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Journal articles on the topic 'Fukui index'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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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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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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11

Mi, Hongfu, Wenhe Wang, Yaling Liu, and Taiyang Wang. "Theoretical evaluation of corrosion inhibition performance of six thiadiazole derivatives." Journal of Theoretical and Computational Chemistry 19, no. 02 (2020): 2050010. http://dx.doi.org/10.1142/s0219633620500108.

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Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics simulation methods. Molecular reactivity parameters such as [Formula: see text], [Formula: see text], Fukui index were obtained and revealed that the change in alkyl chain length has little influence on the reactivity of thiadiazole inhibitor molecules. Molecular mechanics calculation results show that the molecule with elongated alkyl chain could form self-assembled membrane with higher stability a

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12

Constantinides, Christos P., Maria Koyioni, Fadwat Bazzi, Maria Manoli, Daniel B. Lawson, and Panayiotis A. Koutentis. "Crystal Structure and Solid-State Packing of 4-Chloro-5H-1,2,3-dithiazol-5-one and 4-Chloro-5H-1,2,3-dithiazole-5-thione." Molecules 26, no. 19 (2021): 5875. http://dx.doi.org/10.3390/molecules26195875.

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The crystal structure and solid-state packing of 4-chloro-5H-1,2,3-dithiazol-5-one and two polymorphs of 4-chloro-5H-1,2,3-dithiazole-5-thione were analyzed and compared to structural data of similar systems. These five-membered S,N-rich heterocycles are planar with considerable bond localization. All three structures demonstrate tight solid-state packing without voids which is attributed to a rich network of short intermolecular electrostatic contacts. These include Sδ+…Nδ−, Sδ+…Oδ−, Sδ+…Clδ− and Sδ+…Sδ− interactions that are well within the sum of their van der Waals radii (∑VDW). B3LYP, BLY

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13

Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study." International Journal of Advanced Chemistry 6, no. 1 (2017): 18. http://dx.doi.org/10.14419/ijac.v6i1.8668.

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In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular propertie

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14

Yu, Shu-Yuan, Xiaoxia Peng, Fuping Wang, Jian Cao, Fei Wang, and Cheng-Gen Zhang. "Density Functional Theory Study of the Regioselectivity in Copolymerization of bis-Styrenic Molecules with Propylene Using Zirconocene Catalyst." Catalysts 12, no. 9 (2022): 1039. http://dx.doi.org/10.3390/catal12091039.

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Density functional theory (DFT) was used to study the regioselectivity of the copolymerization of propylene and the bis-styrenic molecules (DVB and BVPE) using a zirconocene catalyst. This study reveals the following: when hydrogen is introduced to reactivate the catalyst on the vinyl bonds containing DVB or BVPE, the second vinyl bond is inserted into the polymer in a regio-irregular 1,2-way. (I) The 1,2-insertion mode forms more thermodynamically stable products. (II) The 2,1 insertion, DVB-PP1, or BVPE-PP1 needs to rotate 180° along the Zr-C1 bond to complete the process; thus, it is easier

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15

Tahar, Abbaz, Bendjeddou Amel, and Villemin Didier. "Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group." GSC Biological and Pharmaceutical Sciences 3, no. 2 (2018): 011–23. https://doi.org/10.5281/zenodo.4307407.

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We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group 1-4 using the DFT/B3LYP method with 6-31G (d,p) basis set. The optimized structures and geometrical parameters were determined by the same method cited above. In addition, a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive sites. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. The chemical reactivity parameters (chemical hardness and softness, electronegativity,

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16

Kumar, Mukesh, Satyavir Singh, Nazia Siddiqui, and Saleem Javed. "Quantum Computational, Spectroscopic, NHO and Molecular Docking Studies on 1-Methyl-nicotinamide (MNA): An Antithrombotic, Anti-inflammatory, Gastroprotective and Vasoprotective Compound." Asian Journal of Organic & Medicinal Chemistry 6, no. 2 (2021): 128–40. http://dx.doi.org/10.14233/ajomc.2021.ajomc-p326.

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In present work, 1-methylnicotinamide (1-MNA) has been investigated theoretically by density functional theory approach and investigated its vibrational spectroscopy. To complete the structure optimization, determination of vibrational frequencies and other valuable parameters, B3LYP method used with the 6-311++G(d,p) basis set. Atoms in molecules theory (AIM) had been used to evaluate ellipticity, isosurface projection by electron localization function and binding energies. The IR and Raman spectra have also been calculated computationally. NBO analysis employed to determine interactions of d

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17

Gul, Melek, and Serpil Eryılmaz. "Synthesis, Antioxidant Activity and Theoretical Investigation of Isoxazolines Derivatives of Monoterpenoids." Letters in Organic Chemistry 16, no. 6 (2019): 501–10. http://dx.doi.org/10.2174/1570178616666181226154540.

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The 3+2 cycloaddition reactions are important to generate five-membered heterocyclic compounds as well as altering biological activity effects based on structure. In the study, we synthesized new isoxazoline derivatives of different monoterpenoids and examined the structure analysis using spectroscopical analysis methods, reveal changes in the theoretical analysis related to the biological activity. These new compounds exhibit antioxidant activities; DPPH radical scavenging, ferric reducing, metal chelating activities which are significantly higher than the related commercial monoterpenoids. T

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18

Senthilkumar, K., S. S. Naina Mohammed, and S. Kalaiselvan. "Free Radical Scavenging Activity of Dihydrocaffeic Acid: A Quantum Chemical Approach." Asian Journal of Chemistry 33, no. 4 (2021): 937–44. http://dx.doi.org/10.14233/ajchem.2021.23068.

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Based on density functional theory (DFT), to investigate relationships between the antioxidant activity and structure of dihydrocaffeic acid, quantum chemical calculation is used. The optimized structures of the neutral, radical and ionic forms have been carried out by DFT-B3LYP method with the 6-311G(d,p) basis set. Reaction enthalpies related with the hydrogen atom transfer (HAT), single electron transfer proton transfer (SET-PT) and sequential proton loss and electron transfer (SPLET) were calculated in gas and water phase. The HOMO-LUMO energy gap, electron affinity, electronegativity, ion

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19

Mariko, Kalifa, Diabaté Donourou, Koffi Affouet Aurélie, and Niamien Paulin Marius. "Aluminium Corrosion Inhibition in 2M H2SO4 by Three Organics Antipyretics Molecules (Meloxicam, Piroxicam and Tenoxicam): Adsorption, Thermodynamic, DFT, PCA and QSPR Studies." Der Pharma Chemica 15, no. 2 (2023): 14. https://doi.org/10.5281/zenodo.13318821.

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Adsorptions of organic antipyretic molecules (Meloxicam, Tenoxicam and Piroxicam) were investigated at various concentrations and temperatures, using the gravimetric technique. The increase in the concentration of these molecules increased the effectiveness of inhibition efficiency, while the increase in temperature resulted in a decrease in the effectiveness of inhibition efficiency. Adsorption and activation enthalpies and entropies were determined and analysed. Molinspiration software was used to determine molecular properties like molecular weight (M), Total polar surface area (TPSA) and m

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20

Niamien, Paulin Marius, and Mariko Kalifa. "Aluminium Corrosion Inhibition in 2M H2SO4 by Three Organics Antipyretics Molecules (Meloxicam, Piroxicam and Tenoxicam): Adsorption, Thermodynamic, DFT, PCA and QSPR Studies." DER PHARMA CHEMICA 15, no. 2 (2023): 14. https://doi.org/10.4172/0975-413X.15.2.21-34.

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Adsorptions of organic antipyretic molecules (Meloxicam, Tenoxicam and Piroxicam) were investigated at various concentrations and temperatures, using the gravimetric technique. The increase in the concentration of these molecules increased the effectiveness of inhibition efficiency, while the increase in temperature resulted in a decrease in the effectiveness of inhibition efficiency. Adsorption and activation enthalpies and entropies were determined and analysed. Molinspiration software was used to determine molecular properties like molecular weight (M), Total polar surface area (TPSA) and m

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21

Langenaeker, W., M. De Decker, P. Geerlings, and P. Raeymaekers. "Quantum-chemical study of the Fukui function as a reactivity index: probing the acidity of bridging hydroxyls in zeolite-type model systems." Journal of Molecular Structure: THEOCHEM 207, no. 1-2 (1990): 115–30. http://dx.doi.org/10.1016/0166-1280(90)85159-k.

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22

Singh, Meenakshi, Mukesh Kumar, Neha Singh, et al. "Quantum Computational, Spectroscopic and Molecular Docking Studies on N-(4-Hydroxyphenyl)picolinamide." Asian Journal of Organic & Medicinal Chemistry 6, no. 3 (2021): 186–203. http://dx.doi.org/10.14233/ajomc.2021.ajomc-p334.

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In this work, the quantum computations of newly synthesized N-(4-hydroxyphenyl)picolinamide (4-HPP) is focused. Density functional theory (DFT) was used to perform the quantum calculations. The optimized molecular geometry was obtained using the B3LYP and MP2 methods employing 6-311++G(d,p) basis set, which served as the foundation for all subsequent calculations. The experimental data was compared with the calculated vibrational frequencies and NMR spectra. With the use of the molecular electrostatic potential surface (MEP) and the Fukui functions, the charge distribution, reactive regions an

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23

Qi, Yifei, Xiaoyue Zhou, Zhenjie Li, et al. "Photo-Induced Holes Initiating Peroxymonosulfate Oxidation for Carbamazepine Degradation via Singlet Oxygen." Catalysts 12, no. 11 (2022): 1327. http://dx.doi.org/10.3390/catal12111327.

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Peroxymonosulfate (PMS) has been intensively used to enhance the photocatalytic activity of catalysts, which is adopted as an electron acceptor to inhibit the recombination of electrons and holes. However, the effect of holes generated by visible light (VL) on PMS activation is always overlooked. Herein, the VL/Bi2WO6/PMS process was constructed for the efficient removal of organics, in which the degradation rate of carbamazepine (CBZ) increased by over 33.0 times by the introduction of PMS into Bi2WO6 under visible light. The radical quenching and determination experiments confirmed that the

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24

Nakao, Hidetoshi, Ryota Imai, Taro Hamada, et al. "Factors affecting chronic low back pain among high school baseball players in Japan: A pilot study." PLOS ONE 18, no. 1 (2023): e0280453. http://dx.doi.org/10.1371/journal.pone.0280453.

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The prevalence of chronic lower back pain (CLBP) among baseball players is high. CLBP is associated with reduced participation in practice and games. This pilot study examined the factors associated with CLBP among high school baseball players in Fukui, Japan. The participants underwent two health examinations in high school: (1) as first-grade baseball players (baseline) and (2) as second-grade baseball players (follow-up); a total of 59 players who could be followed-up a year later were included in the study. Players were divided into three groups based on whether they had no lower back pain

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25

Krivitskaya, Alexandra V., та Maria G. Khrenova. "Influence of the Active Site Flexibility on the Efficiency of Substrate Activation in the Active Sites of Bi-Zinc Metallo-β-Lactamases". Molecules 27, № 20 (2022): 7031. http://dx.doi.org/10.3390/molecules27207031.

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The influence of the active site flexibility on the efficiency of catalytic reaction is studied by taking two members of metallo-β-lactamases, L1 and NDM-1, with the same substrate, imipenem. Active sites of these proteins are covered by L10 loops, and differences in their amino acid compositions affect their rigidity. A more flexible loop in the NDM-1 brings additional flexibility to the active site in the ES complex. This is pronounced in wider distributions of key interatomic distances, such as the distance of the nucleophilic attack, coordination bond lengths, and covalent bond lengths in

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26

Charest, Paul. "Roy ELLEN et Katsuyoshi FUKUI (dir.), Redefining Nature. Ecology, Culture and Domestication. Berg, Oxford et Washington, 1996, xxii + 664 p., fig., tabl., réf., index." Anthropologie et Sociétés 20, no. 3 (1996): 129. http://dx.doi.org/10.7202/015437ar.

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27

Wang, Xuxu, Ying Wang, Jian Zhang, et al. "Degradation of Diclofenac in Urine by Electro-Permanganate Process Driven by Microbial Fuel Cells." Water 13, no. 15 (2021): 2047. http://dx.doi.org/10.3390/w13152047.

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A novel microbial fuel cell-assisted electro-permanganate process (MFC-PM) was proposed for enhanced diclofenac degradation compared to that of the permanganate oxidation process. By utilizing eco-friendly bio-electricity in situ, the MFC-PM process could activate the simultaneous anodic biological metabolism of urea and the cathodic electro-permanganate process. Density functional analysis and experimental evidence revealed the reactive manganese species (Mn(VII)aq, Mn(VI)aq, Mn(V)aq, and Mn(III)aq), generated via single electron transfer, contributed to diclofenac degradation in the cathodic

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Suzuki, Takahito, Reina Hori, Kazutaka Takeuchi, et al. "Venous Thromboembolism in Japanese Patients With Pancreatic Cancer." Clinical and Applied Thrombosis/Hemostasis 27 (January 2021): 107602962110517. http://dx.doi.org/10.1177/10760296211051766.

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Objective Pancreatic ductal adenocarcinoma (PDAC) is the fourth leading cause of cancer-related deaths in Japan. Previous studies from other countries have reported venous thromboembolism prevalence rates of 12 to 36% in patients with pancreatic cancer. In this study, we aimed to determine the incidence of VTE in patients with PDAC in Japan and compare the characteristics of patients with and without VTE. Methods In this retrospective cohort study, clinicopathological characteristics of patients with and without concomitant VTE were compared. Patients Patients with PDAC treated at Fukui Prefec

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Dao, Duy Quang. "CORROSION INHIBITION PERFOMANCE OF FOUR NATURAL THIAZOLE DERIVATIVES: QUANTUM CHEMICAL AND MONTE CARLO SIMULATION STUDIE." Vietnam Journal of Science and Technology 55, no. 6A (2018): 35. http://dx.doi.org/10.15625/2525-2518/55/6a/12363.

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Some thiazole derivatives: 2-acetyl-thiazole, 2-isobutyl-thiazole, 4-methyl-5-(2-hydroxyethyl)-thiazole, 2,4,5-trimethyl-thiazole used as corrosion inhibitors for iron were calculated at DFT-PBEPBE/6-31+G(d,p) level of theory and by Monte Carlo simulations. Quantum chemical parameters such as EHOMO, ELUMO, and HOMO and LUMO energy gap, chemical potential (m), electronegativity (c), global hardness (h), softness (S), dipole moment and electrophilicity index (w) have been calculated and discussed in detail to evaluate their inhibiting effectiveness. Mulliken-charges distribution and Fukui functi

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Zhang, Bolin, Yu Chen, Yongjian Wang, Igor Ying Zhang, and Rongfu Huang. "Utilization of Fe-Ethylenediamine-N,N′-Disuccinic Acid Complex for Electrochemical Co-Catalytic Activation of Peroxymonosulfate under Neutral Initial pH Conditions." Molecules 28, no. 17 (2023): 6290. http://dx.doi.org/10.3390/molecules28176290.

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The ethylenediamine-N,N′-disuccinic acid (EDDS) was utilized to form Fe-EDDS complex to activate peroxymonosulfate (PMS) in the electrochemical (EC) co-catalytic system for effective oxidation of naphthenic acids (NAs) under neutral pH conditions. 1-adamantanecarboxylic acid (ACA) was used as a model compound to represent NAs, which are persistent pollutants that are abundantly present in oil and gas field wastewater. The ACA degradation rate was significantly enhanced in the EC/PMS/Fe(III)-EDDS system (96.6%) compared to that of the EC/PMS/Fe(III) system (65.4%). The addition of EDDS led to t

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31

Zheng, Hongling, Xin Yang, Qiuyu Zhang, Joanne Yi Hui Toy, and Dejian Huang. "Food Grade Synthesis of Hetero-Coupled Biflavones and 3D-Quantitative Structure–Activity Relationship (QSAR) Modeling of Antioxidant Activity." Antioxidants 14, no. 6 (2025): 742. https://doi.org/10.3390/antiox14060742.

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Biflavonoids are a unique subclass of dietary polyphenolic compounds known for their diverse bioactivities. Despite these benefits, these biflavonoids remain largely underexplored due to their limited natural availability and harsh conditions required for their synthesis, which restricts broader research and application in functional foods and nutraceuticals. To address this gap, we synthesized a library of rare biflavonoids using a radical–nucleophile coupling reaction previously reported by our group. The food grade coupling reaction under weakly alkaline water at room temperature led to iso

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Coulibaly, Nagnonta Hippolyte, Yapi Serge Brou, Sagne Akpa, Juan Creus, and Albert Trokourey. "Corrosion Inhibition of Copper in 2M Nitric Acid Solution by 2-(Thiobenzyl)-5-Nitro-1H-Benzimidazole." INTERNATIONAL JOURNAL OF APPLIED PHARMACEUTICAL SCIENCES AND RESEARCH 3, no. 04 (2018): 54–63. http://dx.doi.org/10.21477/ijapsr.3.4.2.

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Pickling with nitric acid is commonly practiced in industry for finishing metal surfaces. The use of inhibitors during the pickling operation is of very recent origin. The TBNBI inhibition effect on copper corrosion in 2M nitric acid solution was investigated by weight loss method in relation to the temperature (25 to 40°C) and inhibitor concentration range 10-4 to 5.10-3 M. The results show that TBNBI is a good inhibitor for copper and the inhibition efficiency increases with concentration of TBNBI but decreases with increase in temperature. The adsorption parameters (ΔGa0ds ,ΔHa0ds ,ΔSa0ds )

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33

McKean, Margaret A. "Japan and the New Ocean Regime. By Robert L. Friedheim, George O. TottenIII, Haruhiro Fukui , Boulder, Colo.: Westview Press, 1984. xv, 383 pp. Tables, Figures, Index. $28.50 (paper)." Journal of Asian Studies 45, no. 3 (1986): 594–96. http://dx.doi.org/10.2307/2056549.

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34

Imai, Lauren, Kirsten Baron, Matthew Toyama, et al. "Abstract P6-05-30: Effects of a 12-Week Exercise Program on Breast Cancer Survivors’ Quality of Life." Cancer Research 83, no. 5_Supplement (2023): P6–05–30—P6–05–30. http://dx.doi.org/10.1158/1538-7445.sabcs22-p6-05-30.

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Abstract Background: Previous studies have demonstrated that breast cancer survivors commonly experience a decrease in quality of life including an increased risk of depression, insomnia, cancer-related fatigue, and negative body image. Several studies have shown that exercise interventions, such as yoga, Pilates, water aerobics, and strengthening exercises, can improve survivors’ quality of life. We implemented a 12-week exercise program in breast cancer survivors and evaluated body composition and quality of life changes. Here we discuss our findings evaluating 5 quality of life questionnair

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Beig, Nosheen, Varsha Goyal, Raakhi Gupta, and Raj K. Bansal. "N-Heterocyclic Carbenes–CuI Complexes as Catalysts: A Theoretical Insight." Australian Journal of Chemistry 74, no. 7 (2021): 503. http://dx.doi.org/10.1071/ch20332.

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The electronic structures of N-heterocyclic carbenes (NHC) imidazolinylidene, thiazolinylidene, imidazolylidene, thiazolylidene, and 1,2,4-triazolylidene and their complexes with cuprous halides (CuX, X=Cl, Br, I) were investigated theoretically at the B3LYP/def2-SVP level. In contrast to other NHCs, imidazolylidene and 1,2,4-triazolylidene do not dimerize owing to the negligible coefficient of the vacant p-orbital at the carbene centre in their respective LUMOs. This is further supported by their greater thermodynamic and kinetic stabilities revealed by greater activation free energies and sm

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Sun, Shuhai, Zhonghe Wang, Qikun Pu, et al. "Identification and Mechanistic Analysis of Toxic Degradation Products in the Advanced Oxidation Pathways of Fluoroquinolone Antibiotics." Toxics 12, no. 3 (2024): 203. http://dx.doi.org/10.3390/toxics12030203.

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The degradation of fluoroquinolones (FQs) via advanced oxidation processes (AOPs) is a promising avenue, yet the complete mineralization of certain FQ molecules remains elusive, raising concerns about the formation of toxic by-products. This study delineates five primary AOP degradation pathways for 16 commercially available FQ molecules, inferred from existing literature. Density functional theory (DFT) was employed to calculate the bond dissociation energies within these pathways to elucidate the correlation between bond strength and molecular architecture. Subsequently, Comparative Molecula

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Mohanta, U. K., H. B. Rana, B. Devkota, and T. Itagaki. "Molecular and phylogenetic analyses of the liver amphistome Explanatum explanatum (Creplin, 1847) Fukui, 1929 in ruminants from Bangladesh and Nepal based on nuclear ribosomal ITS2 and mitochondrial nad1 sequences." Journal of Helminthology 91, no. 4 (2016): 497–503. http://dx.doi.org/10.1017/s0022149x16000420.

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AbstractExplanatum explanatum flukes, liver amphistomes of ruminants, cause significant economic loss in the livestock industry by inducing severe liver damage. A total of 66 flukes from 26 buffaloes and 7 cattle in four different geographic areas of Bangladesh and 20 flukes from 10 buffaloes in the Chitwan district of Nepal were subjected for analysis. The sequences (442 bp) of the second internal transcribed spacer (ITS2) of ribosomal DNA and the variable fragments (657 bp) of mitochondrial nicotinamide dehydrogenase subunit 1 (nad1) of E. explanatum flukes from Bangladesh and Nepal were ana

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Monzón-Bensojo, Jesús Francisco, Manuel A. Flores-Hidalgo, and Diana Barraza-Jiménez. "Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis." International Journal of Photoenergy 2019 (April 2, 2019): 1–17. http://dx.doi.org/10.1155/2019/7432848.

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Geometrical and electronic properties of the main photosynthetic pigments in higher plants such as chlorophylls and xanthophylls were studied to find potential candidates that were able to participate in an eventual zeolite-dye artificial antenna. CRDFT (chemical reactivity density functional theory) and TD-DFT (time-dependent DFT) methods were employed in ground-state and excited-state calculations, respectively. The evaluated electronic properties at the gas phase included (a) energies such as HOMO-LUMO band gap (H-L, ranging from 2.168 to 2.504 eV), adiabatic ionization potential (I, rangin

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Krivitskaya, Alexandra V., and Maria G. Khrenova. "Evolution of Ceftriaxone Resistance of Penicillin-Binding Proteins 2 Revealed by Molecular Modeling." International Journal of Molecular Sciences 24, no. 1 (2022): 176. http://dx.doi.org/10.3390/ijms24010176.

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Penicillin-binding proteins 2 (PBP2) are critically important enzymes in the formation of the bacterial cell wall. Inhibition of PBP2 is utilized in the treatment of various diseases, including gonorrhea. Ceftriaxone is the only drug used to treat gonorrhea currently, and recent growth in PBP2 resistance to this antibiotic is a serious threat to human health. Our study reveals mechanistic aspects of the inhibition reaction of PBP2 from the wild-type FA19 strain and mutant 35/02 and H041 strains of Neisseria Gonorrhoeae by ceftriaxone. QM(PBE0-D3/6-31G**)/MM MD simulations show that the reactio

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Juan, S. Gómez-Jeria. "A Note on Local Molecular Orbitals and Non-linear terms in the Klopman-Peradejordi-Gómez QSAR Method." Chemistry Research Journal 9, no. 1 (2024): 50–57. https://doi.org/10.5281/zenodo.11273612.

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<strong>Abstract </strong> Local Molecular Orbitals and non-linear terms within the Klopman-Peradejordi-Gómez QSAR (KPG) method are analyzed in detail. This investigation will be helpful in the interpretation of the QSAR equations obtained with the KPG method and to look for some nonlinear terms for their potential future use in the master equation.

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Jezierska, Aneta, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, and Jarosław J. Panek. "Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches." International Journal of Molecular Sciences 22, no. 15 (2021): 8033. http://dx.doi.org/10.3390/ijms22158033.

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Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory

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Ernesto, López-Chávez, García-Quiroz Alberto, Peña-Castañeda Yesica Antonia, et al. "Sites and Zones of Maximum Reactivity of the most Stable Structure of the Receptor-binding Domain of Wild-type SARS-CoV-2 Spike Protein: A Quantum Density Functional Theory Study." Journal of Clinical Intensive Care and Medicine 9, no. 1 (2024): 008–16. http://dx.doi.org/10.29328/journal.jcicm.1001047.

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Today, it is well known that Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has four types of proteins within its structure, between them the spike protein (S). The infection mechanism is carried out by the entry of the virus into the human host cell through the S protein, which strongly interacts with the human cell receptor angiotensin-converting enzyme 2 (ACE2). In this work, we propose an atomic model of the Receptor Binding Domain (RBD) of the S spike protein of the wild-type SARS-CoV-2 virus. The molecular structure of the model was composed of 50 amino acids that were chem

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Sausmikat, Nora. "Book Reviews : Lowell DITTMER, Haruhiro FUKUI, Peter N.S. LEE, eds., Informal Politics in East Asia. Cambridge: Cambridge University Press, 2000. 342 pp., with glossary and index. ISBN: 0-521-64232-9 (hc), 0-521-64538-7 (pbk). Price: $59.95 (hc), $19.95 (pbk)." China Information 15, no. 2 (2001): 165–68. http://dx.doi.org/10.1177/0920203x0101500213.

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Parnwell, Michael J. G. "Thailand - Food and Population in a Northeast Thai Village. By Hayao Fukui. Translated by Peter Hawkes. Honolulu: University of Hawaii Press: Monographs of the Center for Southeast Asian Studies, Kyoto University. English-Language Series, no. 19, 1993. Pp. xxii, 421. Figures, Tables, Appendices, Bibliography, Index." Journal of Southeast Asian Studies 30, no. 1 (1999): 196–98. http://dx.doi.org/10.1017/s0022463400008304.

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Liang, Jieyu, Chao Ren, Yi Li, et al. "Using Enhanced Gap-Filling and Whittaker Smoothing to Reconstruct High Spatiotemporal Resolution NDVI Time Series Based on Landsat 8, Sentinel-2, and MODIS Imagery." ISPRS International Journal of Geo-Information 12, no. 6 (2023): 214. http://dx.doi.org/10.3390/ijgi12060214.

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Normalized difference vegetation index (NDVI) time series data, derived from optical images, play a crucial role for crop mapping and growth monitoring. Nevertheless, optical images frequently exhibit spatial and temporal discontinuities due to cloudy and rainy weather conditions. Existing algorithms for reconstructing NDVI time series using multi-source remote sensing data still face several challenges. In this study, we proposed a novel method, an enhanced gap-filling and Whittaker smoothing (EGF-WS), to reconstruct NDVI time series (EGF-NDVI) using Google Earth Engine. In EGF-WS, NDVI calcu

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Kanaya, Yugo, Xiaole Pan, Takuma Miyakawa, et al. "Long-term observations of black carbon mass concentrations at Fukue Island, western Japan, during 2009–2015: constraining wet removal rates and emission strengths from East Asia." Atmospheric Chemistry and Physics 16, no. 16 (2016): 10689–705. http://dx.doi.org/10.5194/acp-16-10689-2016.

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Abstract. Long-term (2009–2015) observations of atmospheric black carbon (BC) mass concentrations were performed using a continuous soot-monitoring system (COSMOS) at Fukue Island, western Japan, to provide information on wet removal rate constraints and the emission strengths of important source regions in East Asia (China and others). The annual average mass concentration was 0.36 µg m−3, with distinct seasonality; high concentrations were recorded during autumn, winter, and spring and were caused by Asian continental outflows, which reached Fukue Island in 6–46 h. The observed data were cat

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Chen, Nai-Tzu, Lai-Man Tam, Jer-Horng Wu, et al. "Changes in Ambient Bacterial Community in Northern Taiwan during Long-Range Transport: Asian Dust Storm and Frontal Pollution." Atmosphere 13, no. 5 (2022): 841. http://dx.doi.org/10.3390/atmos13050841.

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Long-range transport (LRT) can carry air pollutants to downwind areas. However, studies about the impacts of LRT on bacterial communities are few. This study investigated the influence of Asian dust storms (ADS) and frontal pollution (FP) on bacterial communities in ambient air using next-generation sequencing (NGS) and Terminal Restriction Fragment Length Polymorphism (T-RFLP). Air samples were collected at Cape Fugui (CF) and National Taiwan University (NTU) in northern Taiwan before (or background days), during, and after LRTs from November 2013 to March 2015. The richness, H index, and eve

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Sánchez-Márquez, Jesús, David Zorrilla, Antonio Sánchez-Coronilla, et al. "Introducing “UCA-FUKUI” software: reactivity-index calculations." Journal of Molecular Modeling 20, no. 11 (2014). http://dx.doi.org/10.1007/s00894-014-2492-1.

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Cedillo, Andrés, and Renato Contreras. "A Local Extension of the Electrophilicity Index Concept." Journal of the Mexican Chemical Society 56, no. 3 (2017). http://dx.doi.org/10.29356/jmcs.v56i3.287.

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A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or fragments follows from its relation to the Fukui function and the local softness. Differences between these quantities are discussed and they are tested in a model system. The analysis shows that the local e

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Almeida, Antonio Luiz, and João Batista Lopes Martins. "Geometries, Reactivity and Binding Energy of Urea on Mg9O9." Open Science Journal 5, no. 3 (2020). http://dx.doi.org/10.23954/osj.v5i3.2494.

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In this paper we present global and local reactivity results of the urea gas phase molecule and gas phase (MgO)18 agglomerated for understand charge distribution and binding energy (MgO)-UREA. We analyze the quantum chemical descriptors, ionization potential (I), electron affinity (A), chemical hardness (ɳ), chemical potential (μ) and Global Philicity Index (ω) and site reactivity or site selectivity condensed Fukui function analysis of the distribution of atomic charges investigated with methods of Mulliken, Merz-Kolman and Natural Atomic Charges. For instance, the binding energies of MgO-Ure

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