ChemShell-a modular software package for QM/MM simulations von Metz, Sebastian, Kästner, Johannes, Sokol, Alexey A., Keal, Thomas W., Sherwood, Paul

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Umbrella sampling von Kastner, Johannes

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Atom Tunneling in Chemistry von Meisner, Jan, Kästner, Johannes

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Theory and simulation of atom tunneling in chemical reactions von Kastner, Johannes

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The Stabilizing Effects in Gold Carbene Complexes von Nunes dos Santos Comprido, Laura, Klein, Johannes E. M. N., Knizia, Gerald, Kästner, Johannes, Hashmi, A. Stephen K.

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Instanton rate constant calculations close to and above the crossover temperature von McConnell, Sean, Kästner, Johannes

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Gaussian Process Regression for Transition State Search von Denzel, Alexander, Kästner, Johannes

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Proton Affinities of N‑Heterocyclic Olefins and Their Implications for Organocatalyst Design von Schuldt, Robin, Kästner, Johannes, Naumann, Stefan

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High Oxidation State Molybdenum N‐Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity von Koy, Maximilian, Elser, Iris, Meisner, Jan, Frey, Wolfgang, Wurst, Klaus, Kästner, Johannes, Buchmeiser, Michael R.

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Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression von Denzel, Alexander, Kästner, Johannes

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Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches von Born, Daniel, Kästner, Johannes

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Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations von Roy, Subhendu, Kästner, Johannes

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Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments von Zaverkin, Viktor, Holzmüller, David, Steinwart, Ingo, Kästner, Johannes

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Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search von Denzel, Alexander, Haasdonk, Bernard, Kästner, Johannes

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Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage von Roy, Subhendu, Kästner, Johannes

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Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N‑Heterocyclic Carbene Complexes von Probst, Patrick, Groos, Jonas, Wang, Dongren, Beck, Alexander, Gugeler, Katrin, Kästner, Johannes, Frey, Wolfgang, Buchmeiser, Michael R.

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Charge Distribution in Cationic Molybdenum Imido Alkylidene N -Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach von Benedikter, Mathis, Musso, Janis, Kesharwani, Manoj K., Sterz, K. Leonard, Elser, Iris, Ziegler, Felix, Fischer, Felix, Plietker, Bernd, Frey, Wolfgang, Kästner, Johannes, Winkler, Mario, van Slageren, Joris, Nowakowski, Michal, Bauer, Matthias, Buchmeiser, Michael R.

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Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium von Lamberts, Thanja, Kästner, Johannes

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Dual-Level Approach to Instanton Theory von Meisner, Jan, Kästner, Johannes

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Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly von Zills, Fabian, Schäfer, Moritz René, Segreto, Nico, Kästner, Johannes, Holm, Christian, Tovey, Samuel

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