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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Veröffentlicht in:	Catalysis today Jg. 387; S. 143 - 149
Hauptverfasser:	Yang, Manyi, Bonati, Luigi, Polino, Daniela, Parrinello, Michele
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.03.2022
Schlagworte:	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-Zugang:	Volltext
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