Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles

Nanoclusters are remarkably promising for the capture and activation of small molecules for fuel production or as precursors for other chemicals of high commercial value. Since this process occurs under a wide variety of experimental conditions, an improved atomistic understanding of the stability a...

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Veröffentlicht in:	Journal of chemical information and modeling 2022-11, Vol.62 (22), p.5503-5512
Hauptverfasser:	de Mendonça, João Paulo A., Calderan, Felipe V., Lourenço, Tuanan C., Quiles, Marcos G., Da Silva, Juarez L. F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemical Information Configurations Critical temperature Data mining Fuel production Global optimization Liquid phases Machine learning Molecular dynamics Nanoclusters Optimization techniques Phase transitions Potential energy Topology
Online-Zugang:	Volltext
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