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A Quadratically-Converging Nudged Elastic Band Optimizer, , and . Journal of Chemical Theory and Computation, (2013)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)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)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)Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H₂CCS and CH₃CH₂SH, , , , , , , , , and 3 other author(s). J. Phys. Chem. A, (2022)A Framework and Benchmark for Deep Batch Active Learning for Regression, , , and . J. Mach. Learn. Res., 24 (164): 1–81 (2023)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)