Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

Subjects: “…fukui function…”
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Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface by Rebaz A. Omer

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Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues by R. Bernadett Vlocskó, Maxim Mastyugin, Béla Török, Marianna Török

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Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT by Juan Frau, Daniel Glossman-Mitnik

“…The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity descriptors that arise from conceptual density functional theory. …”
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Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a by Mónica Alvarado-González, Norma Flores-Holguín, Daniel Glossman-Mitnik

“…The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of the last procedure.…”
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SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study by Poonam Parkar, Ajay Chaudhari, Mahadev Rangnath Sonawane, Balasaheb Jijaba Nagare

“…Molecular orbital analysis supports these findings, showing that the lowest unoccupied molecular orbital (LUMO) is localized on the Si-CNT, while the highest occupied molecular orbital (HOMO) is predominantly located on the SO₂ molecule. Fukui function calculations further show that silicon atom plays a pivotal role by donating electrons to both, the adjacent carbon atoms and the SO₂ molecule. …”
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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

“…Subsequently, we also aim to compute molecular electronic properties such as FMO, NBO, NLO, MESP and Fukui functions to compare them with their corresponding experimental values, wherever available. …”
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Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach by Tuan Dinh, Nguyen Minh Thong, Dinh Quy Huong, Trinh Le Huyen, Tran Duc Manh, Phan Tu Quy, Tran Xuan Mau, Pham Cam Nam

“…Some important chemical factors such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), ΔEL−H (energy gap), and Fukui functions were calculated based on the optimized configuration of AMP at the theoretical level of B3LYP/6-31+G(d,p). …”
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DFT Calculations and Molecular Docking Studies on a Chromene Derivative by Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi

“…Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. …”
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Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM by Suha Wazzan, Nurten Urlu Ozalan

“…In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules QTAIM was carried out at the bond critical point BCP, to reveal the nature of the intermolecular interactions in the investigated ten Pt anticancer drugs, especially, the nature of bonds between Pt atoms and their bond atoms. …”
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Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis by Jesús Francisco Monzón-Bensojo, Manuel A. Flores-Hidalgo, Diana Barraza-Jiménez

“…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, ranging from 5.964 to 7.207 eV), and adiabatic electronic affinity (A, ranging from 2.176 to 2.741 eV); (b) global chemical reactivity indexes such as electronegativity (χ, ranging from 4.121 to 4.974 eV), hardness (η, ranging from 1.812 to 2.233 eV), electrophilicity index (ω, ranging from 4.365 to 5.541 eV), and electroaccepting-electrodonating powers (ω+, ranging from 1.671 to 2.115 eV, and ω−, ranging from 4.375 to 5.273 eV); (c) electron-hole reorganization energies (λ, ranging from 0.225 to 0.519 eV and ranging from 0.168 to 0.425 eV, respectively) and electron-hole extraction potentials (EEP, ranging from 2.570 to 2.966 eV, and HEP, ranging from 5.538 to 7.012 eV, respectively); and (d) local chemical reactivity indexes like condensed Fukui functions (fk), condensed dual descriptor (f2r), and condensed local softness (sk). …”
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