ArticleACS omega2025
Rapid and Accurate Estimation of Quantum Average Electron Densities Using Newly-Defined Atom Types.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
1 author.
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Abstract
A new computational tool, the Average Electron Density Estimator (AED-Est), has been developed along with a new scheme for assigning atom type, the AAA scheme. This combination of the AED-Est and the AAA scheme is designed to rapidly estimate properties, including electron populations, volumes, and average electron density (AED) values, with high precision and an accuracy comparable to values computed at the quantum levels. AED-Est gave comparable results when using three different sets/subsets of various neutral molecules. The AED-Est reference values were obtained using 553 molecules, and then tested on a separate set of 101 molecules. The
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