ArticleChemphyschem : a European journal of chemical physics and physical chemistry2020
The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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
28 citing papers in PubMed, 105 citations in OpenAlex.
- Atomic Charge Calculator III: a modern platform for calculating partial atomic charges.Nucleic acids research · 2026Article
- Rethinking the Nature and Extent of Inductive Effects in Organic Compounds.Journal of chemical education · 2026Article
- pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis.Journal of chemical theory and computation · 2026Article
- The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation.Entropy (Basel, Switzerland) · 2026Article
- Ambiphilic behavior of hydrogen in trisubstituted silanes induced by substituent controlled polarity inversion.Communications chemistry · 2026Article
- Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule.The journal of physical chemistry letters · 2026Article
- Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.RSC advances · 2026Article
- Comment on "Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers".The journal of physical chemistry. A · 2025Article
- Identifying Reactivity Differences of Two-Carbon-Atom-Based Legacy Refrigerants at Group 9 Metal Pincer Complexes.ACS organic & inorganic Au · 2025Article
- Article
- Article
- Article
- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- Heterobimetallic Complexes That Point to When Bond Dissociation Energies Deviate from Computational Expectations.Journal of the American Chemical Society · 2025Article
- Uranium(III) and Uranium(IV)Inorganic chemistry · 2025Article
- Reply to: An approach to the resolution of the dispute on collective atomic interactions.Nature communications · 2024Article
- Exploring the Use of "Honorary Transition Metals" To Push the Boundaries of Planar Hypercoordinate Alkaline-Earth Metals.Journal of the American Chemical Society · 2024Article
- Symmetry-Constrained Properties Behave Differently for 2D or 3D Structures under the Same Point Group.The journal of physical chemistry. A · 2024Article
- Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters.ACS physical chemistry Au · 2024Article
- Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field.Journal of chemical theory and computation · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors at 2 institutions in 3 countries.
Funding
Abstract
Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different 'population analyses' are in use, which are best seen as proxies (indirect gauges) rather than measurements of a 'general ionicity'. For the GMTKN55 benchmark of nearly 2,500 main-group molecules, which span a broad swathe of chemical space, some two dozen different charge distributions were evaluated at the PBE0 level near the 1-particle basis set limit. The correlation matrix between the different charge distributions exhibits a block structure; blocking is, broadly speaking, by charge distribution class. A principal component analysis on the entire dataset suggests that nearly all variation can be accounted for by just two 'principal components of ionicity': one has all the distributions going in sync, while the second corresponds mainly to Bader QTAIM vs. all others. A weaker third component corresponds to electrostatic charge models in opposition to the orbital-based ones. The single charge distributions that have the greatest statistical similarity to the first principal component are iterated Hirshfeld (Hirshfeld-I) and a minimal-basis projected modification of Bickelhaupt charges. If three individual variables, rather than three principal components, are to be identified that contain most of the information in the whole dataset, one representative for each of the three classes of Corminboeuf et al. is needed: one based on partitioning of the density (such as QTAIM), a second based on orbital partitioning (such as NPA), and a third based on the molecular electrostatic potential (such as HLY or CHELPG).
Indexed as
Identifiers
What OpenQuestion holds
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.