Keywords: TDDFT; Nanorod dimers; Gap plasmons; Charge transfer plasmons;
مقالات ISI (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: TDDFT; Particle-on-film; Optical response; Nanogaps;
Keywords: AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
Keywords: Triphenylamine; Optoelectronic properties; Dye sensitize solar cells; DFT; TDDFT; Light harvesting capacity;
Keywords: Diethyl carbonate; Synchrotron radiation; Vacuum ultraviolet absorption; Rydberg series; TDDFT;
Keywords: Fluorescent; Benzothiazole derivatives; Third-order nonlinear; DFT; TDDFT; ZINDO calculations;
Keywords: Electron dynamics; TDDFT; Explicit time integration; Blue Gene/Q;
Keywords: Zn-porphyrin; TDDFT; Anchoring; Dye sensitized solar cell; Electron injection efficiency;
Keywords: DNA bases; Excited states; TDDFT; Quantum Chemical Topology; Electron density; Conical intersections;
Multi-ion detection and molecular switching behaviour of reversible dual fluorescent sensor
Keywords: Chemosensor; TDDFT; Molecular logic gate; Molecular switches; Sensing mechanism;
Keywords: Semicarbazone; Chemosensor; Single crystal; TDDFT; ESPT; NBO;
Keywords: Pyran-2-one; Benzo[h]chromene; Thiochromeno[4,3-b]pyran; Fluorescence; TDDFT;
Keywords: Chlorprlothixen; Schizophrenia; TDDFT; Absorption spectra; Charge transfer;
Keywords: TDDFT; Hydrogen bond; Excited state; Spectral shift; PYP; Solvation
Keywords: Azo-azomethines dye; Tautomerism; Solvatochromism; Antimicrobial activity; Density functional theory; TDDFT; PCM
Keywords: Nitrobenzene; Photo absorption; Synchrotron radiation; TDDFT;
Keywords: Dye sensitized solar cell; Ruthenium photosensitizer; TDDFT; Photovoltaic study
Keywords: Chemosensing; Single crystal XRD; TDDFT; Molecular logic gate;
Keywords: Rydberg states; TDDFT; Geometry optimization; Vibrational frequencies; Vibronic bands;
Keywords: Cyanines; TDDFT; Functional tuning; Second hyperpolarizability;
Keywords: DFT; TDDFT; Electronic spectra; Spin–orbit coupling constants; meso-Substituted tetrabenzotriazaporphyrins; PDT
Keywords: TDDFT; Naphthalene; NBO analysis; Intramolecular charge transfer; SERS
Keywords: Ethynylpyrene derivatives; Solution fluorescence; Solid state fluorescence; Red-shift; TDDFT;
Keywords: Franck–Condon; Cyanine; FCClasses; Absorbance; TDDFT
Keywords: Benzothiazole; FT-IR; FT-Raman; HF; TDDFT; MESP
Keywords: TDDFT; External electric field; Excited state; Phenylalanine; Amino acid;
Keywords: Polychlorinated biphenyls; TDDFT; Photodechlorination; Photoproduct; Pathway;
Keywords: Dye sensitized solar cells; Thiazolothiazole; TDDFT; PCM; Optoelectronic; Photovoltaic parameters
Keywords: Non-adiabatic molecular dynamics; TDDFT; Fluorescent probe DMAC; Molecular complex; Quantum yield
Keywords: Adsorption; Uranium; Saltrock oxides; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization; B3PW91; hybrid functional (quantum chemical method); DHB; 2,5-dihydroxybenzoic acid; DFT; Density functional theory (quantum chemic
Keywords: Benzodiazepinones; Ring conformation; LPNO-CEPA/1; Electronic circular dichroism; TDDFT;
Keywords: a-C; amorphous carbon; AES; auger electron spectroscopy; BOPP; biaxially-oriented polypropylene; DLC; diamond-like carbon; GIXRD; grazing-incidence X-ray diffraction; HACNT; horizontally aligned carbon nanotubes; HOPG; highly ordered pyrolytic graphite; L
Keywords: OLED blue emitters; Donor-acceptor Ï-conjugated dyes; TDDFT; Optical absorption; Thermally activated delayed fluorescence (TADF);
Keywords: Excited-state; First-principles; TDDFT; Hydrogen bond
Keywords: Merocyanine; Electronic structure; Solvatochromism; Quantum chemical calculation; TDDFT
Keywords: Baishouwubenzophenone; Absolute configuration; TDDFT; ECD; Atropisomeric ligand
Keywords: HOBr; Excited state dynamics; TDDFT; Photodissociation; Non-adiabatic dynamics
Keywords: Phenanthroimidazole; Iridium complexes; Red emission; Self-quenching; Electroluminescent properties; AFM; Atomic force microscopy; CT; charge transfer; DFT; density functional theory; EDLs; electrical double layers; EL; electroluminescence; Hppy; 2-phenyl
Crystal structure of {N-(2-hydroxyethylamino) ethylsalicylaldiminato]-palladium(II) chloride}: Synthesis, X-ray structure, electrochemistry, DFT and TDDFT studies
Keywords: Schiff base; Palladium complex; X-ray structure; Electrochemistry; DFT; TDDFT;
Interaction of hydroxy substituted dibenzoylmethanatoboron difluoride with hydrated ammonia in solution: A combined spectroscopic and computational study
Keywords: Difluoroboron β-diketonates; Ammonia; Deprotonation; Electronic spectroscopy; TDDFT;
Charge-transfer complexes of hypoglycemic sulfonamide with Ï-acceptors: Experimental and DFT-TDDFT studies
Keywords: Complex; Charge transfer; Gliclazide; DDQ; TCNE; Ï-acceptors; DFT; TDDFT;
Nanoparticle heterodimers: The role of size and interparticle gap distance on the optical response
Keywords: TDDFT; Nanoplasmonics; Mismatched heterodimers;
Time-dependent density functional theory (TDDFT) study on the electronic spectroscopic blue-shift phenomenon and photoinduced charge transfer of firefly luciferin anion in aqueous solution: Insight into the excited-state hydrogen bond weakening mechanism
Keywords: Hydrogen bond; Excited state; Weakening; Spectral blue-shift; TDDFT;
Nonlinear electronic stopping power of channeled slow light ions in ZnSe: Evidence of energy loss caused by formation and breaking of chemical bond
Keywords: Electronic stopping power; TDDFT; Charge transfer; Chemical bond;
Electron impact excitation of the merocyanine molecule in the gas phase
Keywords: Merocyanine; Electron energy loss spectroscopy; Solvatochromism; TDDFT;
A first principle study of benzimidazobenzophenanthrolin and tetraphenyldibenzoperiflanthene to design and construct novel organic solar cells
Keywords: Non-fullerene; TDDFT; Charge transfer; Hole-electron theory; Organic solar cells; Density of states;
Zwitterions of the excited 4-([2,2â²-bipyridine]-4-yl) phenol photoacid molecules: Formation and fluorescence
Keywords: Photoacid molecules; Zwitterion; Proton-coupled electron transfer; Fluorescence emission; TDDFT;
Resonance Raman and UV-vis characterization of charge transfer complexes of TCNQ and aromatic amines
Keywords: Donor-acceptor; Ï-molecular complexes; TDDFT; TCNQ anion radical;
The effect of different conjugated structures in main ligand on the photophysical properties for a series of iridium(III) complexes from a theoretical perspective
Keywords: DFT; TDDFT; OLED; Iridium; Phosphorescence;
Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,Nâ²-bis(salicylidene)-p-phenylenediamine (p-BSP)
Keywords: ESIPT; TDDFT; Intramolecular hydrogen bond; Potential energy surfaces; Proton transfer mechanism;