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

Kancharlapalli, S.Gopalan, A.Haranczyk, M.2022-05-122022-05-122021Journal of Chemical Theory and Computation, 2021. Vol. 17: pp. 3052-3064http://hdl.handle.net/123456789/245434816 bytestext/htmlenFast and Accurate Machine Learning StrategyPartial Atomic ChargesMetal-Organic Frameworksperiodic density functional theory (DFT)Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic FrameworksArticle