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Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring CleavageChem. Eur. J., (2017)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):
1404-1408 (2018)Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice SurfaceACS Earth Space Chem., (2017)A Quadratically-Converging Nudged Elastic Band OptimizerJournal of Chemical Theory and Computation, (2013)Silicate-mediated interstellar water formation: a theoretical studyMonthly Notices of the Royal Astronomical Society, 482 (4):
5389-5400 (November 2019)Silicate-mediated interstellar water formation : a theoretical studyMonthly Notices of the Royal Astronomical Society, 482 (4):
5389-5400 (2019)Importance of tunneling in H-abstraction reactions by OH radicals The case of CH4 + OH studied through isotope-substituted analogsAstronomy & astrophysics, (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.An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of AldehydesAngewandte Chemie. International edition, 56 (14):