Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks

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Date

2021

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Keywords

Fast and Accurate Machine Learning Strategy, Partial Atomic Charges, Metal-Organic Frameworks, periodic density functional theory (DFT)

Source

Journal of Chemical Theory and Computation, 2021. Vol. 17: pp. 3052-3064

URI

http://hdl.handle.net/123456789/24543

Collections

2021