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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From Density Functional Theory to Conceptual Density Functional Theory and Biosystems [PDF]
Pharmaceuticals, 2022 The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
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Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory [PDF]
Molecules, 2022 The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel,
Savas Kaya, Mihai V. Putz
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Editorial: Recent advances, new perspectives and applications of conceptual density functional theory [PDF]
Frontiers in Chemistry, 2022 Norma Flores-Holguín +2 more
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Variational Principle for Eigenmodes of Reactivity in Conceptual Density Functional Theory [PDF]
ACS Omega, 2020 In conceptual density functional theory, reactivity indexes as the Fukui function, the global hardness/softness, and hardness/softness kernels are fundamental linear responses extensively studied to predict the nucleophilic and electrophilic propensities of atoms in molecules.
Patrick Senet
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Chemical reactivity and bioactivity properties of pyrazinamide analogs of acetylsalicylic acid and salicylic acid using conceptual density functional theory [PDF]
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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Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations [PDF]
Molecules, 2023 Cancer is a disease that occurs as a result of abnormal or uncontrolled growth of cells due to DNA damage, among many other causes. Certain cancer treatments aim to increase the excess of DNA breaks to such an extent that they cannot escape from the ...
Ege Gok +6 more
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Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides [PDF]
ACS Omega, 2019 Norma Flores-Holguín +2 more
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Frontiers in Chemistry, 2021 This research presents the outcomes of a computational determination of the chemical reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae through the consideration of Computational Peptidology (CP), a protocol employed ...
Norma Flores-Holguín +2 more
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Theoretical Study of The Reaction of Ketene with Methanimine Using DFT Method
Zanco Journal of Pure and Applied Sciences, 2021 The Density Functional Theory (DFT) method was used to investigate the stepwise mechanism of the [2+2] cycloaddition (22CA) reaction of ketene with methanimine at the B3LYP/6-311++G(d,p) level of theory.
Haydar A. Mohammad-Salim
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