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. 2018 Jul 10;6:275. doi: 10.3389/fchem.2018.00275

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Copyright © 2018 Sahoo and Nair.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) Mechanism of hydrogenation of ethene catalyzed by Rh₃H₇/Y. (B) Snapshots of the reactant(1.2), the intermediate(1.3) and the product(1.4). Atom colors: Rh–ochre, Si–yellow, Al–green, O–red, C–black, and H–white. (C) Free energy profiles computed from the QM/MM and the QM/p–MM metadynamics simulations are given.