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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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Related topics
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6 relations
Broader (1)
Computational chemistry
Density functional theory
Docking (molecular)
Scigress
Sourav Pal
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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
V. Aswathy
,
Sabiha Alper-Hayta
,
+8 authors
C. Van Alsenoy
2017
Corpus ID: 51992814
2014
2014
PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS
Zhen Chen
,
Xinliang Yu
,
Xianwei Huang
,
Shihua Zhang
2014
Corpus ID: 93226497
In this work we have performed a QSAR study of atmospheric reactions with hydroxyl radical, at the B3LYP level of theory with 6…
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2013
2013
Synthesis of 15N-labeled vicinal diamines through N-activated chiral aziridines: tools for the NMR study of platinum-based anticancer compounds
Gilles Berger
,
M. Gelbcke
,
E. Cauet
,
M. Luhmer
,
J. Nève
,
F. Dufrasne
2013
Corpus ID: 97012074
2011
2011
Chemical Reactivity of Atrazine Employing the Fukui Function
L. Mendoza-Huizar
,
C. H. Rios-Reyes
2011
Corpus ID: 98188087
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…
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2008
2008
Distribution of sulfate-reducing bacteria in fish farm sediments on the coast of southern Fukui Prefecture, Japan
Naoki Kawahara
,
Kotaro Shigematsu
,
Satoko Miura
,
T. Miyadai
,
R. Kondo
2008
Corpus ID: 51902295
The distribution of sulfate-reducing bacteria (SRB) was investigated in the sediments below fish cages used for torafugu…
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1998
1998
Biocontrol of Phytophthora capsici by Serratia marcescens F-1-1 and Analysis of Biocontrol Mechanisms Using Transposon-insertion Mutants
H. Okamoto
,
Mamoru Sato
,
Z. Sato
,
M. Isaka
1998
Corpus ID: 67785469
An antagonistic bacterium against Phytophthora capsici, the pathogen of damping-off of cucumber, was isolated from the…
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1997
1997
Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a derivation of localized Kohn–Sham orbitals
Guangkun Liu
1997
Corpus ID: 44212021
Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital…
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1990
1990
Paleomagnetic results and K-Ar dating on Miocene rocks in the northern part of Fukui Prefecture, Central Japan
T. Nakajima
,
Y. Sawada
,
T. Nakagawa
,
Akiyo Hayashi
,
T. Itaya
1990
Corpus ID: 54791233
K-Ar age determination and paleomagnetic measurement have been carried out on the Miocene rocks distributed in Fukui Prefecture…
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1985
1985
A new relationship between the Fukui coefficient and optimal current value for low-noise operation of field-effect transistors
D. Delagebeaudeuf
,
J. Chevrier
,
M. Laviron
,
P. Delescluse
IEEE Electron Device Letters
1985
Corpus ID: 46674573
In this letter, a new relationship is derived between the Fukui coefficient, appearing in the Fukui's equation, and the optimal…
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1981
1981
Occurrence of tetrodotoxin in the ivory shell Babylonia japonica from wakasa bay.
T. Yasumoto
,
Y. Oshima
,
M. Hosaka
,
S. Miyakoshi
1981
Corpus ID: 54498077
During the surveillance on paralytic shellfish toxins in Fukui Prefecture, the Japanese ivory shell Babylonia japonica collected…
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