Results 11 to 20 of about 487,810 (325)
Density functional theory, chemical reactivity, and the Fukui functions [PDF]
Foundations of Chemistry, 2022 AbstractWe review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce electronegativity and the theory of hard and soft acids and bases.
R. Pucci, G. G. N. Angilella
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Effect of discontinuities in Kohn-Sham-based chemical reactivity theory [PDF]
The Journal of Chemical Physics, 2012 We provide a new derivation of a formula for the Fukui function of density functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the XC potential with respect to the density and it is ...
Hellgren, M., Gross, E. K. U.
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Development and Applications of the Density-Based Theory of Chemical Reactivity
The Journal of Physical Chemistry Letters, 2022 Density functional theory well-recognized by its accuracy and efficiency has become the workhorse for modeling the electronic structure of molecules and extended materials in the past decades. Nevertheless, how to establish a density-based conceptual framework to appreciate bonding, stability, function, reactivity, and other physiochemical properties ...
Chunying Rong +3 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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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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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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Frontiers in Chemistry, 2022 Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner.
R. Miranda‐Quintana +8 more
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Mundo Nano, 2022 This paper reports the results of a computational nanochemistry study of the chemical reactivities and bioactivity properties of two antimicrobial peptides using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from ...
Norma Flores-Holguín +2 more
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Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
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