ArticleFrontiers in chemistry2023
Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species.
Article in Frontiers in chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Article
- A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods.Journal of chemical information and modeling · 2026Article
- Hydrogen Atom Transfer Induces Photodegradation in Carbonyl-Based Multi-Resonance TADF Emitters.Angewandte Chemie (International ed. in English) · 2026Article
- Ab-initio study of Al-doping on electron density and charge distribution in boron carbide clusters.Journal of molecular modeling · 2026Article
- Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution.Journal of chemical theory and computation · 2025Article
- Investigating chronic myeloid leukemia therapeutics: AI-optimized design and synthesis of 4-methylthiazole-2-amine derivatives with translocation control activity.RSC advances · 2025Article
- Chiral Recognition Mechanism of 2,13-Bis(hydroxymethyl)-[7]thiaheterohelicene on Ag(111) Investigated by STM and MD Simulation.International journal of molecular sciences · 2025Article
- Study of the pericyclic [2π + 4π] nature of a set of cheletropic reactions: analysis of the electronic reaction mechanism through bond reactivity descriptors and the electronic bonding structure.Journal of molecular modeling · 2025Article
- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge Assignment.Journal of computational chemistry · 2025Article
- Uranium(III) and Uranium(IV)Inorganic chemistry · 2025Article
- Next-generation of BBQ analogues that selectively target breast cancer.Frontiers in chemistry · 2024Article
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4 authors.
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Abstract
Atomic charge and its distribution across molecules provide important insight into chemical behavior. Though there are many studies on various routes for the determination of atomic charge, there are few studies that examine the broader impact of basis set and quantum method used over many types of population analysis methods across the periodic table. Largely, such a study of population analysis has focused on main-group species. In this work, atomic charges were calculated using several population analysis methods including orbital-based methods (Mulliken, Löwdin, and Natural Population Analysis), volume-based methods (Atoms-in-Molecules (AIM) and Hirshfeld), and potential derived charges (CHELP, CHELPG, and Merz-Kollman). The impact of basis set and quantum mechanical method choices upon population analysis has been considered. The basis sets utilized include Pople (6-21G**, 6-31G**, 6-311G**) and Dunning (cc-pV
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