Calculation of NMR and EPR parameters : theory and by Martin Kaupp, Michael B?hl, Vladimir G. Malkin

By Martin Kaupp, Michael B?hl, Vladimir G. Malkin

This is often the 1st publication to offer the mandatory quantum chemical equipment for either resonance forms in a single convenient quantity, emphasizing the the most important interrelation among NMR and EPR parameters from a computational and theoretical aspect of view.
the following, readers are given a extensive review of all of the pertinent themes, comparable to uncomplicated conception, methodic issues, benchmark effects and purposes for either spectroscopy tools in such fields as biochemistry, bioinorganic chemistry in addition to with assorted substance sessions, together with fullerenes, zeolites and transition steel compounds. The chapters were written by means of prime specialists in a given region, yet with a much wider viewers in mind.
the result's the traditional reference at the subject, serving as a consultant to the simplest computational equipment for any given challenge, and is therefore an essential software for scientists utilizing quantum chemical calculations of NMR and EPR parameters.
a must have for all chemists, physicists, biologists and fabrics scientists who desire to increase their learn via quantum chemical calculations of magnetic resonance info, yet who're now not inevitably experts in those equipment or their purposes. in addition, experts in a single of the subdomains of this vast box may be thankful to discover right here an outline of what lies past their very own region of concentration.

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