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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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6 relations

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
Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures
2014
2014
PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS
In this work we have performed a QSAR study of atmospheric reactions with hydroxyl radical, at the B3LYP level of theory with 6… 
2013
2013
Synthesis of 15N-labeled vicinal diamines through N-activated chiral aziridines: tools for the NMR study of platinum-based anticancer compounds
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… 
2008
2008
Distribution of sulfate-reducing bacteria in fish farm sediments on the coast of southern Fukui Prefecture, Japan
The distribution of sulfate-reducing bacteria (SRB) was investigated in the sediments below fish cages used for torafugu… 
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… 
1985
1985
A new relationship between the Fukui coefficient and optimal current value for low-noise operation of field-effect transistors
In this letter, a new relationship is derived between the Fukui coefficient, appearing in the Fukui's equation, and the optimal… 
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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