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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… 
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Broader (1)

Computational chemistry
Density functional theoryDocking (molecular)ScigressSourav Pal

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
New Coated Carbide Grades for Cast Iron Turning
Indexable inserts used for cutting tools, which are made by coating the surface of cemented carbide with a hard ceramic film… 
2012
2012
Prediction of Temperature and Water Level in a Spent Fuel Pit during Loss of All AC Powers
Chihiro YANAGI1,, Michio MURASE1, Yoshitaka YOSHIDA1 and Takayoshi KUSUNOKI2 1Institute of Nuclear Technology, Institute of… 
2011
2011
Chemical Reactivity of Atrazine Employing the Fukui Function
In the present work we calculated reactivity descriptors for atrazine at MP2/6-311++G(2d,2p)//B3LYP/6-311++G(2d,2p) level in… 
2011
2011
Factors affecting the local occurrence of the near-threatened bitterling (Tanakia lanceolata) in agricultural canal networks: strong attachment to its potential host mussels
Ecologically specialized species may be more susceptible to anthropogenic impacts than generalist species. Japan’s native… 
2005
2005
Head-disk interface modeling with lattice Boltzmann method
Molecular rarefaction within gaseous lubricating films is critical to the analysis of the head-disk interface (HDI) as the… 
Review
2000
Review
2000
Distributional characteristics of benthic organisms in shallow sublittoral rocky areas of Mikuni, Fukui prefecture [Japan]: Part of the survey on the effects of the Nakhodka oil spill
1998
1998
Biocontrol of Phytophthora capsici by Serratia marcescens F-1-1 and Analysis of Biocontrol Mechanisms Using Transposon-insertion Mutants
An antagonistic bacterium against Phytophthora capsici, the pathogen of damping-off of cucumber, was isolated from the… 
1997
1997
Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a derivation of localized Kohn–Sham orbitals
Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital… 
1990
1990
Paleomagnetic results and K-Ar dating on Miocene rocks in the northern part of Fukui Prefecture, Central Japan
K-Ar age determination and paleomagnetic measurement have been carried out on the Miocene rocks distributed in Fukui Prefecture… 
1981
1981
Occurrence of tetrodotoxin in the ivory shell Babylonia japonica from wakasa bay.
During the surveillance on paralytic shellfish toxins in Fukui Prefecture, the Japanese ivory shell Babylonia japonica collected… 
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