The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Lefebvre, Corentin; Khartabil, Hassan; Boisson, Jean‐Charles; Contreras‐García, Julia; Piquemal, Jean‐Philip; Hénon, Eric

doi:10.1002/cphc.201701325

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The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Shared by NobleBlocks on Jan 28, 2018 • 12:00 AM UTC

Authors:

Corentin Lefebvre

Hassan Khartabil

Jean‐Charles Boisson

Abstract

Abstract Extraction of the chemical interaction signature from local descriptors based on electron density (ED) is still a fruitful field of development in chemical interpretation. In a previous work that used promolecular ED (frozen ED), the new descriptor, , was defined. It represents the differen...

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