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Atom tunnelling in the reaction NH₃⁺ + H₂ → NH₄⁺ + H and its astrochemical relevance, , , and . Faraday Disc., (2016)Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations, and . J. Phys. Chem. B, (2017)Exploiting QM/MM Capabilities in Geometry Optimization: a Microiterative Approach Using Electrostatic Embedding, , , , and . J. Chem. Theory Comput., (2007)Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: ``Umbrella Integration'', and . J. Chem. Phys., (2005)Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory, and . J. Am. Chem. Soc., (2007)Hydrogenation and Deuteration of C₂H₂ and C₂H₄ on Cold Grains: A Clue to the Formation Mechanism of C₂H₆ with Astronomical Interest, , , , , , and . Astrophys. J., (2017)Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory, and . Inorg. Chem., (2005)Hydrogen transfer reactions of interstellar complex organic molecules, , , and . Mon. Not. R. Astron. Soc., 479 (2): 2007-2015 (2018)Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations, , and . J. Phys. Chem. B, (2013)Fe or Fe–NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)₃(NO)]⁻-Catalyzed Cloke—Wilson Rearrangement, , , , and . Chem. Eur. J., (2014)