ArticleACS omega2022
From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
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- Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.Journal of computer-aided molecular design · 2026Article
- Feasibility Analysis of Tetracycline Degradation in Water by OMolecules (Basel, Switzerland) · 2025Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Unveiling the pH-Responsive Mechanisms of the Carbon Dot-Proximicin-A Peptide Conjugate for Targeted Cancer Therapy Using Density Functional Theory.Molecules (Basel, Switzerland) · 2025Article
- Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approach.In silico pharmacology · 2025Article
- Adsorption of Bacteria Extracellular Polysaccharide Substances on the Graphite (002) Surface: A DFT and MD Study.ACS omega · 2024Article
- A comparative study on the interaction of MJournal of molecular modeling · 2024Article
- Hyperhardness and hypersoftness of atoms and their ions.Journal of molecular modeling · 2024Article
- DFT Studies of the Activity and Reactivity of Limonene in Comparison with Selected Monoterpenes.Molecules (Basel, Switzerland) · 2024Article
- Next-generation of BBQ analogues that selectively target breast cancer.Frontiers in chemistry · 2024Article
- Effect of Substituents on Molecular Reactivity during Lignin Oxidation by Chlorine Dioxide: A Density Functional Theory Study.International journal of molecular sciences · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation. Our recently derived density gradient theorem and the principle of nearsightedness of the electronic matter have been instrumental in obtaining the original, albeit approximate, result on the local softness of an atom. By integration of the local softness
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Registered trials
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