Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); 3,6-carbazole-based derivatives; Intramolecular charge transfer; Time-dependent density functional theory (TD-DFT)
مقالات ISI تابع تابع چگالی وابسته به زمان (TD-DFT) (ترجمه نشده)
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Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Dye-sensitized solar cells (DSSCs); Potential sensitizer; Starburst electron donor; Different π spacer; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT)
Study of solvent effect on thermodynamic stability and electron efficiency of MZ-341 dye
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Solvation free energy (ÎG); Time-dependent density functional theory (TD-DFT); Dye-sensitized solar cell (DSSC);
Real-time TD-DFT study on the dioxygen/superoxide radical charge transfer reaction
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Dioxygen/superoxide (O2/O2·â); Charge transfer (CT); Encounter complex (EC); Time-dependent density functional theory (TD-DFT);
A computational investigation on the influence of different Ï spacer groups in the bithiazole-based organic dye sensitizers on the short-circuit photocurrent densities of dye-sensitized solar cells
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Dye-sensitized solar cells; Bithiazole-based organic dyes; Ï spacer; Short-circuit photocurrent density (JSC); Density functional theory (DFT); Time-dependent density functional theory (TD-DFT);
New wavelength-tunable aza-dipyrromethene dyes with intense near-infrared absorption and emission
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Aza-BODIPY; Organic photovoltaic (OPV); Absorption; Fluorescence; Red-shift; Time-dependent density functional theory (TD-DFT); Intramolecular-charge-transfer (ICT);
Electronic structures and spectroscopic properties of rhenium (I) tricarbonyl photosensitizer: [Re(4,4′-(COOEt)2-2,2′-bpy)(CO)3py]PF6
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Rhenium tricarbonyl complex; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Transition energy
Density functional theory study on the “Molecular Taekwondo” process of pyrene-armed calix[4]azacrowns
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Calix[4]azacrowns; Density functional theory (DFT); Frontier orbital analysis; Natural bond orbitals (NBO); Time-dependent density functional theory (TD-DFT);
Density functional theory characterization and verification of high-performance indoline dyes with D–A–π–A architecture for dye-sensitized solar cells
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Dyes-sensitized solar cells (DSSCs); Indoline dye; Additional acceptor; D–A–π–A architecture; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT)
Theoretical study of carbazole–triphenylamine-based dyes for dye-sensitized solar cells
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Carbazole; Triphenylamine; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Dye-sensitized solar cells (DSSCs); Potential sensitizer
Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337-AN/MAN complexes
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Time-dependent density functional theory (TD-DFT); Hydrogen bonding strengthening; Photoinduced electron transfer (PET); Infrared spectra shifts;
Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene: From the onset of absorption to the ionization threshold
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Electronic transitions; Synchrotron radiation; Gas phase spectroscopy; Crystal spectroscopy; Linear dichroism (LD); Polarization directions; Time-dependent density functional theory (TD-DFT);
Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Hydroxy-anthraquinones; Electronic transitions; Synchrotron radiation; Linear dichroism (LD); Polarization directions; Transition moments; Time-dependent density functional theory (TD-DFT)
Quantum-chemical calculations on isomers of C5O
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Vibrational frequency; Carbon monoxides; Spectroscopic constants;
Theoretical study on difunctional electroluminescent molecules containing aromatic heterocycle cores and hole-transporting triphenylamino units
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); FurylBz-Ph4; PFDA-Ph4; Light-emitting materials; Reorganization energy; Time-dependent density functional theory (TD-DFT);
Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Hydroxyanthraquinones; Electronic transitions; Synchrotron radiation; Linear dichroism; Polarization directions; Transition moments; Time-dependent density functional theory (TD-DFT); Solvation models;
Theoretical studies on fluorescence of phenol and 1-naphthol in both acid and alkali solutions
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Time-dependent density functional theory (TD-DFT); Fluorescent spectrum; Proton affinities (PA);
Spectroscopy and photophysics of cyanoalloxazines. Theoretical study
Keywords: تابع تابع چگالی وابسته به زمان (TD-DFT); Cyanoalloxazines; Photophysics; Time-dependent density functional theory (TD-DFT);