Keywords: عملکرد فوکویی; QSAR; Polyhalogenated dibenzo-p-furans; Density functional theory; NA bases; Charge transfer; Fukui function;
مقالات ISI عملکرد فوکویی (ترجمه نشده)
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Keywords: عملکرد فوکویی; Vibrational spectroscopy; Ultraviolet-visible; Density functional theory; Fukui function; Natural bond orbital; Molecular docking;
Keywords: عملکرد فوکویی; DFT; Fukui function; EDA; Metallocenes; Helical ligands;
Keywords: عملکرد فوکویی; Benzo[a]pyrene; Micro crystal; UV-Vis; Fluorescence; DFT; Fukui function;
Keywords: عملکرد فوکویی; DFT calculations; Calmagite; Conformational analysis; Reactivity; Protonation and deprotonation; Fukui function
Keywords: عملکرد فوکویی; Conceptual DFT; Aziridines; Fukui function; Fukui indices; Reactivity descriptors; Population analysis;
Keywords: عملکرد فوکویی; Lewis acid-base adducts; Fukui function; Chemical reactivity; Imaginary harmonic frequencies;
Molecular docking, molecular modeling, vibrational and biological studies of some new heterocyclic α-aminophosphonates
Keywords: عملکرد فوکویی; Anticancer agents; Quinazolinone derivatives; α-Aminophosphonates NBO analysis; Fukui function; Computational studies; Vibrational studies;
Synthesis, spectroscopic, and DFT quantum chemical studies of 3- and 4-pyridylacetonitriles
Keywords: عملکرد فوکویی; FTIR; FT-Raman; DFT; NLO effect; HOMO-LUMO; MESP; NBO analysis; NMR; UV; Fukui function; Pyridylacetonitriles;
Local reactivity through fukui function on endohedral mono-metallofullerenes
Keywords: عملکرد فوکویی; Mono-endohedral fullerene; DFT calculations; Fukui function;
Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid
Keywords: عملکرد فوکویی; Vibrational spectra; Dye sensitized solar cell; Reduced density gradient; Fukui function; Docking;
Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies
Keywords: عملکرد فوکویی; DFT; FT-IR; NLO; Fukui function; Molecular docking;
Structure, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study on 3,3'-((4-(trifluoromethyl)phenyl)methylene)bis(2-hydroxynaphthalene-1,4-dione), a promising anticancerous bis-lawsone derivative
Keywords: عملکرد فوکویی; 3,3'-((4-(Trifluoromethyl)phenyl)methylene)bis(2-hydroxynaphthalene-1,4-dione); Lawsone derivative; FT-IR; NMR; Fukui function; Molecular docking;
Theoretical analysis of CO interaction with second-row dicarbides C2X (X = Na-Cl)
Keywords: عملکرد فوکویی; Second-row dicarbides; Density functional theory; CO molecule; Fukui function; QTAIM;
Synthesis, X-ray structure analysis, thermodynamic and electronic properties of 4-acetamido benzaldehyde using vibrational spectroscopy and DFT calculations
Keywords: عملکرد فوکویی; FT-Raman; FT-IR; Fukui function; 4ABA; XRD; Computational study;
Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group
Keywords: عملکرد فوکویی; Single crystal; Fukui function; Spectral analysis; DFT;
Adsorption of H2 on Ga24N24 cluster; A density functional theory investigation
Keywords: عملکرد فوکویی; Hydrogen storage; Adsorption; Gallium nitride clusters; Fukui function; DFT; Reduced density gradient;
Fast characterization of C-glycoside acetophenones in Medemia argun male racemes (an Ancient Egyptian palm) using LC-MS analyses and computational study with their antioxidant effect
Keywords: عملکرد فوکویی; Medemia argun; Male racemes; C-glycosides acetophenones; LC-MS; DFT; Fukui function;
Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies
Keywords: عملکرد فوکویی; DFT; FTIR; FT-Raman; 1H and 13C NMR; UV-Vis; Fukui function;
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method
Keywords: عملکرد فوکویی; DFT; Band gap; NLO; Fukui function; Antimicrobial; Molecular docking;
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide
Keywords: عملکرد فوکویی; DFT; NLO; NBO; MEP; Fukui function; Molecular docking;
Thermodynamical vibronic coupling constant and density: Chemical potential and vibronic coupling in reactions
Keywords: عملکرد فوکویی; Vibronic coupling; Conceptual density functional theory; Reactivity index; Fukui function; Electron-phonon coupling;
Regioselectivity of third-row maingroup dicarbides, C2X (XÂ =Â K-Br) for CO interaction: Fukui function and topological analyses
Keywords: عملکرد فوکویی; Main-row group dicarbides; Regioselectivity; Density functional theory; Fukui function; QTAIM;
Mechanisms of cascade reactions between N-methylindole and sulfonylazides via Huisgen cycloaddition: A theoretical investigation
Keywords: عملکرد فوکویی; N-methylindole; Sulfonylazides; Huisgen cycloaddition; Fukui function; Dual descriptor
Vibrational spectroscopic, structural and quantum chemical studies on N-phenyl-3-pyridinecarboxamide
Keywords: عملکرد فوکویی; Vibrational spectral analysis; Ultraviolet–visible spectral analysis; Density functional theory studies; Fukui function; Natural bond orbital analysis; Molecular reactivity analysis
Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid
Keywords: عملکرد فوکویی; HEPES; FTIR; NMR; HOMO–LUMO; Fukui function
Novel D–π–A structured porphyrin dyes containing various diarylamino moieties for dye-sensitized solar cells
Keywords: عملکرد فوکویی; Dye-sensitized solar cells; Porphyrin; Photovoltaic; Meso position; Fukui function; Charge transfer
Quantum chemical studies on structural, vibrational, NBO and hyperpolarizability of N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid
Keywords: عملکرد فوکویی; AMPSO; FTIR; NBO; MEP; Fukui function
NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods
Keywords: عملکرد فوکویی; 1-Phenyl-1-propanol; Chemical shifts; NBO; Hyperpolarizability; HOMO–LUMO; Fukui function
DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid
Keywords: عملکرد فوکویی; CHES; FTIR; NMR; HOMO–LUMO; Fukui function
Conformational stability, spectroscopic (FT-IR, FT-Raman and UV–Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory
Keywords: عملکرد فوکویی; Vibrational spectra; DFT calculations; Vibrational analysis; Hyperpolarizability; Fukui function; PES scan
Mechanisms of water-promoted aryl azide conversion into N-alkylated aniline: Two competitive pathways
Keywords: عملکرد فوکویی; DFT; Aryl azide; Bu2BOTf; Fukui function; Dual descriptor;
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations
Keywords: عملکرد فوکویی; 1-Phenyl-2-nitropropene; Chemical shifts; NBO; HOMO-LUMO; Fukui function;
Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator
Keywords: عملکرد فوکویی; Conceptual density functional theory; Fukui function; Hard/soft acid/base principle; General purpose reactivity indicator; Reactivity transition table;
Reactivity and regioselectivity in the ring opening of 2-substituted non-activated aziridines: A density functional theory based analysis
Keywords: عملکرد فوکویی; Non-activated aziridine; Conceptual DFT; Electrophilicity index; Fukui function; Local electrophilicity index;
The average local ionization energy and Fukui function of l-ascorbate, the local reactivity descriptors of antioxidant reactivity
Keywords: عملکرد فوکویی; Antioxidant; Ascorbate; Vitamin C; Fukui function; Average local ionization energy;
Antiradical capacity of a series of organotin(IV) compounds: A chemical reactivity study in the Density Functional Theory framework
Keywords: عملکرد فوکویی; Antiradical; Electron donor index; Electron acceptor index; Fukui function
Mechanism and regioselectivity of the reversible Diels–Alder cycloaddition of 2-methyl-1,3 butadiene with C48B6N6 heterofullerene: A DFT approach
Keywords: عملکرد فوکویی; Diels–Alder cycloaddition; DFT; C48B6N6; Regioselectivity; Fukui function
High resolution genetic mapping uncovers chitin synthase-1 as the target-site of the structurally diverse mite growth inhibitors clofentezine, hexythiazox and etoxazole in Tetranychus urticae
Keywords: عملکرد فوکویی; Insecticide; Chitin synthesis inhibitors; Mite growth inhibitors; Genetic mapping; Fukui function;
The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method
Keywords: عملکرد فوکویی; FTIR and FT Raman spectra; NCA; NBO; Fukui function; TGA
Synthesis, characterization, DFT and biological studies of isatinpicolinohydrazone and its Zn(II), Cd(II) and Hg(II) complexes
Keywords: عملکرد فوکویی; Hydrazones; Spectral characterization; DFT molecular modeling; Fukui function; DPPH antioxidant and MCF7 cell line
Synthesis, characterization, DFT and biological studies of (Z)-N′-(2-oxoindolin-3-ylidene)picolinohydrazide and its Co(II), Ni(II) and Cu(II) complexes
Keywords: عملکرد فوکویی; Hydrazones; Spectral characterization; DFT molecular modeling; NLO; Fukui function; MCF7 cell line
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV–Visible) study, potential energy surface scan, Fukui function analysis and HOMO–LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods
Keywords: عملکرد فوکویی; FT-IR; DFT; Vibrational analysis; Fukui function; PES scan; MEP surface
A density functional theory study of the reactivity descriptors and antioxidant behavior of Crocin
Keywords: عملکرد فوکویی; DFT; Crocin; Fukui function; Antioxidant activity; Molecular electrostatic potential;
Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: Reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds
Keywords: عملکرد فوکویی; Fe-(hydr)oxide; Phosphate adsorption; Gibbs free energy; Fukui function; Quantum Chemical Topology;
Experimental spectroscopic (FTIR, FT-Raman, FT-NMR, UV-Visible) and DFT studies of 1-ethyl-1,4-dihydro-7-methyl-4oxo-1,8 napthyridine-3-carboxylic acids
Keywords: عملکرد فوکویی; DFT; FTIR and FT Raman spectra; UV; NCA; NBO; Fukui function;
Probing the selective salt rejection behavior of thin film composite membranes: A DFT study
Keywords: عملکرد فوکویی; Thin film composite membranes; Conceptual DFT; Salt rejection; Global and local softness; Fukui function
Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles
Keywords: عملکرد فوکویی; Nanoparticles; Chemical reactivity theory; Fukui function
Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations
Keywords: عملکرد فوکویی; FT-IR; DFT; Vibrational analysis; Fukui function; Bond order; ONIOM
Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone
Keywords: عملکرد فوکویی; FT-IR; FT-Raman; DFT; Fukui function; NBO