# A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors - the importance of group frontier electron density

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Density functional theory (DFT) is a field enjoying a tremendous recent surge in popularity among theoretical and practical chemists alike because of its ability to more easily handle larger molecular systems than conventional ab initio methods. Until recently, however, assessment of the quality...

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Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties...

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Successive introduction of nitrogen atoms in the cubyl corners instead of Câ€“NO[sub 2] groups of octanitrocubane (CNO[sub 2])[sub 8], the most powerful explosives known to date, leads to a class of energy-rich compounds known as nitroazacubanes. In present work the ab initio...

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Using experimental electron densities, the recent effort of quantifying steric effect within the framework of density functional theory is continued. In this work, steric potential, steric field, and steric charge distributions are systematically examines for diamond and boron nitride crystals....

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Computer simulation methods using orbital level of description only for a selected part of the larger systems are prone to the artificial charge leak to the parts which are described without orbitals. The absence of orbitals in one of the subsystems makes it impossible to impose explicitly the...

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In this article we have tried to critically analyze the factors which cause the condensed Fukui function (FF) indices [f(r)] to attain a negative value in some cases. The evaluation of condensed FF indices needs finite-difference approximation to the electronic charge densities, and the...

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This is a preliminary study toward implementation of analytic density functional response approach for molecules to obtain linear and nonlinear electric properties. The Kohn-Sham framework has been used with Gaussian basis sets. We propose a fully variational approach to obtain the response of...

- The slowly-varying noninteracting electron gas in terms of its kinetic energy density. Ernzerhof, Matthias; Scuseria, Gustavo E.; Hua Guo // Journal of Chemical Physics;3/22/2000, Vol. 112 Issue 12
The noninteracting kinetic energy density Ï„(r)=[FRACTION SHAPE="CASE"][NUM]1[/NUM][DEN]2[/DEN][/FRACTION]âˆ‘[sub i][sup occ]|âˆ‡Ï†[sub i](r)|[sup 2], calculated from the Kohn-Sham orbitals Ï†[sub i], has recently been used to model the exchange energy (E[sub X]). The question...