Publications

Danna Qasim, Gleb Fedoseev, Thanja Lamberts, Ko-Ju Chuang, Jiao He, Sergio Ioppolo, Johannes Kästner, and Harold Linnartz. Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions. ACS Earth Space Chem., (3)6:986-999, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, and Johannes Kästner. The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone. Astrophys. J., (878)2:80, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, and Johannes Kästner. Formation of Acetaldehyde on CO-Rich Ices. ACS Earth Space Chem., (3)6:958-963, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Ewa Anna Oprzeska-Zingrebe, Miriam Kohagen, Johannes Kästner, and Jens Smiatek. Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies. Eur. Phys. J. - S. T., (227)14:1665--1679, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Christian Holm, Thomas Ertl, Siegfried Schmauder, Johannes Kästner, and Joachim Gross. Particle methods in natural science and engineering. Eur. Phys. J. - S. T., (227)14:1493--1499, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Germán Molpeceres, Albert Rimola, Cecilia Ceccarelli, Johannes Kästner, Piero Ugliengo, and Belén Maté. Silicate-mediated interstellar water formation: a theoretical study. Monthly Notices of the Royal Astronomical Society, (482)4:5389-5400, November 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Daniel Brodbeck, Sonia Álvarez-Barcia, Jan Meisner, Florian Broghammer, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, and René Peters. Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source. Chem. Eur. J., (25):1515-1524, 2019. [PUMA: EXC310 chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Jan Meisner, Johannes Karwounopoulos, Patrick Walther, Johannes Kästner, and Stefan Naumann. The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights. Molecules, (23):432, 2018. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Andreas Löhle, and Johannes Kästner. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble. J. Chem. Theory Comput., (14):5489-5498, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Miranda-Rojas, I. Fernandez, J. Kästner, A. Toro-Labbé, and F. Mendizábal. Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase. ChemCatChem, (10):1052, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Viktor Zaverkin, Thanja Lamberts, Max N. Markmeyer, and Johannes Kästner. Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium. Astron. Astrophys., (617):A25, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Sean R. McConnell, and Johannes Kästner. Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates. J. Comput. Chem., (40):866-874, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Meisner, and J. Kästner. Reaction Rates and Kinetic Isotope Effects of H₂ + OH → H₂O + H. J. Chem. Phys., (144):174303, 2016. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. B. Rommel, T. P. M. Goumans, and J. Kästner. Locating instantons in many degrees of freedom. J. Chem. Theory Comput., (7):690, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and W. Thiel. Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: ``Umbrella Integration''. J. Chem. Phys., (123):144104, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

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]

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

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

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

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

S Álvarez-Barcia, P Russ, J Kästner, and T Lamberts. Hydrogen transfer reactions of interstellar complex organic molecules. Mon. Not. R. Astron. Soc., (479)2:2007-2015, 2018. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

N. M. Mascarenhas, and J. Kästner. How maltose influences structural changes to bind to maltose-binding protein: Results from umbrella sampling simulation. Proteins, (81):185, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

L. Song, and J. Kästner. Formation of the prebiotic molecule NH₂CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations. Phys. Chem. Chem. Phys., (18):29278-29285, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

M. U. Bohner, and J. Kästner. An algorithm to find minimum free-energy paths using umbrella integration. J. Chem. Phys., (137):034105, 2012. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner. Umbrella integration in two or more reaction coordinates. J. Chem. Phys., (131):034109, 2009. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

H. M. Senn, J. Kästner, J. Breidung, and W. Thiel. Finite-temperature effects in enzymatic reactions – Insights from QM/MM free-energy simulations. Can. J. Chem., (87):1322, 2009. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and P. E. Blöchl. Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory. Inorg. Chem., (44):4568, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Sean R. McConnell, Andreas Löhle, and Johannes Kästner. Rate constants from instanton theory via a microcanonical approach. J. Chem. Phys., (146):074105, AIP Publishing, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and P. E. Blöchl. Towards an Understanding of the Workings of Nitrogenase from DFT Calculations.. ChemPhysChem, (6):1724, 2005. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. E. M. N. Klein, B. Miehlich, J. Kästner, and B. Plietker. Carbonylation of alkyl halides with ［Fe(CO)₃(NO)］⁻: in silico identification of a common intermediate. Dalton Trans., (42):7519, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, S. Thiel, H. M. Senn, P. Sherwood, and W. Thiel. Exploiting QM/MM Capabilities in Geometry Optimization: a Microiterative Approach Using Electrostatic Embedding. J. Chem. Theory Comput., (3):1064, 2007. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

T. P. M. Goumans, C. R. A. Catlow, W. A. Brown, J. Kästner, and P. Sherwood. An embedded cluster study of the formation of water on interstellar dust grains. Phys. Chem. Chem. Phys., (11):5431, 2009. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, and Johannes Kästner. Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction. Astrophys. J., (846):43, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

S. Álvarez-Barcia, J. R. Flores, and J Kästner. Tunneling Above the Crossover Temperature. J. Phys. Chem. A, (118):78, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and P. Sherwood. Superlinearly converging dimer method for transition state search. J. Chem. Phys., (128):014106, 2008. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

E. Abad, J. B. Rommel, and J. Kästner. Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase. J. Biol. Chem., (289):13726-13738, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Jan Meisner, Max N. Markmeyer, Matthias U. Bohner, and Johannes Kästner. Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory. Phys. Chem. Chem. Phys., (19)34:23085-23094, The Royal Society of Chemistry, 2017. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

S. Álvarez-Barcia, M.-S. Russ, J. Meisner, and J. Kästner. Atom tunnelling in the reaction NH₃⁺ + H₂ → NH₄⁺ + H and its astrochemical relevance. Faraday Disc., (195):69-80, 2016. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Maximilian Koy, Iris Elser, Jan Meisner, Wolfgang Frey, Klaus Wurst, Johannes Kästner, and Michael R. Buchmeiser. High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity. Chemistry — A European Journal, (23)61:15484-15490, 2017. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Jan Meisner, and Johannes Kästner. Dual-Level Approach to Instanton Theory. J. Chem. Theory Comput., (14):1865-1872, 2018. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

Daniel Brodbeck, Florian Broghammer, Jan Meisner, Julian Klepp, Delphine Garnier, Wolfgang Frey, Johannes Kästner, and Ren\´e Peters. An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes. Angew. Chem. Int. Ed., (56):4056–4060, 2017. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. Meisner, and J. Kästner. Atom-Tunneling in Chemistry. Angew. Chem. Int. Ed., (55):5400-5413, 2016. [PUMA: chemie from:alexanderdenzel imported kaestner kästner meisner stuttgart theochem theoretische] URL

J. B. Rommel, Y. Liu, H.-J. Werner, and J. Kästner. Role of Tunneling in the Enzyme Glutamate Mutase. J. Phys. Chem. B, (116):13682, 2012. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

M. U. Bohner, J. Zeman, J. Smiatek, A. Arnold, and J. Kästner. Nudged-elastic band used to find reaction coordinates based on the free energy. J. Chem. Phys., (140):074109, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Kästner, and P. Sherwood. The ribosome catalyses peptide bond formation by providing high ionic strength. Mol. Phys., (108):293, 2010. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

E. Abad, R. K. Zenn, and J. Kästner. Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations. J. Phys. Chem. B, (117):14238-14246, 2013. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

P. E. Blöchl, C. J. Först, and J. Schimpl. Projector augmented wave method: ab initio molecular dynamics with full wave functions. Bull. Mater. Sci., (26):33, 2003. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

A. M. Cooper, and J. Kästner. Averaging Techniques for Reaction Barriers in QM/MM Simulations. ChemPhysChem, (15):3264-3269, 2014. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

T. Lamberts, G. Fedoseev, J. Kästner, S. Ioppolo, and H. Linnartz. Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH₄ + OH studied through isotope-substituted analogs. Astron. Astrophys., (599):A132, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

C. J. Tynan, S. K. Roberts, D. J. Rolfe, D. T. Clarke, H. H. Loeffler, J. Kästner, M. D. Winn, P. J. Parker, and M. Martin-Fernandez. Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry. Mol. Cell. Biol., (31):2241, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem]

L. Nunes dos Santos Comprido, Johannes E. M. N. Klein, Gerald Knizia, Johannes Kästner, and A. Stephen K. Hashmi. Gold(I) vinylidene complexes as reactive intermediates and their tendency to pi-backbond. Chem. Eur. J., (22):2892-2895, 2016. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

T. P. M. Goumans, and J. Kästner. Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling. J. Phys. Chem. A, (115):10767, 2011. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

L. Song, and J. Kästner. Tunneling rate constants for H₂CO + H on amorphous solid water surfaces. Astrophys. J., (850):118, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

H. Kobayashi, H. Hidaka, T. Lamberts, T. Hama, H. Kawakita, J. Kästner, and N. Watanabe. Hydrogenation and Deuteration of C₂H₂ and C₂H₄ on Cold Grains: A Clue to the Formation Mechanism of C₂H₆ with Astronomical Interest. Astrophys. J., (837):155, 2017. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL