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

Alexander Denzel, and Johannes Kästner. Gaussian process regression for geometry optimization. J. Chem. Phys., (148)9:094114, 2018. [PUMA: chemie denzel from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Alexander Denzel, and Johannes Kästner. Gaussian Process Regression for Transition State Search. J. Chem. Theory Comput., (14):5777–5786, 2018. [PUMA: chemie denzel from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Jan Meisner, Thanja Lamberts, and Johannes Kästner. Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice Surface. ACS Earth Space Chem., (1):399-410, 2017. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Suman Sen, Wolfgang Frey, Jan Meisner, Johannes Kästner, and Micheal R. Buchmeiser. An Anionic Molybdenum Amidato Bisalkyl Alkylidyne Complex. J. Organomet. Chem., (799):223-225, 2015. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. Meisner, J. B. Rommel, and J. Kästner. Kinetic Isotope Effects Calculated with the Instanton Method. J. Comput. Chem., (32):3456, 2011. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Maike Lenz, Jan Meisner, Leann Quertinmont, Stefan Lutz, Johannes Kästner, and Bettina M. Nestl. Asymmetric Ketone Reduction by Imine Reductases. ChemBioChem, (18)3:253-256, 2017. [PUMA: asymmetric biocatalysis, carbonyl catalysis, chemie compounds, from:alexanderdenzel kaestner kästner meisner promiscuity, reduction stuttgart theochem theoretische] URL

M. U. Bohner, J. Meisner, and J. Kästner. A Quadratically-Converging Nudged Elastic Band Optimizer. J. Chem. Theory Comput., (9):3498-3504, 2013. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Stefan Rieckhoff, Jan Meisner, Johannes Kästner, Wolfgang Frey, and R Peters. Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement. Angew. Chem. Int. Ed., (57)5:1404-1408, 2018. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. E. M. N. Klein, G. Knizia, B. Miehlich, J. Kästner, and B. Plietker. Fe or Fe–NO Catalysis? A Quantum Chemical Investigation of the ［Fe(CO)₃(NO)］⁻-Catalyzed Cloke—Wilson Rearrangement. Chem. Eur. J., (20):7254-7257, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, and Johannes Kästner. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium. J. Phys. Chem. A, (121):9736-9741, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL