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Computational Spectroscopy: Methods, Experiments and Applications

Jorg Grunenberg (Editor)
ISBN: 978-3-527-32649-5
432 pages
December 2010
Computational Spectroscopy: Methods, Experiments and Applications (3527326499) cover image
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance.
In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state.
With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
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NMR Spectroscopy
ESR Spectroscopy
IR Spectroscopy
UV Spectroscopy, TDDFT
THz Spectroscopy
Parity Violation
Vibrational CD
Electronic CD
Computational Spectroscopy in Inorganic Chemistry
Computational Spectroscopy in Bioinorganic Chemistry
Solid Water Clusters
Small Water Clusters
Calculation of Vibration-Rotation Spectra
Computational Spectroscopy of Proteins
Computational Spectroscopy of DNA
NMR Spectroscopy
ESR Spectroscopy
IR Spectroscopy
UV Spectroscopy, TDDFT
THz Spectroscopy
Parity Violation
Vibrational CD
Electronic CD
Computational Spectroscopy in Inorganic Chemistry
Computational Spectroscopy in Bioinorganic Chemistry
Solid Water Clusters
Small Water Clusters
Calculation of Vibration-Rotation Spectra
Computational Spectroscopy of Proteins
Computational Spectroscopy of DNA
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Jörg Grunenberg studied chemistry at the University Erlangen-Nürnberg.
After his doctorate he moved to the Technische Universität Braunschweig and is now head of the scientific computing section at the Institute of Organic Chemistry. His interests are the in silico prediction of molecular spectroscopic properties, the quantification of covalent and non-covalent interactions, and molecular recognition in general. He is author and co-author of more than 80 original papers and book chapters on computational chemistry.
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