Computational Quantum Chemistry ― Molecular Structure and Properties in Silico

Metabolomics is an emerging field and this is the first book to present chromatographic techniques in metabolomics in a fundamental way. Sample preparation and quality control are crucial aspects which are described in detail. Uniquely, guidelines for the selection of appropriate methodology are also provided. The book covers the chromatographic techniques, such as liquid chromatography, gas chromatography, comprehensive two-dimensional gas chromatography and electrochromatographic techniques utilised in metabolomics.The book presents computational electronic structure theory as practised in terms of ab initio wavefunction methods and density functional approaches. A significant part of the book is devoted to the evaluation of a wide range of molecular properties and includes relativistic effects.

Principal sections give an overview of the stages involved in carrying out computational studies and the theoretical background required to perform such studies. Each principal section will be followed by several subsections which will give much greater detail about the theoretical background. Thus, the book is of value to final year undergraduates, who could use the principal sections to obtain a workable introduction to the various topics and understand the components of a computational undergraduate project. By contrast a researcher may wish to go directly to the detail.