Applications of Density Functional Theory to Theoretical Organic Chemistry

Autor: Kirste, Burkhard

An overview of applications of density functional theory (KS/DZVP-GGA, demon2k, or B3LYP/6-311G(d,p), Gaussian 09) to a wide range of problems in theoretical organic chemistry with examples is given, namely thermodynamic properties, geometries (bullv

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http://www.omicsonline.com/open-access/applications-of-density-functional-theory-to-theoretical-organicchemistry-2150-3494-1000127.pdf

Continuous-wave electron spin resonance studies of porphyrin and porphyrin-quinone triplet states.

Autor: Kirste, Burkhard, Tian, Peizhu, Kalisch, Werner, Kurreck, Harry

Publikováno v: Journal of the Chemical Society, Perkin Transactions 2 (03009580); Dec1995, Issue 12, p2147-2152, 6p

Erstmaliqe ¹³C-ENDOR-Untersuchung eines organischen Triradikals im Quartettzustand; Synthese eines dreifach ¹³C-markierten Trisgalvinols.

Autor: Schubert, Klemens, Kirste, Burkhard, Kurreck, Hary

Publikováno v: Angewandte Chemie International Edition; 1983, Vol. 22 Issue S2, p128-139, 12p

Electron spin resonance and ENDOR reinvestigation of iminoxyl radicals from 1-halogenofluorenone oximes.

Autor: Kirste, Burkhard, Grothe, Klaus, Kurreck, Harry

Publikováno v: Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases; Oct1988, Vol. 84 Issue 10, p3267-3273, 7p

Electron paramagnetic resonance and ENDOR study of semiquinones in reversed micelles.

Autor: Niethammer, Dominique, Kirste, Burkhard, Kurreck, Harry

Publikováno v: Journal of the Chemical Society, Faraday Transactions; 10/7/1990, Vol. 86 Issue 19, p3191-3196, 6p