Results 1 to 10 of about 382,688 (179)
Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors [PDF]
Molecules, 2017 Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
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Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin [PDF]
Molecules, 2019 This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT,
Juan Frau +2 more
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Frontiers in Chemistry, 2022 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.
Ramón Alain Miranda-Quintana +9 more
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On the Foundations of Chemical Reactivity Theory
Journal of Physical Chemistry A, 2007 In formulating chemical-reactivity theory (CRT) so as to give it a deep foundation in density-functional theory (DFT), Parr, his collaborators, and subsequent workers have introduced reactivity indices as properties of isolated reactants, some of which are in apparent conflict with the underlying DFT. Indices which are first derivatives with respect to
Adam Wasserman
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Density functional theory, chemical reactivity, and the Fukui functions
Foundations of Chemistry, 2022 We 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 ...
R Pucci, G G N Angilella
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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, which is well-recognized for its accuracy and efficiency, has become the workhorse for modeling the electronic structure of molecules and extended materials in recent decades. Nevertheless, establishing a density-based conceptual framework to appreciate bonding, stability, function, reactivity, and other physicochemical ...
Chunying Rong +3 more
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Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications [PDF]
EntropyInformation-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
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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.
Ramon Alain Miranda-Quintana +2 more
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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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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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