Publications

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