Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT [PDF]
Molecules, 2018 This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD)
Juan Frau, Daniel Glossman-Mitnik
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Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative [PDF]
Frontiers in Chemistry, 2018 This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the ...
Juan Frau +2 more
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QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides [PDF]
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
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Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies [PDF]
Bioinorganic Chemistry and Applications, 2018 Herein is presented a density functional theory (DFT) study of reactivity and structural properties of transition metal complexes of the Schiff base ligand 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic ...
Fritzgerald Kogge Bine +3 more
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Extending conceptual DFT to include external variables: the influence of magnetic fields. [PDF]
Chem Sci, 2022 An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.
Francotte R +4 more
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On the Predictive Power of Chemical Concepts
CHIMIA, 2021 Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffé and the hard and soft acids and bases concept of Pearson.
Stephanie A. Grimmel, Markus Reiher
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Orbital: The Electronic Journal of Chemistry, 2021 In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs. Chemical reactivity descriptors derived from the conceptual
Rachida Djebaili +6 more
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From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
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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Frontiers in Chemistry, 2021 COVID-19 mainly spreads through cough or sneeze droplets produced by an infected person. The viral particles are mostly present in the oral cavity. The risk of contracting COVID-19 is high in the dental profession due to the nature of procedures involved
Pradeep Kumar Yadalam +7 more
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The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?
Molecules, 2021 The site- and regio-selectivity of thermal, uncatalysed 1,3-dipolar cycloadditions between arylazides and mono- or tetra-substituted allenes with different electronic features have been investigated by both conceptual (reactivity indices) and ...
Giorgio Molteni, Alessandro Ponti
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