Physical Chemistry Chemical Physics· 2017Q2
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
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- Q2SCImago
- 2017year
Short summary
A new method derives a unique signature from the reduced density gradient (RDG) versus electron density (ED) plot to specifically identify and isolate intermolecular interaction regions.
AI-generated from the title and abstract; the full text is not read.
Key points
- A unique signature is derived from the RDG vs. ED plot.
- This signature specifically defines intermolecular interaction regions.
- The method automates the generation of data for 3D isosurface representations of interactions.
AI-generated from the title and abstract; the full text is not read.
Abstract
) is then derived that uniquely defines intermolecular interaction regions. An attractive feature of the IGM methodology is to provide a workflow that automatically generates data composed solely of intermolecular interactions for drawing the corresponding 3D isosurface representations.
The authors' abstract, as published at the source. Physical Chemistry Chemical Physics, 2017 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry