Fukui function

In computational chemistry, the Fukui function or frontier function is a function that describes the electron density in a frontier orbital, as a… (More)
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Computational chemistry
Density functional theoryDocking (molecular)ScigressSourav Pal
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Papers overview

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2013
2013
Hardness potential derivatives and their relation to fukui indices
A simple as well as easy to compute formalism of hardness potential (originally defined by Parr and Gazquez, J. Phys. Chem., 1993… (More)
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2012
2012
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
Building upon our recent studies devoted to the bonding changes in polar reactions [RSC Advances, 2012, 2, 1334 and Org. Biomol… (More)
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2011
2011
The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character.
The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with respect to a change in the… (More)
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2007
2007
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the… (More)
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2007
2007
Paleomagnetic results and K-Ar dating on Miocene rocks in the northern part of Fukui Prefecture, Central Japan with reference to the rotation of Southwest Japan
  • 2007
K-Ar age determination and paleomagnetic measurement have been carried out on the Miocene rocks distributed in Fukui Prefecture… (More)
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2006
2006
NEW SPECIMENS , INCLUDING A GROWTH SERIES , OF FUKUIRAPTOR ( DINOSAURIA , THEROPODA ) FROM THE LOWER CRETACEOUS KITADANI QUARRY OF JAPAN
In addition to the holotype skeleton of Fukuiraptor kitadaniensis, isolated teeth and bones of the same taxon have been collected… (More)
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2005
2005
Do Fukui Function Maxima Relate to Sites of Metabolism? A Critical Case Study
The usefulness of local reactivity descriptors for understanding drug metabolism is investigated. Electrophilic Fukui functions… (More)
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2003
2003
Negative Fukui functions : New insights based on electronegativity equalization
  • Patrick Bultincka
  • 2003
Fukui functions have been calculated for large numbers of organic molecules, and were found to always be positive. Numeric and… (More)
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2002
2002
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density
In the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions… (More)
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2000
2000
Investigation of fuzzily arranged " Hanegi " in traditional wooden building
The purpose of my investigation is to clarify the mechanical characteristics of fuzzily arranged Hanegi (Photo 3) of Japanese… (More)
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