ArticleRSC advances2025
How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation.Entropy (Basel, Switzerland) · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Atom-centered point-charge models are computationally efficient and commonly used electrostatic models to build forcefields used in classical simulations of materials. To assess their performance, we evaluated various atomic charge assignment methods across the following material types: (a) organic molecules, (b) inorganic molecules, (c) heterodiatomic molecules, (d) transition metal complexes, and (e) nanoporous crystals. We compared 12 atomic charge assignment methods for molecular systems and 6 for nanoporous crystals. In this article, we introduce a computationally efficient quadrupole-dipole-resorption (QDR) method that improves the accuracy of stockholder-partitioning models (
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.