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This book is intended to collect in one place as much information as possible on the use of EPR spectroscopy in the analysis of systems in which two or more spins are magnetically coupled. This is a field where research is very active and chemists are elbow-to-elbow with physicists and biologists in the forefront. Here, as in many other fields, the contributions coming from different disciplines are very important, but for active researchers it is sometimes difficult to follow the literature, due to differences in languages, and sources which are familiar to, e. g. , a physicist, are exotic to a chemist. Therefore, an effort is needed in order to provide a unitary description of the many different phenomena which are collected under the title. In order to define the arguments which are treated, it is useful to state clearly what is not contained here. So we do not treat magnetic phenomena in conductors and we neglect ferro- and antiferromagnetic resonance. The basic foundations of EPR spectroscopy are supposed to be known by the reader, while we introduce the basis of magnetic interactions between spins. In the first two chapters we review the foundations of exchange interactions, trying to show how the magnetic parameters are bound to the electronic structure of the interacting centers.
Del 1 - Recent Advances In Computational Chemistry
Recent Advances In Density Functional Methods, Part Iii
Inbunden, Engelska, 2002
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In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.