ArticleFrontiers in chemistry2022
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles.
Article in Frontiers in chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
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- DFT investigation of boron- and zinc-doped C24 fullerenes as efficient nanosensors for molly detection.Scientific reports · 2025Article
- Electrochemical, surface, DFT, and ADMET insights into (RSC advances · 2025Article
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025Review
- Pharmacological Evaluation of active compounds in papaya associated with thrombocytopenia inhibition in dengue patients through in silico approaches.Scientific reports · 2025Article
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- Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches.Cell biochemistry and biophysics · 2025Article
- Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General-Purpose Reactivity Indicator and the Radical Fukui Function.Journal of computational chemistry · 2025Article
- On the link between the reaction force constant and conceptual DFT.Journal of molecular modeling · 2024Article
- Cycloadditions of 4-Alkenyl-2-aminothiazoles with Nitroalkenes in the Formal Synthesis of Pramipexole: An Experimental and Computational Study.The Journal of organic chemistry · 2024Article
- Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach.Scientific reports · 2024Article
- From Density Functional Theory to Conceptual Density Functional Theory and Biosystems.Pharmaceuticals (Basel, Switzerland) · 2022Article
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9 authors.
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Abstract
In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory. While negative interaction energies can explain reactivity, reactivity is often more simply explained using the "|dμ| big is good" rule or the maximum hardness principle. Expressions for the change in chemical potential (
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