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Relevant bibliographies by topics / Fukui index

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Academic literature on the topic 'Fukui index'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "Fukui index"

1

Rahmouni, Ali, Moufida Touhami, and Tahar Benaissa. "Fukui Indices as QSAR Model Descriptors." International Journal of Chemoinformatics and Chemical Engineering 6, no. 2 (2017): 31–44. http://dx.doi.org/10.4018/ijcce.2017070103.

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This article describes the Quantitative structure–activity relationship models of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine inhibition of the human immunodeficiency virus (HIV-1) reverse transcriptase (RT) was developed using the multi linear regressions method. These studies were performed using 60 compounds with the help of quantum descriptors as Ionization Potential, Electron Affinity, Softness, global Electrophilicity index and Fukui functions. These indices are obtained at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using sta

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2

Langenaeker, W., K. Demel, and P. Geerlings. "Quantum-chemical study of the Fukui function as a reactivity index." Journal of Molecular Structure: THEOCHEM 234 (September 1991): 329–42. http://dx.doi.org/10.1016/0166-1280(91)89021-r.

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3

Langenaeker, W., K. Demel, and P. Geerlings. "Quantum-chemical study of the Fukui function as a reactivity index." Journal of Molecular Structure: THEOCHEM 259 (July 1992): 317–30. http://dx.doi.org/10.1016/0166-1280(92)87022-r.

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4

Jongky Wuner Alfius Kamagi and Frans Victor Rattu. "Condition of Coral And Reef Fish in Four Diving Areas Frequently Visited During Marine Tourism in Bunaken National Park." International Journal of Tourism Business Research 3, no. 2 (2024): 299–307. https://doi.org/10.29303/intour.v3i2.1464.

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Bunaken National Park is one of the special interest tourism destinations with diving as its main attraction. Bunaken National Park is not only famous for its diversity of marine biota such as fish, mammals and marine reptiles, but also for the uniqueness of marine animals such as pygmy seahorses and nudibranchs. Bunaken National Park, especially on Bunaken Island, is also famous for its unique underwater landscape in the form of coral reef walls. The purpose of this study was to see the condition of coral cover and the diversity of reef fish in 4 diving areas on Bunaken Island. The data colle

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5

Pop, Raluca, Mihai Medeleanu, Mircea Diudea, Beata Szefler, and Jerzy Cioslowski. "Fullerenes patched by flowers with octagonal core." Open Chemistry 12, no. 1 (2014): 90–97. http://dx.doi.org/10.2478/s11532-013-0358-5.

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AbstractThe aromatic character of three different flowers of general formula [n:(p i,p j)n/2], namely [8:(5,7)4], [8:(6,6)4] and [8:(5,6)4], has been evaluated by means of geometric (HOMA index), energetic (heats of formation) and magnetic criteria (NICS index, exaltation of magnetic susceptibility). Also, the reactivity descriptors within the DFT approach -absolute hardness, electrophilicity, Fukui functions — have been computed. All the different methods used for estimating the aromaticity led to a unitary conclusion. Two fullerene structures, patched by the most stable 8-Sumanene flower, ha

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6

Padmanabhan, J., R. Parthasarathi, U. Sarkar, V. Subramanian, and P. K. Chattaraj. "Effect of solvation on the condensed Fukui function and the generalized philicity index." Chemical Physics Letters 383, no. 1-2 (2004): 122–28. http://dx.doi.org/10.1016/j.cplett.2003.11.013.

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7

Aliaga, Carolina, and Eduardo A. Lissi. "Comparison of the free radical scavenger activities of quercetin and rutin An experimental and theoretical study." Canadian Journal of Chemistry 82, no. 12 (2004): 1668–73. http://dx.doi.org/10.1139/v04-151.

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Natural radical scavengers have recently received considerable interest owing to the role of free radicals in causing oxidative stress in living organisms. Flavonoids constitute one of the most important families of molecules with antioxidant activities, a characteristic associated with the presence in their structure of hydroxyl groups bound to aromatic rings. Quercetin is a potent antioxidant whose high reactivity could be associated with the presence of the OH group in the C ring. To address the role of this group in quercetin's free radical scavenging capacity, we have carried out experime

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8

ERKAN, Sultan, and Doğan Can DİKYOL. "Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities." Cumhuriyet Science Journal 43, no. 2 (2022): 246–56. http://dx.doi.org/10.17776/csj.1054772.

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Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole were optimized at the B3LYP/6-31G(d) level. Structural parameters were examined. In the structural determination, IR and NMR techniques, which are spectroscopic methods, were applied. Quantum chemical parameters giving global properties such as the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, hardness (η), softness (σ), chemical potential (µ), electronegativi

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Zamora, P. P. Zamora. "Theoretical study of Aniline-Thiophene based Polymers." JOURNAL OF ADVANCES IN CHEMISTRY 6, no. 2 (2017): 982–89. http://dx.doi.org/10.24297/jac.v6i2.6582.

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In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptorâ€”a local reactivity descriptor derived from conceptual density functional theoryâ€” and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how t

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10

Rocha, Kelvyn M. L., Érica C. M. Nascimento, Rafael C. C. de Jesus, and João B. L. Martins. "In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I." Molecules 29, no. 17 (2024): 4254. http://dx.doi.org/10.3390/molecules29174254.

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Four afatinib derivatives were designed and modeled. These derivatives were compared to the known tyrosine-kinase inhibitors in treating Chronic Myeloid Leukemia, i.e., imatinib and ponatinib. The molecules were evaluated through computational methods, including docking studies, the non-covalent interaction index, Electron Localization and Fukui Functions, in silico ADMET analysis, QTAIM, and Heat Map analysis. The AFA(IV) candidate significantly increases the score value compared to afatinib. Furthermore, AFA(IV) was shown to be relatively similar to the ponatinib profile when evaluating a ra

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Books on the topic "Fukui index"

1

Akira, Moriki. Nihon keizai no fukai shisu: Kono mama de wa kuni no daidokoro ga abunai = The crushing discomfort index lies in the Japanese economy. Gakuyo Shobo, 1992.

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