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Dual-Level Approach to Instanton TheoryJ. Chem. Theory Comput., (2018)
. Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope RearrangementAngew. Chem. Int. Ed., 57 (5):
. Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring CleavageChem. Eur. J., (2017)
. A Quadratically-Converging Nudged Elastic Band OptimizerJournal of Chemical Theory and Computation, (2013)
. Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice SurfaceACS Earth Space Chem., (2017)
. Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner groupDataset, (2021)Related to: M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. doi: 10.1021/acs.organomet.0c00310.
. Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'Dataset, (2022)Related to: Kessler, Christopher; Schuldt, Robin, Emmerling, Sebastian; Lotsch, Bettina, Kästner, Johannes; Gross, Joachim, Hansen, Niels: Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study. Microporous and Mesoporous Materials 336 (2022), 111796. doi: 10.1016/j.micromeso.2022.111796.
. Gaussian process regression for geometry optimizationJ. Chem. Phys., 148 (9):
. Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian MomentsSoftware, (2021)Related to: V. Zaverkin, D. Holzmüller, I. Steinwart, and J. Kästner, “Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments,” J. Chem. Theory Comput. 17, 6658–6670 (2021). doi: 10.1021/acs.jctc.1c00527.
. Formation of Acetaldehyde on CO-Rich IcesAcs Earth and Space Chemistry, 3 (6):