Publications

Max N Markmeyer, Thanja Lamberts, Jan Meisner, and Johannes Kästner. HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid. Mon. Not. R. Astron. Soc., (482)1:293-300, 2019. [PUMA: EXC310 chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

P. E. Blöchl, J. Kästner, and C. J. Först. Handbook of Materials Modeling. In R. Catlow, H. Shercliff, and S. Yip (Eds.), Kluwer Academic Publishers, 2004. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische]

Laura Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi. On the Accessible Reaction Channels of Vinyl Gold(I) Species: π-and σ-Pathways. Chem. Eur. J., (23):10901–10905, 2017. [PUMA: catalysis, theoretische stuttgart chemistry, gold chemie allyldeauration, kaestner protodeauration from:alexanderdenzel kästner alkenes, computational theochem] URL

S. Metz, J. Kästner, A. A. Sokol, T. W. Keal, and P. Sherwood. ChemShell—a modular software package for QM/MM simulations. WIREs Comput. Mol. Sci., (4):101-110, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner. Umbrella Sampling. WIREs Comput. Mol. Sci., (1):932, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, H. M. Senn, S. Thiel, N. Otte, and W. Thiel. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. J. Chem. Theory Comput., (2):452, 2006. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

P. P. Hallmen, and J. Kästner. N₂ binding to the FeMo-cofactor of nitrogenase. Z. Anorg. Allg. Chem., (641):118, 2015. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

April M. Cooper, Philipp P. Hallmen, and Johannes Kästner. Potential energy surface interpolation with neural networks for instanton rate calculations. J. Chem. Phys., (148):094106, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood. DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations. J. Phys. Chem. A, (113):11856-11865, 2009. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner. The Path Length Determines the Tunneling Decay of Substituted Carbenes. Chem. Eur. J., (19):8207-8212, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Álvarez-Barcia, and J. Kästner. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations. J. Phys. Chem. B, (121):5347-5354, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, S. Hemmen, and P. E. Blöchl. Activation and Protonation of Dinitrogen at the FeMo-Cofactor of Nitrogenase. J. Chem. Phys., (123):074306, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Roy, and J. Kästner. Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations. Angew. Chem. Int. Ed., (55)3:1168-1172, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. B. Rommel, and J. Kästner. The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations. J. Am. Chem. Soc., (133):10195, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and W. Thiel. Analysis of the statistical error in umbrella sampling simulations by umbrella integration. J. Chem. Phys., (124):234106, 2006. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, H. H. Loeffler, S. K. Roberts, M. L. Martin-Fernandez, and M. D. Winn. Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics. J. Struct. Biol., (167):117, 2009. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. B. Rommel, and J. Kästner. Adaptive Integration Grids in Instanton Theory Improve the Numerical Accuracy at Low Temperature. J. Chem. Phys., (134):184107, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

T. P. M. Goumans, and J. Kästner. Hydrogen-Atom Tunneling Could Contribute to H₂ Formation in Space. Angew. Chem. Int. Ed., (49):7350-7352, 2010. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Sebastian Miranda-Rojas, Richard Salazar-Molina, Johannes Kästner, Ramiro Arratia-Perez, and Fernando Mendizabal. Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials. RSC Adv., (6)6:4458-4468, The Royal Society of Chemistry, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

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