Publications

Qasim, D., Fedoseev, G., Lamberts, T., Chuang, K.-J., He, J., Ioppolo, S., Kästner, J., & Linnartz, H. “Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions.” ACS Earth Space Chem. 3, 986–999 (2019)

Brodbeck, D., Álvarez-Barcia, S., Meisner, J., Broghammer, F., Klepp, J., Garnier, D., Frey, W., Kästner, J., & Peters, R. “Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source.” Chem. Eur. J. 25, 1515–1524 (2019)

Álvarez-Barcia, Sonia, & Kästner, J. “Copper coordination in formylglycine generating enzymes.” Eur. Phys. J. Spec. Top. 227, 1657--1664 (2019)

Lamberts, Thanja, Markmeyer, M. N., Kolb, F. J., & Kästner, J. “Formation of Acetaldehyde on CO-Rich Ices.” ACS Earth Space Chem. 3, 958–963 (2019)

Mitsuta, Y., Kästner, J., Yamanaka, S., Kawakami, T., & Okumura, M. “Free energy reaction root mapping of alanine tripeptide in water.” Mol. Phys. 117, 2284–2292 (2019)

Denzel, A., Haasdonk, B., & Kästner, J. “Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.” J. Phys. Chem. A 123, 9600–9611 (2019)

Markmeyer, M. N., Lamberts, T., Meisner, J., & Kästner, J. “HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid.” Mon. Not. R. Astron. Soc. 482, 293–300 (2019)

McConnell, S. R., & Kästner, J. “Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates.” J. Comput. Chem. 40, 866–874 (2019)

Cooper, April M., & Kästner, J. “Low-Temperature Kinetic Isotope Effects in CH₃OH + H → CH₂OH + H₂ Shed Light on the Deuteration of Methanol in Space.” J. Phys. Chem. A 123, 9061–9068 (2019)

Elser, I., Groos, J., Hauser, P. M., Koy, M., van der Ende, M., Wang, D., Frey, W., Wurst, K., Meisner, J., Ziegler, F., Kästner, J., & Buchmeiser, M. R. “Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes.” Organometallics 38, 4133–4146 (2019)

Holm, C., Ertl, T., Schmauder, S., Kästner, J., & Gross, J. “Particle methods in natural science and engineering.” Eur. Phys. J. - S. T. 227, 1493--1499 (2019)

Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209–2218 (2019)

Shingledecker, C. N., Álvarez-Barcia, S., Korn, V. H., & Kästner, J. “The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone.” Astrophys. J. 878, 80 (2019)

Meisner, J., Kamp, I., Thi, W.-F., & Kästner, J. “The role of atom tunneling in gas-phase reactions in planet-forming disks.” Astron. Astrophys. 627, A45 (2019)

Oprzeska-Zingrebe, E. A., Kohagen, M., Kästner, J., & Smiatek, J. “Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies.” Eur. Phys. J. - S. T. 227, 1665--1679 (2019)

Meisner, Jan, Hallmen, P. P., Kästner, J., & Rauhut, G. “Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃⁺—Rg (Rg = He, Ne, Ar, Kr).” J. Chem. Phys. 150, 084306 (2019)

Löhle, A., & Kästner, J. “Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble.” J. Chem. Theory Comput. 14, 5489–5498 (2018)

Rieckhoff, S., Meisner, J., Kästner, J., Frey, W., & Peters, R. “Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement.” Angew. Chem. Int. Ed. 57, 1404–1408 (2018)

Meisner, Jan, & Kästner, J. “Dual-Level Approach to Instanton Theory.” J. Chem. Theory Comput. 14, 1865–1872 (2018)

Denzel, A., & Kästner, J. “Gaussian process regression for geometry optimization.” J. Chem. Phys. 148, 094114 (2018)

Denzel, A., & Kästner, J. “Gaussian Process Regression for Transition State Search.” J. Chem. Theory Comput. 14, 5777–5786 (2018)

Álvarez-Barcia, S, Russ, P., Kästner, J., & Lamberts, T. “Hydrogen transfer reactions of interstellar complex organic molecules.” Mon. Not. R. Astron. Soc. 479, 2007–2015 (2018)

Cooper, April M., Hallmen, P. P., & Kästner, J. “Potential energy surface interpolation with neural networks for instanton rate calculations.” J. Chem. Phys. 148, 094106 (2018)

Molpeceres, G., Rimola, A., Ceccarelli, C., Kästner, J., Ugliengo, P., & Maté, B. “Silicate-mediated interstellar water formation: a theoretical study.” Monthly Notices of the Royal Astronomical Society 482, 5389–5400 (2018)

Meisner, Jan, Karwounopoulos, J., Walther, P., Kästner, J., & Naumann, S. “The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights.” Molecules 23, 432 (2018)

Zaverkin, V., Lamberts, T., Markmeyer, M. N., & Kästner, J. “Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium.” Astron. Astrophys. 617, A25 (2018)

Miranda-Rojas, S., Fernandez, I., Kästner, J., Toro-Labbé, A., & Mendizábal, F. “Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase.” ChemCatChem 10, 1052 (2018)

Brodbeck, D., Broghammer, F., Meisner, J., Klepp, J., Garnier, D., Frey, W., Kästner, J., & Peters, R. “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)

Lenz, M., Meisner, J., Quertinmont, L., Lutz, S., Kästner, J., & Nestl, B. M. “Asymmetric Ketone Reduction by Imine Reductases.” ChemBioChem 18, 253–256 (2017)

Álvarez-Barcia, S., & Kästner, J. “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)

Meisner, Jan, Lamberts, T., & Kästner, J. “Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice Surface.” ACS Earth Space Chem. 1, 399–410 (2017)

Roy, Subhendu, & Kästner, J. “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)

Meisner, Jan, Markmeyer, M. N., Bohner, M. U., & Kästner, J. “Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.” Phys. Chem. Chem. Phys. 19, 23085–23094 (2017)

Koy, M., Elser, I., Meisner, J., Frey, W., Wurst, K., Kästner, J., & Buchmeiser, M. R. “High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity.” Chemistry — A European Journal 23, 15484–15490 (2017)

Kobayashi, H., Hidaka, H., Lamberts, T., Hama, T., Kawakita, H., Kästner, J., & Watanabe, N. “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)

Lamberts, T., Fedoseev, G., Kästner, J., Ioppolo, S., & Linnartz, H. “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)

Lamberts, Thanja, & Kästner, J. “Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction.” Astrophys. J. 846, 43 (2017)

McConnell, S., & Kästner, J. “Instanton rate constant calculations close to and above the crossover temperature.” J. Comput. Chem. 38, 2570–2580 (2017)

Nunes dos Santos Comprido, Laura, Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “On the Accessible Reaction Channels of Vinyl Gold(I) Species: π-and σ-Pathways.” Chem. Eur. J. 23, 10901–10905 (2017)

McConnell, S. R., Löhle, A., & Kästner, J. “Rate constants from instanton theory via a microcanonical approach.” J. Chem. Phys. 146, 074105 (2017)

Song, L., & Kästner, J. “Tunneling rate constants for H₂CO + H on amorphous solid water surfaces.” Astrophys. J. 850, 118 (2017)

Lamberts, Thanja, & Kästner, J. “Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium.” J. Phys. Chem. A 121, 9736–9741 (2017)

Álvarez-Barcia, S., Russ, M.-S., Meisner, J., & Kästner, J. “Atom tunnelling in the reaction NH₃⁺ + H₂ →  NH₄⁺ + H and its astrochemical relevance.” Faraday Disc. 195, 69–80 (2016)

Meisner, J., & Kästner, J. “Atom-Tunneling in Chemistry.” Angew. Chem. Int. Ed. 55, 5400–5413 (2016)

Song, L., & Kästner, J. “Formation of the prebiotic molecule NH₂CHO on  astronomical amorphous solid water surfaces: accurate  tunneling rate calculations.” Phys. Chem. Chem. Phys. 18, 29278–29285 (2016)

Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “Gold(I) vinylidene complexes as reactive intermediates and  their tendency to pi-backbond.” Chem. Eur. J. 22, 2892–2895 (2016)

Lamberts, T., Samanta, P. K., Köhn, A., & Kästner, J. “Quantum tunneling during interstellar surface-catalyzed  formation of water: the reaction H + H₂O₂  → H₂O + OH.” Phys. Chem. Chem. Phys. 18, 33021–33030 (2016)

Meisner, J., & Kästner, J. “Reaction Rates and Kinetic Isotope Effects of H₂ + OH  → H₂O + H.” J. Chem. Phys. 144, 174303 (2016)

Roy, S., & Kästner, J. “Synergistic Substrate and Oxygen Activation in Salicylate  Dioxygenase Revealed by QM/MM Simulations.” Angew. Chem. Int. Ed. 55, 1168–1172 (2016)

Miranda-Rojas, Sebastian, Salazar-Molina, R., Kästner, J., Arratia-Perez, R., & Mendizabal, F. “Theoretical exploration of seleno and tellurophenols as  promising alternatives to sulfur ligands for anchoring to  gold (111) materials.” RSC Adv. 6, 4458–4468 (2016)

Sen, S., Frey, W., Meisner, J., Kästner, J., & Buchmeiser, M. R. “An Anionic Molybdenum Amidato Bisalkyl Alkylidyne Complex.” J. Organomet. Chem. 799, 223–225 (2015)

Zenn, R. K., Abad, E., & Kästner, J. “Influence of the Environment on the Oxidative Deamination  of p-Substituted Benzylamines in Monoamine Oxidase.” J. Phys. Chem. B 119, 3678–3686 (2015)

Hallmen, P. P., & Kästner, J. “N₂ binding to the FeMo-cofactor of nitrogenase.” Z. Anorg. Allg. Chem. 641, 118 (2015)

Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “The Stabilizing Effects in Gold Carbene Complexes.” Angew. Chem. Int. Ed. 54, 10336–10340 (2015)

Cooper, A. M., & Kästner, J. “Averaging Techniques for Reaction Barriers in QM/MM  Simulations.” ChemPhysChem 15, 3264–3269 (2014)

Metz, S., Kästner, J., Sokol, A. A., Keal, T. W., & Sherwood, P. “ChemShell—a modular software package for QM/MM simulations.” WIREs Comput. Mol. Sci. 4, 101–110 (2014)

Klein, J. E. M. N., Knizia, G., Miehlich, B., Kästner, J., & Plietker, B. “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)

Bohner, M. U., Zeman, J., Smiatek, J., Arnold, A., & Kästner, J. “Nudged-elastic band used to find reaction coordinates  based on the free energy.” J. Chem. Phys. 140, 074109 (2014)

Abad, E., Rommel, J. B., & Kästner, J. “Reaction Mechanism of the Bicopper Enzyme  Peptidylglycine-alpha-Hydroxylating Monooxygenase.” J. Biol. Chem. 289, 13726–13738 (2014)

Kästner, J. “Theory and Simulation of Atom Tunneling in Chemical  Reactions.” WIREs Comput. Mol. Sci. 4, 158 (2014)

Álvarez-Barcia, S., Flores, J. R., & Kästner, J. “Tunneling Above the Crossover Temperature.” J. Phys. Chem. A 118, 78 (2014)

Grebner, C., Kästner, J., Thiel, W., & Engels, B. “A new Tabu-Search based algorithm for solvation of  proteins.” J. Chem. Theory Comput. 9, 814 (2013)

Bohner, M. U., Meisner, J., & Kästner, J. “A Quadratically-Converging Nudged Elastic Band Optimizer.” J. Chem. Theory Comput. 9, 3498–3504 (2013)

Klein, J. E. M. N., Miehlich, B., Kästner, J., & Plietker, B. “Carbonylation of alkyl halides with ［Fe(CO)₃(NO)］⁻:  in silico identification of a common intermediate.” Dalton Trans. 42, 7519 (2013)

Mascarenhas, N. M., & Kästner, J. “How maltose influences structural changes to bind to  maltose-binding protein: Results from umbrella sampling  simulation.” Proteins 81, 185 (2013)

Abad, E., Zenn, R. K., & Kästner, J. “Reaction Mechanism of Monoamine Oxidase from QM/MM  Calculations.” J. Phys. Chem. B 117, 14238–14246 (2013)

Kästner, J. “The Path Length Determines the Tunneling Decay of  Substituted Carbenes.” Chem. Eur. J. 19, 8207–8212 (2013)

Bohner, M. U., & Kästner, J. “An algorithm to find minimum free-energy paths using  umbrella integration.” J. Chem. Phys. 137, 034105 (2012)

Mascarenhas, N. M., & Kästner, J. “Are different stoichiometries feasible for complexes  between lymphotoxin-alpha and tumor necrosis factor  receptor 1?” BMC Struct. Biol. 12, 8 (2012)

Rommel, J. B., Liu, Y., Werner, H.-J., & Kästner, J. “Role of Tunneling in the Enzyme Glutamate Mutase.” J. Phys. Chem. B 116, 13682 (2012)

Kästner, J. “Umbrella integration with higher-order correction terms.” J. Chem. Phys. 136, 234102 (2012)

Rommel, J. B., & Kästner, J. “Adaptive Integration Grids in Instanton Theory Improve the  Numerical    Accuracy at Low Temperature.” J. Chem. Phys. 134, 184107 (2011)

Goumans, T. P. M., & Kästner, J. “Deuterium Enrichment of Interstellar Methanol Explained by  Atom Tunneling.” J. Phys. Chem. A 115, 10767 (2011)

Tynan, C. J., Roberts, S. K., Rolfe, D. J., Clarke, D. T., Loeffler, H. H., Kästner, J., Winn, M. D., Parker, P. J., & Martin-Fernandez, M. “Human Epidermal Growth Factor Receptor (EGFR) Aligned on  the Plasma Membrane Adopts Key Features of  Drosophila EGFR Asymmetry.” Mol. Cell. Biol. 31, 2241 (2011)

Meisner, J., Rommel, J. B., & Kästner, J. “Kinetic Isotope Effects Calculated with the Instanton  Method.” J. Comput. Chem. 32, 3456 (2011)

Rommel, J. B., Goumans, T. P. M., & Kästner, J. “Locating instantons in many degrees of freedom.” J. Chem. Theory Comput. 7, 690 (2011)

Rommel, J. B., & Kästner, J. “The Fragmentation–Recombination Mechanism of the Enzyme  Glutamate Mutase Studied by QM/MM Simulations.” J. Am. Chem. Soc. 133, 10195 (2011)

Kästner, J. “Umbrella Sampling.” WIREs Comput. Mol. Sci. 1, 932 (2011)

Goumans, T. P. M., & Kästner, J. “Hydrogen-Atom Tunneling Could Contribute to H₂  Formation in Space.” Angew. Chem. Int. Ed. 49, 7350–7352 (2010)

Kästner, J., & Sherwood, P. “The ribosome catalyses peptide bond formation by providing  high ionic strength.” Mol. Phys. 108, 293 (2010)

Goumans, T. P. M., Catlow, C. R. A., Brown, W. A., Kästner, J., & Sherwood, P. “An embedded cluster study of the formation of water on  interstellar dust grains.” Phys. Chem. Chem. Phys. 11, 5431 (2009)

Kästner, J., Carr, J. M., Keal, T. W., Thiel, W., Wander, A., & Sherwood, P. “DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations.” J. Phys. Chem. A 113, 11856–11865 (2009)

Kästner, J., Loeffler, H. H., Roberts, S. K., Martin-Fernandez, M. L., & Winn, M. D. “Ectodomain orientation, conformational plasticity and  oligomerization of ErbB1 receptors investigated by  molecular dynamics.” J. Struct. Biol. 167, 117 (2009)

Senn, H. M., Kästner, J., Breidung, J., & Thiel, W. “Finite-temperature effects in enzymatic reactions –  Insights from QM/MM free-energy simulations.” Can. J. Chem. 87, 1322 (2009)

Kästner, J. “Umbrella integration in two or more reaction coordinates.” J. Chem. Phys. 131, 034109 (2009)

Kästner, J., & Sherwood, P. “Superlinearly converging dimer method for transition state  search.” J. Chem. Phys. 128, 014106 (2008)

Kästner, J., & Blöchl, P. E. “Ammonia Production at the FeMo Cofactor of Nitrogenase:  Results from Density Functional Theory.” J. Am. Chem. Soc. 129, 2998 (2007)

Kästner, J., Thiel, S., Senn, H. M., Sherwood, P., & Thiel, W. “Exploiting QM/MM Capabilities in Geometry Optimization:  a Microiterative Approach Using Electrostatic Embedding.” J. Chem. Theory Comput. 3, 1064 (2007)

Kästner, J., & Thiel, W. “Analysis of the statistical error in umbrella sampling  simulations by umbrella integration.” J. Chem. Phys. 124, 234106 (2006)

Kästner, J., Senn, H. M., Thiel, S., Otte, N., & Thiel, W. “QM/MM Free-Energy Perturbation Compared to Thermodynamic  Integration and Umbrella    Sampling: Application to an Enzymatic Reaction.” J. Chem. Theory Comput. 2, 452 (2006)

Kästner, J., Hemmen, S., & Blöchl, P. E. “Activation and Protonation of Dinitrogen at the  FeMo-Cofactor of Nitrogenase.” J. Chem. Phys. 123, 074306 (2005)

Kästner, J., & Thiel, W. “Bridging the gap between thermodynamic integration and  umbrella    sampling provides a novel analysis method: ``Umbrella  Integration’’.” J. Chem. Phys. 123, 144104 (2005)

Kästner, J., & Blöchl, P. E. “Model for Acetylene Reduction by Nitrogenase Derived from  Density Functional Theory.” Inorg. Chem. 44, 4568 (2005)

Kästner, J., & Blöchl, P. E. “Towards an Understanding of the Workings of  Nitrogenase from DFT Calculations.” ChemPhysChem 6, 1724 (2005)

Blöchl, P. E., Kästner, J., & Först, C. J. “Handbook of Materials Modeling.” In R. Catlow, H. Shercliff, & S. Yip, R. Catlow, H. Shercliff, & S. Yip (Eds.). Kluwer Academic Publishers (2004)

Schimpl, J., Petrilli, H. M., & Blöchl, P. E. “Nitrogen Binding to the FeMo-Cofactor of Nitrogenase.” J. Am. Chem. Soc. 125, 15772 (2003)

Blöchl, P. E., Först, C. J., & Schimpl, J. “Projector augmented wave method: ab initio molecular  dynamics with full wave functions.” Bull. Mater. Sci. 26, 33 (2003)