Publications

Toru Shiozaki, and Hans Joachim Werner. Multireference explicitly correlated F12 theories. Mol. Phys., (111)5:607–630, 2013. [PUMA: werner configuration methods,multireference perturbation correlation,internal theoretische CASPT2,F12,MRCI,explicit contraction,multireference stuttgart chemie from:alexanderdenzel interaction,multireference theochem theory] URL

Frederik Claeyssens, Jeremy N. Harvey, Frederick R. Manby, Ricardo A. Mata, Adrian J. Mulholland, Kara E. Ranaghan, Martin Schütz, Stephan Thiel, Walter Thiel, and Hans Joachim Werner. High-accuracy computation of reaction barriers in enzymes. Angew. Chemie - Int. Ed., (45)41:6856–6859, October 2006. [PUMA: Ab mechanisms,Transition-state werner calculations,Enzyme calculations,Reaction theoretische stuttgart chemie catalysis,QM/MM from:alexanderdenzel initio theochem theory] URL

Guntram Rauhut, Andrzej A. Jarzfcki, and Peter Pulay. Density functional based vibrational study of conformational isomers: molecular rearrangement of benzofuroxan. J. Comput. Chem., (18)4:489–500, 1997. [PUMA: chemie Benzofuroxan,Density (DFT),Nitrosobenzene,Orf/io-dinitrosobenzene,Tautomerism,Vibrational functional from:alexanderdenzel rauhut theoretische stuttgart spectra theochem theory] URL