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By Martin Kaupp, Michael B?hl, Vladimir G. Malkin
This can be the 1st publication to give the required quantum chemical equipment for either resonance varieties in a single convenient quantity, emphasizing the the most important interrelation among NMR and EPR parameters from a computational and theoretical aspect of view.
right here, readers are given a extensive evaluate of the entire pertinent subject matters, comparable to easy thought, methodic issues, benchmark effects and purposes for either spectroscopy equipment in such fields as biochemistry, bioinorganic chemistry in addition to with diversified substance periods, together with fullerenes, zeolites and transition steel compounds. The chapters were written by way of prime specialists in a given zone, yet with a much wider viewers in mind.
the result's the traditional reference at the subject, serving as a advisor to the easiest computational tools for any given challenge, and is therefore an crucial instrument for scientists utilizing quantum chemical calculations of NMR and EPR parameters.
essential for all chemists, physicists, biologists and fabrics scientists who desire to increase their learn through quantum chemical calculations of magnetic resonance info, yet who're no longer unavoidably experts in those tools or their functions. moreover, experts in a single of the subdomains of this huge box could be thankful to discover the following an outline of what lies past their very own region of concentration.
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Extra info for Calculation of NMR and EPR parameters : theory and applications
Sample text
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