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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2013
2013
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
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 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
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
  • 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
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
The usefulness of local reactivity descriptors for understanding drug metabolism is investigated. Electrophilic Fukui functions… (More)
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2003
2003
  • 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
In the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions… (More)
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2000
2000
The purpose of my investigation is to clarify the mechanical characteristics of fuzzily arranged Hanegi (Photo 3) of Japanese… (More)
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