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Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice Surface, , and . ACS Earth Space Chem., (2017)Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage, and . Chem. Eur. J., (2017)Dual-Level Approach to Instanton Theory, and . J. Chem. Theory Comput., (2018)Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement, , , , and . Angew. Chem. Int. Ed., 57 (5): 1404-1408 (2018)A Quadratically-Converging Nudged Elastic Band Optimizer, , and . Journal of Chemical Theory and Computation, (2013)Silicate-mediated interstellar water formation: a theoretical study, , , , , and . Monthly Notices of the Royal Astronomical Society, 482 (4): 5389-5400 (November 2019)Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach, , , , , , , , , and 5 other author(s). ACS Catal., (2020)Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis, , , , , , , , , and 10 other author(s). Catal. Sci. Technol., 13 (12): 3709-3724 (2023)Replication data of C4 group for: " Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2", and . Dataset, (2023)Related to: Erik J. Wimmer, Sina V. Klostermann, Mark Ringenberg, Johannes Kästner, Deven P. Estes. Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2. European Journal of Inorganic Chemistry 2023, 26, e202200709. doi: 10.1002/ejic.202200709.Gaussian process regression for geometry optimization, and . J. Chem. Phys., 148 (9): 094114 (2018)