Keywords: B3PW91; TD-DFT; AIM analysis; Benzophenone; Hypervalent silicon and germanium;
مقالات ISI (ترجمه نشده)
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Keywords: TD-DFT; Aromaticity; CDA; Azlactones; HOMHED;
Keywords: Quinoline phosphate; TD-DFT; HOMO-LUMO gap; NLO; Cyclic voltammetry; DSC;
Keywords: Perylene; Fluorescence; Fluorescence quenching; Methoxy; Electron donating effect; TD-DFT;
Keywords: Porphyrin; Raman; DFT; TD-DFT; β-Substitution;
Keywords: Magnesium phthalocyanine derivatives; Crystal structure; Reactivity; UV-Vis spectroscopy; Molecular electrostatic potential; TD-DFT;
Keywords: Cryptate; Divalent europium; Emission; F to d transition; Luminescence; TD-DFT;
Keywords: Graphene; Ephedrine; Adsorption; DFT; TD-DFT; MD;
Keywords: Naphthoquinone; Coumarin; Mannich base; TD-DFT;
Keywords: UV-Vis; IR and NMR spectroscopies; Electronic and steric effects; 2-Pyrazolines; TD-DFT;
Keywords: Lead(II); Chromium(III); Barium(II); Thoron; Spectrophotometry; Beer's law; Td-DFT; XRD;
Keywords: Chromium (III) complexes; Phenol oxidation; DFT; TD-DFT; Molecular orbital;
Keywords: 8-HydroxyQuinoline; Azo dye; Chemosensor; Anion sensor; Molecular recognition; DFT; TD-DFT;
Keywords: Hydroxycoumarins; Excited state proton transfer; Nonradiative decay; Photoacids; Time-resolved spectroscopy; TD-DFT;
Keywords: DMSO; dimethylsulphoxide; TD-DFT; time-dependent density functional theory; ILCT; intraligand charge transfer; TRIR; time-resolved infra-red; LLCT; interligand charge transfer; THF; tetrahydrofuran; Bn; benzyl; Ph; phenyl; dfppyH; 2-(2,4-difluorophenyl)py
Keywords: Alloxan monohydrate; TD-DFT; One- and two-dimensional 1H NMR; Electronic absorption spectra; UV-photoabsorption cross-section; Vibration spectrum;
Keywords: Vibrational spectra; Electronic properties; TD-DFT; Drug docking; Carbocysteine; Drug activity;
Discerning the antioxidant mechanism of rapanone: A naturally occurring benzoquinone with iron complexing and radical scavenging activities
Keywords: DPPH; 1,1-diphenyl-2-picryl-hydrazyl; DMSO; dimethyl sulfoxide; EGTA; ethylene glycol-bis(2-aminoethylether)-N,N,Nâ²,Nâ²-tetraacetic acid; FAD; flavin adenine dinucleotide; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbi
Keywords: Coumarin-indole conjugate; Push-pull dye; Selective CNâ detection; NLO; DFT; TD-DFT; Biological activity;
Keywords: TD-DFT; Time propagation algorithm; LAPW; Spin-dynamics;
Keywords: Phthalimide; Isoindole; Solvatochromic; TD-DFT; Solvent polarity correlation method; Dipole moment;
Keywords: Furazidin; Degradation; UV-vis; Kinetic analysis; Computational analysis; TD-DFT; HS-MCR-ALS; HPLC-DAD-TOF-MS;
Keywords: Gasotransmitters; Photoactivatable; Tazarotene; Metamizole; TD-DFT;
Keywords: Nonlinear optics; Triazacyclopentafluorene-coumarin; TD-DFT;
Keywords: B12N12; B16N16; Li complexation; DFT calculation; TD-DFT; Hyperpolarizability;
Keywords: Silymarin; Flavonolignans; UV/Vis absorption; pH-dependence; Molecular orbital; TD-DFT
Keywords: Hydrogen bonding; TD-DFT; Chromium complex; Crystallography; Parabolic diagram
Keywords: Coordination polymers; Metal-directed assembly; TD-DFT; Fluorescent; Non-linear optics;
Keywords: Metal chelator; Amyloid-beta; TD-DFT; bEnd.3; Fluorescent tracker
Keywords: ortho-Aminobenzoic acid; Microhydration; Implicit and explicit solvation; TD-DFT; Absorption spectra
Keywords: Ni complex; Thermochromism; TD-DFT
Keywords: OLEDs; Ir(III)-complex; TD-DFT; Excited state; Efficiency roll-off
Keywords: Synthesis; Pyrazoline; Charge-transfer character; Fluorescence; Solvent effect; TD-DFT;
Keywords: Dye-sensitized solar cell; Porphyrin sensitizers; TD-DFT; Absorption spectrum; Local electric field;
Keywords: Schiff base; Fluorescence; Docking; DFT; TD-DFT; Non-linear optical properties;
Keywords: Excited states exploration; Density-based indexes; TD-DFT; ESPT; Charge transfer
Keywords: Ru complexes; Photosensitizers; DFT; TD-DFT; Photophysics
Keywords: DSSC; Organic dyes; Carbazole-phenothiazine; Anchoring group; Malonic acid; TD-DFT;
Keywords: Density functional theory; TD-DFT; B3LYP/6-31G (d, p); I.R; HOMO-LUMO; Pistagremic acid;
Keywords: ICT; Cyanide anion; Colorimetric; Fluorescent; Bioimaging; TD-DFT;
Keywords: Cytosine analogues; Absorption spectra; Emission spectra; TD-DFT; Base pairs;
Keywords: Polypyridine ruthenium complexes; Luminescence; DFT; TD-DFT
Keywords: Azo–azomethine; TD-DFT; 1,2,4-Triazole; GIAO; CSGT; NBO
Keywords: FT-Raman; Vibrational analysis; NCA; PES; TD-DFT; Docking
Keywords: Cyclohexenones; Fluorescence; Polarizability; Hyperpolarizability; TD-DFT; NLO
Keywords: Thienopyrazine; Structural and electronic properties; Acceptor-donor; TD-DFT;
Keywords: Imidazole; Isoquinoline; Blue light; Pure white light; Electromer; TD-DFT
Keywords: Assessing; Characterization; Metalloporphyrins; DSSCs; DFT; TD-DFT
Keywords: TD-DFT; Time-independent approaches; Time-dependent approaches; PCM; Nanoparticles;
Keywords: Dye-sensitized solar cell; Indoline dye; D149; TD-DFT; Conformation; Absorption spectrum;