The book Tunnelling in Molecules, edited by Johannes Kästner and Sebastian Kozuch, was published in 2020 by the RSC.
Publications of the Kästner Group
2022
- Heitkämper, J., Herrmann, J., Titze, M., Bauch, S. M., Peters, R., & Kästner, J. “Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment.” ACS Catalysis 12, 1497–1507 (2022)
- Kessler, C., Schuldt, R., Emmerling, S., Lotsch, B., Kästner, J., Gross, J., & Hansen, N. “Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study.” Microporous and Mesoporous Mater. 111796 (2022)
- Zaverkin, V., Molpeceres, G., & Kästner, J. “Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion.” Mon. Not. R. Astron. Soc. 510, 3063–3070 (2022)
- Zaverkin, V., Holzmüller, D., Schuldt, R., & Kästner, J. “Predicting properties of periodic systems from cluster data: A case study of liquid water.” J. Chem. Phys. 156, 114103 (2022)
- Reckeweg, O., Lissner, F., Heitkämper, J., Kästner, J., & Schleid, T. “The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)₃].” Z. Naturforsch. B 77, 237–243 (2022)
- Zaverkin, V., Netz, J., Zills, F., Köhn, A., & Kästner, J. “Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.” J. Chem. Theory Comput. 18, 1–12 (2022)
2021
- Schwarz, T. M., Dietrich, C. A., Ott, J., Weikum, E. M., Lawitzki, R., Solodenko, H., Hadjixenophontos, E., Gault, B., Kästner, J., Schmitz, G., & Stender, P. “3D sub-nanometer analysis of glucose in an aqueous solution by cryo-atom probe tomography.” Sci. Rep. 11, 11607 (2021)
- Murugan, S., Klostermann, S. V., Frey, W., Kästner, J., & Buchmeiser, M. R. “A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile).” Electrochem. Commun. 132, 107137 (2021)
- Molpeceres, G., Zaverkin, V., Watanabe, N., & Kästner, J. “Binding energies and sticking coefficients of H₂ on crystalline and amorphous CO ice.” Astron. Astrophys. 648, A84 (2021)
- Molpeceres, G., Kästner, J., Fedoseev, G., Qasim, D., Schömig, R., Linnartz, H., & Lamberts, T. “Carbon Atom Reactivity with Amorphous Solid Water: H₂O-Catalyzed Formation of H₂CO.” J. Phys. Chem. Lett. 12, 10854–10860 (2021)
- Molpeceres, G., & Kästner, J. “Computational Study of the Hydrogenation Sequence of the Phosphorous Atom on Interstellar Dust Grains.” Astrophys. J. 910, 55 (2021)
- Miranda-Rojas, S., Blanco-Esperguez, K., Tunon, I., Kästner, J., & Mendizabal, F. “Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study.” Biomolecules 11, 1051 (2021)
- Zaverkin, V., & Kästner, J. “Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design.” Mach. Learn.: Sci. Technol. 2, 035009 (2021)
- Zaverkin, V., Holzmüller, D., Steinwart, I., & Kästner, J. “Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments.” J. Chem. Theory Comput. 17, 6658–6670 (2021)
- Oliveira, R. R., Molpeceres, G., Fantuzzi, F., Quitián-Lara, H. M., Boechat-Roberty, H. M., & Kästner, J. “Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs).” Mon. Not. R. Astron. Soc. 500, 2564–2576 (2021)
- Born, D., & Kästner, J. “Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches.” J. Chem. Theory Comput. 17, 5955–5967 (2021)
- Titze, M., Heitkämper, J., Junge, T., Kästner, J., & Peters, R. “Highly Active Cooperative Lewis Acid—Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones.” Angew. Chem. Int. Ed. 60, 5544–5553 (2021)
- Miksch, A. M., Riffelt, A., Oliveira, R., Kästner, J., & Molpeceres, G. “Hydrogenation of small aromatic heterocycles at low temperatures.” Mon. Not. R. Astron. Soc. 505, 3157–3164 (2021)
- Emmerling, S. T., Schuldt, R., Bette, S., Yao, L., Dinnebier, R. E., Kästner, J., & Lotsch, B. V. “Interlayer Interactions as Design Tool for Large-Pore COFs.” J. Am. Chem. Soc. 143, 15711–15722 (2021)
- Kirchhof, M., Abitaev, K., Abouhaileh, A., Gugeler, K., Frey, W., Zens, A., Kästner, J., Sottmann, T., & Laschat, S. “Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions.” Chem. Eur. J. 27, 16853–16870 (2021)
- Zaverkin, V., Molpeceres, G., & Kästner, J. “Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion.” Mon. Not. R. Astron. Soc. 510, 3063–3070 (2021)
- Patel, A. K., Jadeja, R. N., Butcher, Ray. J., Kesharwani, M. K., Kästner, J., & Muddassir, Mohd. “New copper(II) complexes with (Z)-N′-\(2-hydroxynaphthalen-1-yl\methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity.” Polyhedron 195, 114969 (2021)
- Rieg, C., Dittmann, D., Li, Z., Lawitzki, R., Gugeler, K., Maier, S., Schmitz, G., Kästner, J., Estes, D. P., & Dyballa, M. “Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface.” Chem. Eur. J. 27, 17012–17023 (2021)
- Hückmann, L., Alvarez-Barcia, S., Fuhrer, M., Plietker, B., & Kästner, J. “Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory.” ChemCatChem 13, 1383–1388 (2021)
- Miksch, A. M., Morawietz, T., Kästner, J., Urban, A., & Artrith, N. “Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations.” Mach. Learn.: Sci. Technol. 2, 031001 (2021)
- Hauser, P. M., Gugeler, K., Frey, W., Kästner, J., & Buchmeiser, M. R. “Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes.” Organometallics 40, 4026–4034 (2021)
2020
- Qasim, D., Witlox, M. J. A., Fedoseev, G., Chuang, K.-J., Banu, T., Krasnokutski, S. A., Ioppolo, S., Kästner, J., van Dishoeck, E. F., & Linnartz, H. “A cryogenic ice setup to simulate carbon atom reactions in interstellar ices.” Rev. Sci. Instrum. 91, 054501 (2020)
- Molpeceres, G., & Kästner, J. “Adsorption of H₂ on amorphous solid water studied with molecular dynamics simulations.” Phys. Chem. Chem. Phys. 22, 7552–7563 (2020)
- Benedikter, M., Musso, J., Kesharwani, M. K., Sterz, K. L., Elser, I., Ziegler, F., Fischer, F., Plietker, B., Frey, W., Kästner, J., Winkler, M., van Slageren, J., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. “Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach.” ACS Catal. 10, 14810–14823 (2020)
- Nandi, A., Kozuch, S., & Kästner, J. “Comment on ‘Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4.’” Chem. Phys. Lett. 754, 137678 (2020)
- Shingledecker, C. N., Lamberts, T., Laas, J. C., Vasyunin, A., Herbst, E., Kästner, J., & Caselli, P. “Efficient Production of S₈ in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions.” Astrophys. J. 888, 52 (2020)
- Cooper, A. M., Kästner, J., Urban, A., & Artrith, N. “Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide.” Npj Comput. Mater. 6, 54 (2020)
- Dietrich, C. A., Schuldt, R., Born, D., Solodenko, H., Schmitz, G., & Kästner, J. “Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT.” J. Phys. Chem. A 124, 8633–8642 (2020)
- Kirchhof, M., Gugeler, K., Fischer, F. R., Nowakowski, M., Bauer, A., Alvarez-Barcia, S., Abitaev, K., Schnierle, M., Qawasmi, Y., Frey, W., Baro, A., Estes, D. P., Sottmann, T., Ringenberg, M. R., Plietker, B., Bauer, M., Kästner, J., & Laschat, S. “Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions.” Organometallics 39, 3131–3145 (2020)
- Schwarz, T. M., Weikum, E. M., Meng, K., Hadjixenophontos, E., Dietrich, C. A., Kästner, J., Stender, P., & Schmitz, G. “Field evaporation and atom probe tomography of pure water tips.” Sci. Rep. 10, 20271 (2020)
- Zaverkin, V., & Kästner, J. “Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials.” J. Chem. Theory Comput. 16, 5410–5421 (2020)
- Denzel, A., & Kästner, J. “Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression.” J. Chem. Theory Comput. 16, 5083–5089 (2020)
- Shingledecker, C. N., Molpeceres, G., Rivilla, V. M., Majumdar, L., & Kästner, J. “Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine.” Astrophys. J. 897, 158 (2020)
- Molpeceres, G., Zaverkin, V., & Kästner, J. “Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption.” Mon. Not. R. Astron. Soc. 499, 1373–1384 (2020)
- Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146–3159 (2020)
- Enrique-Romero, J., Álvarez-Barcia, S., Kolb, F. J., Rimola, A., Ceccarelli, C., Balucani, N., Meisner, J., Ugliengo, P., Lamberts, T., & Kästner, J. “Revisiting the reactivity between HCO and CH₃ on interstellar grain surfaces.” Month. Not. Royal Astron. Soc. 493, 2523–2527 (2020)
2019
- 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, S., & Kästner, J. “Copper coordination in formylglycine generating enzymes.” Eur. Phys. J. Spec. Top. 227, 1657--1664 (2019)
- Lamberts, T., 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, A. 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)
- 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 (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, J., 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)
2018
- 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, J., & 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, A. M., Hallmen, P. P., & Kästner, J. “Potential energy surface interpolation with neural networks for instanton rate calculations.” J. Chem. Phys. 148, 094106 (2018)
- Meisner, J., 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)
2017
- 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, J., 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, S., & 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, J., 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, T., & 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, L., 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, T., & 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)
2016
- 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, S., 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)
2015
- 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)
2014
- 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)
2013
- 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)
2012
- 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)
2011
- 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)
2010
- 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)
2009
- 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)
2008
- Kästner, J., & Sherwood, P. “Superlinearly converging dimer method for transition state search.” J. Chem. Phys. 128, 014106 (2008)
2007
- 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)
2006
- 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)
2005
- 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)
2004
- Blöchl, P. E., Kästner, J., & Först, C. J. “Handbook of Materials Modeling.” In R. Catlow, H. Shercliff, & S. Yip (Eds.). Kluwer Academic Publishers (2004)
2003
- 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)