Bøger i Wiley Series in Theoretical Chemistry serien

The electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.

An update of Theory of Molecular Interactions, Intermolecular Interactions has been completely rewritten to contain all mathematical apparatus needed for its study, as well as a description of principal quantum-mechanical and quantum-chemical methods applied to many-electron systems.

On the premise that the study of metal clusters has now reached a level of maturity where no major breakthroughs or spectacular new results are expected in the foreseeable future, this book, therefore, reviews the late-1990s state of knowledge of the subject.

Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices. This work covers this topic.

Molecular modeling is the application of mathematical models to molecules in order to study their structure. The majority of molecular modeling is now performed using computer programs and is a valuable tool for chemists, materials scientist, biochemists and chemical physicists.

This book provides a brief introduction to the basic concepts of electron transfer and its historical development, followed by a discussion of specific charge transfer effects.

This text provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined.

Quantum mechanical methods are increasingly being used to calculate and predict the behaviour of molecules. This text seeks to provide an insight into modern quantum mechanical methods, like ab initio and density functional theory, used in theoretical chemistry.