structures is evident not only in these formations but also in all of the carbon allotropes. The text provides literature and data on the field of nanostructure periodicity and the authors’ own results on nanostructure building and energy calculations.
From Chemical Topology to Three-Dimensional Geometry
Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.
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
Building on the background of graph theory provided in the first volume of the series, presents a detailed examination of the role of graph theory in the study of chemical kinetics, reaction mechanisms, and quantitative structure-activity relations, in a manner useful to theoretical chemists. Among the topics are heterogeneous catalytic reactions, the classification and coding of chemical reaction mechanisms, the mechanist's description of chemical processes as it relates to aromaticity, and using operator networks to interpret evolutionary interrelations between chemical entities. Annotation copyright by Book News, Inc., Portland, OR
