Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory. J. Am. Chem. Soc., (129):2998, 2007. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase. J. Phys. Chem. B, (119):3678-3686, 2015. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
The Stabilizing Effects in Gold Carbene Complexes. Angew. Chem. Int. Ed., (54):10336-10340, 2015. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?. BMC Struct. Biol., (12):8, 2012. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Nitrogen Binding to the FeMo-Cofactor of Nitrogenase. J. Am. Chem. Soc., (125):15772, 2003. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Theory and Simulation of Atom Tunneling in Chemical Reactions. WIREs Comput. Mol. Sci., (4):158, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H₂O₂ → H₂O + OH. Phys. Chem. Chem. Phys., (18):33021-33030, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
A new Tabu-Search based algorithm for solvation of proteins. J. Chem. Theory Comput., (9):814, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage. Chem. Eur. J., (23):8949–8962, 2017. [PUMA: reaction theoretische stuttgart metalloenzymes, dioxygen, chemie kaestner from:alexanderdenzel kästner non-heme, mechanism dioxygenase, theochem] URL
Umbrella integration with higher-order correction terms. J. Chem. Phys., (136):234102, 2012. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL