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- W2908580757 abstract "Identifying and characterizing all possible interaction sites in a complex molecule or nanostructured material is a formidable task even with current density functional theory (DFT) based methods. In article number 1800149, Tore Brinck and Joakim H. Stenlid present the Molecular Surface property approach (MASP) as an efficient method for analyzing chemical interactions in complex systems using computed surface properties defined by Kohn-Sham DFT. MASP is particularly useful for predicting the interactions of Lewis bases with catalytic nanoparticles, as demonstrated on the cover." @default.
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- W2908580757 date "2019-01-01" @default.
- W2908580757 modified "2023-09-24" @default.
- W2908580757 title "Chemical Reactivity: The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science (Adv. Theory Simul. 1/2019)" @default.
- W2908580757 doi "https://doi.org/10.1002/adts.201970003" @default.
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