Keywords: محاسبه TD-DFT; Porphyrin dimer; Molecular chirality; Electronic structure; TD-DFT calculation;
مقالات ISI محاسبه TD-DFT (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: محاسبه TD-DFT; Squaraine dyes; Far-red sensitization; Dye-sensitized solar cells; TD-DFT calculation; Energy barrier;
Photo-physical and structural studies of some synthesized arylazoquinoline dyes
Keywords: محاسبه TD-DFT; Azo-hydrazone tautomerism; Solvatochromism; Halochromism; Dichroism; TD-DFT calculation;
Keywords: محاسبه TD-DFT; Palladium; Complex; TD-DFT calculation; Speciation; Molecule structure modeling; Complex stability
Two luminescent pseudo-polymorphic cuprous complexes with different optical properties: Synthesis, characterization and TD-DFT calculations
Keywords: محاسبه TD-DFT; Pseudo-polymorph; Cuprous complex; Luminescence; Crystal structure; TD-DFT calculation;
Oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor: Sensing ability, TD-DFT calculations and its application as an efficient solid state sensor
Keywords: محاسبه TD-DFT; Oligothiophene; Colorimetric; Ratiometric fluorescence chemosensor; Cyanide; TD-DFT calculation; Solid-state sensor;
Excited states study reveals the twisted geometry induced large stokes shift in DCM fluorescent dye
Keywords: محاسبه TD-DFT; DCM; Stokes shift; Time dependent density functional theory; TD-DFT calculation; Vibronic spectra; Fluorescent dye; Intramolecular charge-transfer (ICT); Push-pull dye;
Invited paperCharacterization of dye-sensitized solar cells using five pure anthocyanidin 3-O-glucosides possessing different chromophores
Keywords: محاسبه TD-DFT; Anthocyanin; Dye-sensitized solar cell; Natural pigment; Petunidin 3-O-glucoside; TD-DFT calculation; (TiO2)38 cluster;
A2B type copper(III)corroles containing zero-to-five fluorine atoms: Synthesis, electronic structure and facile modulation of electrocatalyzed hydrogen evolution
Keywords: محاسبه TD-DFT; Cu(III)corrole; Electronic structure; TD-DFT calculation; Hydrogen evolution;
Solvatochromic analysis and DFT computational study of an azomaleimide derivative
Keywords: محاسبه TD-DFT; Solvent effect; Azomaleimide; TD-DFT calculation; UV-vis absorption spectra; Catalan and Laurence parameters;
Computational study on the color change of 3â²-hydroxyechinenone in the orange carotenoid protein
Keywords: محاسبه TD-DFT; Carotenoid; Absorption spectrum; Pigment-protein interaction; TD-DFT calculation;
Synthesis, spectral and third-order nonlinear optical properties of terpyridine Zn(II) complexes based on carbazole derivative with polyether group
Keywords: محاسبه TD-DFT; Terpyridine; Carbazole derivative; Photophysical properties; TD-DFT calculation; Third-order nonlinear optical (NLO); Optical power limiting
Strontium mono-chloride — A new molecule for the determination of chlorine using high-resolution graphite furnace molecular absorption spectrometry and direct solid sample analysis
Keywords: محاسبه TD-DFT; Chlorine determination; Biological samples; HR-CS GF MAS; Direct solid sample analysis; TD-DFT calculation
Identification of various electrochemical processes in the ruthenium complexes with a redox-active ligand by in situ spectroscopy and time-dependent density functional theory calculations
Keywords: محاسبه TD-DFT; Oxidation states; Ruthenium complexes; TD-DFT calculation; Electrochemistry;
DFT/TD-DFT studies on structural and spectroscopic properties of metalloporphyrin complexes: A design of ruthenium porphyrin photosensitizer
Keywords: محاسبه TD-DFT; DSSCs; Metalloporphyrin; Ruthenium sensitizer; Absorption spectra; TD-DFT calculation;
Selective synthesis of new half-lantern benzoquinolate platinum complexes. DFT and photophysical studies on the platinum (II,II) derivative
Keywords: محاسبه TD-DFT; Platinum; Half-lantern compound; X-ray study; Luminescence; TD-DFT calculation; Coordination chemistry
Synthesis and photophysical properties of water-soluble sulfonato-Salen-type Schiff bases and their applications of fluorescence sensors for Cu2+ in water and living cells
Keywords: محاسبه TD-DFT; Salen; Schiff base; Cu2+ fluorescence sensor; Water soluble; Sulfonate group; TD-DFT calculation
Nonlinear optical properties of AunâmMm (M = Ag, Cu; m = 1, 2) clusters
Keywords: محاسبه TD-DFT; Gold-based alloyed cluster; Nonlinear optical property; Density-functional theory; TD-DFT calculation;
The excited triplet (T1) state structure and vibrational properties of 2,2â²-bipyridine
Keywords: محاسبه TD-DFT; 2,2â²-Bipyridine; TD-DFT calculation; Raman spectroscopy; Vibrational spectra; Triplet state structure;
Effects of the residues on the excitation energies of protonated Schiff base of retinal (PSBR) in bR: A TD-DFT study
Keywords: محاسبه TD-DFT; PSBR; Residue effects; Excitation energy; TD-DFT calculation; Point charge;