Keywords: روش DFT; PAMAM dendrimer; Picoplatin; DFT method; Electronic properties;
مقالات ISI روش DFT (ترجمه نشده)
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Keywords: روش DFT; Sulfide cluster; Molybdenum; Thiourea; Bipyridine; X-ray photoelectron spectroscopy; X-ray emission spectroscopy; Quantum chemical calculations; DFT method;
Keywords: روش DFT; Dehydrosulfidation; Catalyzed degradation; DFT method; H-FAU zeolite; ONIOM2; ONIOM3;
Keywords: روش DFT; Singular perturbation; Stochastic volatility; Fourier analysis; DFT method; Bermudan options;
Keywords: روش DFT; Lignin; Model compounds; Pyrolysis mechanism; Py-GC/MS; DFT method
Keywords: روش DFT; Detonation structure; Rayleigh scattering; DFT method;
Keywords: روش DFT; Radical scavengers; Addition of a lipophilic tail; Addition of a sugar; Theoretical calculations; DFT method;
The effect of pH on the U(VI) sorption on graphene oxide (GO): A theoretical study
Keywords: روش DFT; Uranyl ion; Graphene oxide; Adsorption; Radioactive waste water; DFT method;
Adsorption mechanism of SF6 decomposition components onto N, F-co-doped TiO2: A DFT study
Keywords: روش DFT; Partial discharge; SF6decomposed components; N, F-co-doped TiO2; DFT method;
Crystal structure and biomimetic activity of homobinuclear dioxidovanadium(V) complexes containing succinoyldihydrazones ligands
Keywords: روش DFT; Bimetallic; DFT method; BSA; Kinetics;
Spectroscopic, thermal, quantum chemical calculations and in vitro biological studies of titanium/zirconium(IV) complexes of mono-and disubstituted aryldithiocarbonates
Keywords: روش DFT; Dithiocarbonates; Antimicrobial; TGA; Antioxidant; DFT method;
Cathode Properties of Perovskite-type NaMF3 (M = Fe, Mn, and Co) Prepared by Mechanical Ball Milling for Sodium-ion Battery
Keywords: روش DFT; NaFeF3; NaMnF3; sodium ion batteries; dry ball-milling method; DFT method;
Adsorption performance of Rh decorated SWCNT upon SF6 decomposed components based on DFT method
Keywords: روش DFT; SF6 decompositions; Doped SWCNT; DFT method;
Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates
Keywords: روش DFT; Dithiocarbonates; Antimicrobial; TGA; Antioxidant; DFT method;
Experimental and theoretical investigations of the kinetics and mechanism of the Cl + 4-hydroxy-4-methyl-2-pentanone reaction
Keywords: روش DFT; Oxygenated; Lifetime; Chlorine; Hydroxyketone; DFT method;
Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes: A DFT perspective
Keywords: روش DFT; Drug adsorption; DFT method; AIM; NBO; SWCNT; f-SWCNT;
Theoretical, spectroscopic and antioxidant activity studies on (E)-2-[(2-fluorophenylimino)methyl]-4-hydroxyphenol and (E)-2-[(3-fluorophenylimino)methyl]-4-hydroxyphenol compounds
Keywords: روش DFT; Schiff base; Crystal structure; DFT method; FT-IR; Antioxidant properties;
Evaluation of solvent and ion effects upon leflunomide adsorption characteristics on (6,0) zigzag single-walled carbon nanotube and immobilized dihydroorotate dehydrogenase activity: A computational DFT and experimental study
Keywords: روش DFT; Doped SWCNTs; Drug adsorption; DFT method; Solvent effect; Experimental methods;
Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations
Keywords: روش DFT; DFT method; Perovskite structure; Oxygen vacancy; Diffusion energy barrier; Boundary condition;
The hydrogen storage on heptacoordinate carbon motif CTi72+
Keywords: روش DFT; Hydrogen storage; DFT method; Nanoclusters
Biologically active Schiff bases containing thiophene/furan ring and their copper(II) complexes: Synthesis, spectral, nonlinear optical and density functional studies
Keywords: روش DFT; Thiophene/furan aldehyde; Schiff base; DFT method; NLO; Antibacterial activity
Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods
Keywords: روش DFT; DFT method; Phenethylamines; Psychotomimetic activity; QSAR model;
An X-ray photoelectron spectroscopy and quantum chemical study of copper(II) β-diketonates and Cu(HFA)2 complexes with imidazoline ligands
Keywords: روش DFT; Сu(II) β-diketonates; Complexes with nitroxyl radicals; X-ray photoelectron spectroscopy; DFT method;
Spectroscopic (vibrational, NMR and UV–vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde
Keywords: روش DFT; Vanillin; Vibrational spectroscopy; 1H and 13C NMR chemical shifts; UV–vis. spectroscopy; DFT method
Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex
Keywords: روش DFT; Bis(diethyldithiocarbamate)Mn(II) complex; FT-Infrared and Raman spectra; DFT method; NBO analysis; UV–vis spectrum; SERS effect
A theoretical study on the structure of 2-amino-1,3,4-thiadiazole and its 5-substituted derivatives in the gas phase, water, THF and DMSO solutions
Keywords: روش DFT; 2-Amino-1,3,4-thiadiazole; Ab initio method; DFT method; Solvent effect; Tautomerization;
Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC)2]
Keywords: روش DFT; Bis(diethyldithiocarbamate)cadmium (II) complex; Vibrational spectra; NBO; SERS spectrum; DFT method
DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol
Keywords: روش DFT; Schiff base; Crystal structure; DFT method; FT-IR; Antioxidant activity
Curvature induced magnetic nanonodes in (6, 0) SiC/C nanotube heterojunction superlattice
Keywords: روش DFT; Heterojunction; Magnetic property; DFT method
The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study
Keywords: روش DFT; Apatite-like crystal; Origin of SHG enhancement; DFT method
Structure elucidation of alkaline earth impregnated MCM-41 type mesoporous materials obtained by direct synthesis: An experimental and theoretical study
Keywords: روش DFT; MCM-41; Alkaline earths; Direct synthesis method; Basic sites; DFT method
Synthesis, characterization and theoretical investigation of the structure, electronic properties and third-order optical nonlinearity of M(dnpi)2 (M = Cu2+, Co2+ and Pb2+; dnpi = 4,5-Diphenyl-2-(4-nitrophenyl)-1H-imidazole)
Keywords: روش DFT; Coordination compound; Crystal structure; X-ray diffraction; Nonlinear optical property; Z-scan technique; DFT method;
Synthesis, electronic structure and catalytic activity of ruthenium-iodo-carbonyl complexes with thioether containing NNS donor ligand
Keywords: روش DFT; Ruthenium carbonyl complex; X-ray structure; Electrochemistry; Catalytic activity; DFT method
Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds
Keywords: روش DFT; Schiff base; Crystal structure; DFT method; Radical scavenging activities
The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations
Keywords: روش DFT; Antioxidant; 1,2,4-Triazole derivatives; Vibrational and UV–Vis spectroscopies; NBO; NLO; DFT method
Spectroscopic (FT-IR, Raman, NMR and UV–vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
Keywords: روش DFT; Vibrational spectroscopy; 1H and 13C NMR chemical shifts; UV–vis. spectroscopy; Long chain alkoxy chalcone; DFT method
Theoretical calculation of pKa values of the Nortryptiline and Amitryptiline drugs in aqueous and non-aqueous solvents
Keywords: روش DFT; Cavity model; Solvation model; DFT method; pKa; Nortryptiline; Amitryptiline;
Quantum chemical investigation on the structural and electronic properties of zinc-salphen complex: DFT and QTAIM analysis
Keywords: روش DFT; Zinc-salphen; Polarized continuum model; DFT method; QTAIM approach;
Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations
Keywords: روش DFT; Warfarin; Enantiomer; Molecular electrostatic potential; DFT method; Potential energy distribution;
Crystallographic structure and quantum chemical computations of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline
Keywords: روش DFT; Pyrazoline; X-ray diffraction; IR; Raman; UV-Vis and NMR spectroscopies; DFT method;
The structural, mechanical and electronic properties of (4, 4) SiC/C nanotube heterojunction: A first-principles study
Keywords: روش DFT; Heterojunctions; Mechanical properties; Electronic structure; DFT method;
QSPR modeling of n-octanol/air partition coefficients and liquid vapor pressures of polychlorinated dibenzo-p-dioxins
Keywords: روش DFT; Polychlorinated dibenzo-p-dioxins (PCDDs); n-Octanol/air partition coefficient (log KOA); Subcooled liquid vapor pressure (log PL); Quantitative structure–property relationship (QSPR); DFT method
Synthesis, characterization and theoretical investigation of the structure, electronic and third-order nonlinear optical (NLO) properties of M(dnpi)2 (M = Mn2+ and Ni2+)
Keywords: روش DFT; Coordination compounds; Crystal structure; X-ray diffraction; Nonlinear optical properties; Z-scan technique; DFT method
Fourier Transform Infrared and Raman spectra, DFT: B3LYP/6-311G(d, p) calculations and structural properties of bis(diethyldithiocarbamate)copper(II)
Keywords: روش DFT; Bis(diethyldithiocarbamate)copper(II) complex; FT-Infrared and FT-Raman spectra; DFT method
DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals
Keywords: روش DFT; Bis(diethyldithiocarbamate)zinc(II) complex; FT-infrared; FT-Raman spectra; DFT method; Natural bond orbitals
On the a priori possibility of the formation of hexameric mini-hairpin d(GCGAGC) in solution
Keywords: روش DFT; DFT method; Hexamer hairpin; Energetic analysis;
Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
Keywords: روش DFT; α-Cr2O3; DFT method; Ca-doping; Structure; Electronic properties; Magnetism
Hydrogen bonding interactions in two isomers of fluorobenzoylthioureas and their absorption spectra
Keywords: روش DFT; Crystal structure; Intra- and intermolecular hydrogen bonds; UV absorption spectra; DFT method
QSPR models of n-octanol/water partition coefficients and aqueous solubility of halogenated methyl-phenyl ethers by DFT method
Keywords: روش DFT; Halogenated methyl-phenyl ethers; n-Octanol/water partition coefficient (lgKow); Aqueous solubility (−lgSw,l); Quantitative structure–property relationship (QSPR); DFT method
Experimental and theoretical study of pure and doped crystals: Gd2O2S, Gd2O2S:Eu3+ and Gd2O2S:Tb3+
Keywords: روش DFT; Rare earth ions; Oxysulfide; DFT method; PL spectra