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Supporting Information for Prediction of Hydration energies of Adsorbates at Pt(111) and Liquid Water Interfaces using Machine Learning
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posted on 2025-02-25, 13:06
authored by
Jiexin Shi
,
Xiaohong Zhang
,
Venkata Punyapu
,
Rachel Getman
Full datasets, comparisons with other methods, complete feature list, additional figures not included in the main text, explanation of how to compute certain features, and additional details about the machine learning methods.
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Categories
Engineering
Keywords
Density functional theory
Multiscale modeling
Molecular dynamics
Oxygenate species
Solvation
Licence
CC BY-NC 4.0
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