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atom- and bond-level DFT descriptors

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Chemical Engineering and Industrial Chemistry

General Chemically Intuitive Atom- and Bond-level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction

Miguel Nouman, Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F Jensen

Version 1 posted 02 December 2024

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