Results 11 to 20 of about 546,805 (215)
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo +2 more
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CHEMICAL REACTIVITY THEORY—ITS PRAGMATISM AND BEYOND
Pure and Applied Chemistry, 1982 Abstract
K. Fukui
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The Journal of Chemical Physics, 2011 Density-functional-theory-based chemical reactivity indicators are formulated for degenerate and near-degenerate ground states. For degenerate states, the functional derivatives of the energy with respect to the external potential do not exist, and must be replaced by the weaker concept of functional variation.
Cardenas, Carlos +2 more
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Heliyon, 2020 Conventional drugs used to treat Tuberculosis (TB) are becoming ineffective due to the occurrence of multiple drug resistant strains of tuberculosis (TB). This has made the TB disease a a serious global health dilemma. Hence, there is desperate necessity
Al Rey Villagracia +3 more
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Molecules, 2020 The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez +4 more
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A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol
Molecules, 2016 The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have ...
Juan Frau +2 more
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Phenomenological chemical reactivity theory for mobile electrons
Theoretical Chemistry Accounts, 2009 We present herein a model to deal with the chemical reactivity, selectivity and site activation concepts of π electron systems derived by merging the classical Coulson–Longuet-Higgins response function theory based on the Huckel molecular orbital (HMO) theory and the conceptual density functional theory. HMO-like expressions for the electronic chemical
González Suárez, Mauricio +2 more
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iScience, 2023 Summary: Singlet oxygen (1O2) shows great potential for selective degradation of dyes in environmental remediation of wastewater. In this study, we showcased that 1O2 can be effectively generated from an anion complex composed of deprotonated ...
Jia Han +6 more
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Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential
Pharmaceuticals, 2023 Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch
Norma Flores-Holguín +2 more
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Chemical reactivity theory to analyze possible toxicity of microplastics: Polyethylene and polyester as examples [PDF]
PLoS ONEAna Martínez, Andrés Barbosa
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