Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water

[Display omitted] •Training machine learning potentials with active learning and metadynamics.•Ab-initio quality neural network potential for reactive events in solution.•Exploration of metastable and transition states, as well as reaction pathways.•Free energy profiles and kinetic rates of urea dec...

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Bibliographic Details

Published in:	Catalysis today Vol. 387; pp. 143 - 149
Main Authors:	Yang, Manyi, Bonati, Luigi, Polino, Daniela, Parrinello, Michele
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.03.2022
Subjects:	Free energy surface Kinetic rates Metadynamics Neural network potentials Urea decomposition Kinetic rates Free energy surface Urea decomposition Metadynamics Neural network potentials
ISSN:	0920-5861, 1873-4308
Online Access:	Get full text
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