"Leveraging DFT and Molecular Fragmentation for Chemically Accurate ..."

Alec J. Sanchez, Sarah Maier, Krishnan Raghavachari (2024)

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DOI: 10.1021/ACS.JCIM.3C01923

access: closed

type: Journal Article

metadata version: 2024-10-06

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  - https://dblp.org/rec/journals/jcisd/SanchezMR24
Alec J. Sanchez, Sarah Maier, Krishnan Raghavachari:
Leveraging DFT and Molecular Fragmentation for Chemically Accurate pK_a Prediction Using Machine Learning. J. Chem. Inf. Model. 64(3): 712-723 (2024)

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