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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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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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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Conceptual density functional theory based electronic structure principles. [PDF]
Chem Sci, 2021 In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT).
Chakraborty D, Chattaraj PK.
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Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters [PDF]
EntropyFrustration is an intrinsic feature of molecular complexes, arising when individual constituents must distort from their optimal isolated geometries to achieve collective stabilization.
Xinyue Zhao +4 more
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Temperature and external fields in conceptual density functional theory. [PDF]
Chem SciConceptual DFT is based on the energy functional, E [ N , v ], where the number of electrons N and the external potential ν are state
Franco-Pérez M +6 more
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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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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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