Molecular Dynamics and Machine Learning in Catalysts

Molecular Dynamics and Machine Learning in Catalysts

Given the importance of catalysts in the chemical industry, they have been extensively investigated by experimental and numerical methods. With the development of computational algorithms and computer hardware, large-scale simulations have enabled influential studies with more atomic details reflect...

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Bibliographic Details
Main Authors: Wenxiang Liu, Yang Zhu, Yongqiang Wu, Cen Chen, Yang Hong, Yanan Yue, Jingchao Zhang, Bo Hou
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Catalysts
Subjects:
catalysts
molecular dynamics
reactive force field
machine learning
Online Access:https://www.mdpi.com/2073-4344/11/9/1129

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