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Priv.-Doz. B. Kirste

Priv.-Doz. B. Kirste Institute of Chemistry and Biochemistry - Organic Chemistry
Freie Universität Berlin

Takustr. 3
D-14195 Berlin

- retired -



E-Mail: kirste(at)chemie.fu-berlin.de

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Keywords

Theoretical organic chemistry, application of density functional theory (DFT) to problems of organic chemistry, computer applications in chemistry, magnetic resonance (EPR, ENDOR, NMR), information systems

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Abstract

Theoretical Organic Chemistry − application of density functional theory (DFT) to problems of organic chemistry: structures, reactions, calculation of EPR and NMR parameters.

Former research activities were focused on the application of magnetic resonance methods for the investigation of the spatial and electronic structure of organic molecules as well as of aggregates (liquid-crystalline solutions, reversed micelles) in combination with quantum-chemical calculations and molecular modelling studies. Computer programs for chemical applications are developed, particularly for the automated analysis of magnetic resonance spectra. Among further projects, information systems and chemical data bases shall be mentioned.




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2 Mar 2017:

 
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