Publications

J. Kästner, and P. E. Blöchl. 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

R K. Zenn, E. Abad, and J. Kästner. 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

L. Nunes dos Santos Comprido, J. E. M. N. Klein, G. Knizia, J. Kästner, and A. S. K. Hashmi. 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

N. M. Mascarenhas, and J. Kästner. 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

J. Schimpl, H. M. Petrilli, and P. E. Blöchl. 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

J. Kästner. 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

T. Lamberts, P. K. Samanta, A. Köhn, and J. Kästner. 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

C. Grebner, J. Kästner, W. Thiel, and B. Engels. 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

Subhendu Roy, and Johannes Kästner. 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

J. Kästner. Umbrella integration with higher-order correction terms. J. Chem. Phys., (136):234102, 2012. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL