Publications

Gugeler, K., Kästner, J., & Dyballa, M. “Computational Approach for Determining Molecular Diameters and Access to Pores.” ACS Catalysis 15, 4798–4816 (2025)

Poštulka, J., Slavíček, P., Kästner, J., & Molpeceres, G. “Diffusive versus non-diffusive paths to interstellar hydrogen peroxide - A machine-learning-based molecular-dynamics study.” Astron. Astrophys. 697, A51 (2025)

Stier, M., Kästner, J., & Becker, P. M. “Electrochemical trifluoromethylation of imidazoles: Mechanistic insight from computation.” Chem. Phys. Lett. 141842 (2025)

Kundu, K., Haid, S., Schäfer, M. R., Frey, W., Kästner, J., & Buchmeiser, M. R. “Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes.” ACS Catalysis 15, 738–747 (2025)

Dietrich, C. A., Schwarz, T. M., Meng, K., Stender, P., Schmitz, G., & Kästner, J. “Postdesorption Fragmentation of Tetradecane in Atom-Probe Tomography Simulated by DFT.” J. Phys. Chem. A 129, 3963–3968 (2025)

Atterberry, B. A., Wimmer, E. J., Klostermann, S., Frey, W., Kästner, J., Estes, D. P., & Rossini, A. J. “Structural characterization of surface immobilized platinum hydrides by sensitivity-enhanced 195Pt solid state NMR spectroscopy and DFT calculations.” Chem. Sci. 16, 1271–1287 (2025)

Stöckl, Y., Gugeler, K., Holzwarth, C. M., Frey, W., Wegner, S., Claasen, B., Zens, A., Gudat, D., Sindlinger, C. P., Kästner, J., & Laschat, S. “Chirality Transfer of Stereogenic Boron Centers Enabled by a S$_N$2-Type Mechanism.” Organometallics 43, 330–340 (2024)

Zills, F., Schäfer, M. R., Segreto, N., Kästner, J., Holm, C., & Tovey, S. “Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly.” J. Phys. Chem. B 128, 3662–3676 (2024)

del Valle, J. C., Redondo, P., Kästner, J., & Molpeceres, G. “Formation of the Interstellar Sugar Precursor, (Z)-1,2-Ethenediol, through Radical Reactions on Dust Grains.” Astrophys. J. 974, 129 (2024)

Bovolenta, G. M., Silva-Vera, G., Bovino, S., Molpeceres, G., Kästner, J., & Vogt-Geisse, S. “In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol.” Phys. Chem. Chem. Phys. 26, 18692–18706 (2024)

Zills, F., Schäfer, M. R., Tovey, S., Kästner, J., & Holm, C. “Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid.” Faraday Discuss. 253, 129–145 (2024)

Grunenberg, L., Keßler, C., Teh, T. W., Schuldt, R., Heck, F., Kästner, J., Groß, J., Hansen, N., & Lotsch, B. V. “Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment.” ACS Nano 18, 16091–16100 (2024)

Becker, P. M., Heinze, K., Sarkar, B., & Kästner, J. “Redox−Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry.” ChemElectroChem 11, e202400301 (2024)

Probst, P., Groos, J., Wang, D., Beck, A., Gugeler, K., Kästner, J., Frey, W., & Buchmeiser, M. R. “Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes.” J. Am. Chem. Soc. 146, 8435–8446 (2024)

Klostermann, S. V., Kappler, J., Waigum, A., Buchmeiser, M. R., Köhn, A., & Kästner, J. “The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study.” Phys. Chem. Chem. Phys. 26, 9998–10007 (2024)

Zaverkin, V., Holzmüller, D., Christiansen, H., Errica, F., Alesiani, F., Takamoto, M., Niepert, M., & Kästner, J. “Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials.” Npj Comput. Mater. 10, 83 (2024)

Holzmüller, D., Zaverkin, V., Kästner, J., & Steinwart, I. “A Framework and Benchmark for Deep Batch Active Learning for Regression.” J. Mach. Learn. Res. 24, 1–81 (2023)

Heitkämper, J., Posada-Pérez, S., Escayola, S., Solà, M., Kästner, J., & Poater, A. “A Non Expected Alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand.” Chem. Eur. J. 29, e202300193 (2023)

Hans, A. C., Becker, P. M., Haußmann, J., Suhr, S., Wanner, D. M., Lederer, V., Willig, F., Frey, W., Sarkar, B., Kästner, J., & Peters, R. “A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions.” Angew. Chem. Int. Ed. 62, e202217519 (2023)

Wanner, D. M., Becker, P. M., Suhr, S., Wannenmacher, N., Ziegler, S., Herrmann, J., Willig, F., Gabler, J., Jangid, K., Schmid, J., Hans, A. C., Frey, W., Sarkar, B., Kästner, J., & Peters, R. “Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides.” Angew. Chem. Int. Ed. 62, e202307317 (2023)

Rieg, C., Kirchhof, M., Gugeler, K., Beurer, A.-K., Stein, L., Dirnberger, K., Frey, W., Bruckner, J. R., Traa, Y., Kästner, J., Ludwigs, S., Laschat, S., & Dyballa, M. “Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules.” Catal. Sci. Technol. 13, 410–425 (2023)

Ferrari, B. C., Molpeceres, G., Kästner, J., Aikawa, Y., van Hemert, M., Meyer, J., & Lamberts, T. “Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices.” ACS Earth and Space Chem. 7, 1423–1432 (2023)

Oliveira, R. R., Molpeceres, G., Montserrat, R., Fantuzzi, F., Rocha, A. B., & Kästner, J. “Gas-phase C_60H_n^+q (n = 0–4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures.” Phys. Chem. Chem. Phys. 25, 25746–25760 (2023)

Schnierle, M., Klostermann, S., Kaya, E., Li, Z., Dittmann, D., Rieg, C., Estes, D. P., Kästner, J., Ringenberg, M. R., & Dyballa, M. “How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu^I(dppf) Complexes—A Solid-State NMR Study.” Inorg. Chem. 62, 7283–7295 (2023)

Kundu, K., Musso, J. V., Benedikter, M. J., Frey, W., Gugeler, K., Kästner, J., & Buchmeiser, M. R. “Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis.” Chem. Eur. J. 29, e202301818 (2023)

Wimmer, E. J., Klostermann, S. V., Ringenberg, M., Kästner, J., & Estes, D. P. “Oxo-Bridged Zr Dimers as Well-defined Models of Oxygen Vacancies on ZrO₂.” Eur. J. Inorg. Chem. 26, e202200709 (2023)

Gubaev, K., Zaverkin, V., Srinivasan, P., Duff, A. I., Kästner, J., & Grabowski, B. “Performance of two complementary machine-learned potentials in modelling chemically complex systems.” Npj Comput. Mater. 9, 129 (2023)

Schneider, M., Born, D., Kästner, J., & Rauhut, G. “Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?” J. Chem. Phys. 158, 144118 (2023)

Molpeceres, G., Rivilla, V. M., Furuya, K., Kästner, J., Maté, B., & Aikawa, Y. “Processing of hydroxylamine, NH₂OH, an important prebiotic precursor, on interstellar ices.” Mon. Not. R. Astron. Soc. 521, 6061–6074 (2023)

Molpeceres, G., Zaverkin, V., Furuya, K., Aikawa, Y., & Kästner, J. “Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials - Microscopic energy partition revealed from the P + H → PH reaction.” Astron. Astrophys. 673, A51 (2023)

Kappler, J., Klostermann, S. V., Lange, P. L., Dyballa, M., Veith, L., Schleid, T., Weil, T., Kästner, J., & Buchmeiser, M. R. “Sulfur-Composites Derived from Poly(acrylonitrile) and Poly(vinylacetylene) – A Comparative Study on the Role of Pyridinic and Thioamidic Nitrogen.” Batteries & Supercaps 6, e202200522 (2023)

Kirchhof, M., Gugeler, K., Beurer, A.-K., Fischer, F. R., Batman, D., Bauch, S. M., Kolin, S., Nicholas, E., Schoch, R., Vogler, C., Kousik, S. R., Zens, A., Plietker, B., Atanasova, P., Naumann, S., Bauer, M., Bruckner, J. R., Traa, Y., Kästner, J., et al. “Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis.” Catal. Sci. Technol. 13, 3709–3724 (2023)

Zaverkin, V., Holzmüller, D., Bonfirraro, L., & Kästner, J. “Transfer learning for chemically accurate interatomic neural network potentials.” Phys. Chem. Chem. Phys. 25, 5383–5396 (2023)

Kappler, J., Tonbul, G., Schoch, R., Murugan, S., Nowakowski, M., Lange, P. L., Klostermann, S. V., Bauer, M., Schleid, T., Kästner, J., & Buchmeiser, M. R. “Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries.” J. Electrochem. Soc. 170, 10526 (2023)

Pfitzer, L., Heitkämper, J., Kästner, J., & Peters, R. “Use of the N–O Bonds in N-Mesyloxyamides and N-Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides: A Combined Experimental and Theoretical Study.” Synthesis 55, 2460–2472 (2023)

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)

Molpeceres, G., Kästner, J., Herrero, V. J., Peláez, R. J., & Maté, B. “Desorption of organic molecules from interstellar ices, combining experiments and computer simulations: Acetaldehyde as a case study.” Astron. Astrophys. 664, A169 (2022)

Zaverkin, V., Holzmüller, D., Steinwart, I., & Kästner, J. “Exploring chemical and conformational spaces by batch mode deep active learning.” Digital Discovery 1, 605–620 (2022)

Shingledecker, C. N., Banu, T., Kang, Y., Wei, H., Wandishin, J., Nobis, G., Jarvis, V., Quinn, F., Quinn, G., Molpeceres, G., McCarthy, M. C., McGuire, B. A., & Kästner, J. “Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H₂CCS and CH₃CH₂SH.” J. Phys. Chem. A 126, 5343–5353 (2022)

Molpeceres, G., Jiménez-Serra, I., Oba, Y., Nguyen, T., Watanabe, N., de la Concepción, J. García, Maté, B., Oliveira, R., & Kästner, J. “Hydrogen abstraction reactions in formic and thioformic acid isomers by hydrogen and deuterium atoms.” Astron. Astrophys. 663, A41 (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)

Ehni, P., Bauch, S. M., Becker, P. M., Frey, W., Zens, A., Kästner, J., Molard, Y., & Laschat, S. “Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units.” Phys. Chem. Chem. Phys. 24, 21617–21630 (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)

Murugan, S., Klostermann, S. V., Schützendübe, P., Richter, G., Kästner, J., & Buchmeiser, M. R. “Stable Cycling of Room-Temperature Sodium-Sulfur Batteries Based on an In Situ Crosslinked Gel Polymer Electrolyte.” Adv. Funct. Mater. 32, 2201191 (2022)

Stender, P., Gault, B., Schwarz, T. M., Woods, E. V., Kim, S.-H., Ott, J., Stephenson, L. T., Schmitz, G., Freysoldt, C., Kästner, J., & El-Zokaet, A. A. “Status and Direction of Atom Probe Analysis of Frozen Liquids.” Microsc. Microanal. 28, 1150–1167 (2022)

Heitkämper, J., Suchaneck, S., García de la Concepción, J., Kästner, J., & Molpeceres, G. “The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical.” Front. Astron. Space Sci. 9, 1020635 (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)

Segreto, N., Schwarz, T. M., Dietrich, C. A., Stender, P., Schuldt, R., Schmitz, G., & Kästner, J. “Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields.” J. Phys. Chem. A 126, 5663–5671 (2022)

Blanco-Esperguez, K., Tunon, I., Kästner, J., Mendizábal, F., & Miranda-Rojas, S. “Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity.” Int. J. Mol. Sci. 23, 10339 (2022)

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, 35009 (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, 31001 (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)

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, 54501 (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)

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, 84306 (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, 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, 94114 (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, 94106 (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)

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, 74105 (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)

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)

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, 74109 (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, 34105 (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, 34109 (2009)

Kästner, J., & Sherwood, P. “Superlinearly converging dimer method for transition state search.” J. Chem. Phys. 128, 14106 (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, 74306 (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 (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)