The journal of physical chemistry letters
Predicting Activation Energy of Hydrocarbon Dehydrogenation on Au(111) via Machine Learning.
Tianyu Gao, Yuying Wang, Ran Jia, Haiming Zhang, Miao Xie, William A Goddard Iii, Lifeng Chi
Published: 202610.1021/acs.jpclett.5c03941
Abstract
Activation of C-H bonds in hydrocarbons is fundamental for synthesizing organic functional materials, yet traditional density functional theory (DFT) methods for determining reaction energy barriers are computationally intensive and often suffer from…
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