دانلود مقالات ISI درباره Td-Dft + ترجمه فارسی

Theoretical study of geometric structures and electronic absorption spectra of Iridium(III) complexes based on 2-phenyl-5-nitropyridyl with different ancillary ligands

Keywords: Iridium complex; Absorption spectra; Excited state; Ancillary ligands; TD-DFT; AOIKZIHZNKJWSK-UHFFFAOYSA-N; QXOINZXZKPCQSI-UHFFFAOYSA-O; QBCSQSPBXDMHRP-BONXNDAZSA-O; FASIJEKMBNRMIQ-UHFFFAOYSA-O;

دانلود رایگان متن کامل مقاله ISI 27 صفحه سال انتشار : 2017 سفارش ترجمه

Structure, spectra, and photoinduced electron-redistribution properties of TiO2/organic copolymers with gold nanoparticles. A DFT study

Keywords: Polymer with poly(titaniumoxide); Au nanoparticles; Photocatalytic activity; Dft; Td-dft;

دانلود رایگان متن کامل مقاله ISI 27 صفحه سال انتشار : 2017 سفارش ترجمه

Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore

Keywords: ESIPT; DFT; TD-DFT; Topological analysis; Potential energy surface;

دانلود رایگان متن کامل مقاله ISI 27 صفحه سال انتشار : 2017 سفارش ترجمه

In vitro kinetic based adduct formation mechanism of a cytotoxic Pt(II) complex with sulfur containing bio-relevant molecules and a theoretical approach

Keywords: Pt(II)-S adduct; Kinetics and mechanism; Activation parameters; HOMO-LUMO energy; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 28 صفحه سال انتشار : 2017 سفارش ترجمه

Theoretical insights into the ultrafast excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amide-based NH⋯N hydrogen-bonding compounds

Keywords: ESIPT; DFT; TD-DFT; Topological analysis; Potential energy surface;

دانلود رایگان متن کامل مقاله ISI 29 صفحه سال انتشار : 2017 سفارش ترجمه

Molecular structures and fluorescence property of Zn(II), Cd(II) complexes of 3-pyridyl-5-aryl-(1H)-1,2,4-triazoles

Keywords: 1,2,4-Triazole; Fluorescence; Non-classical hydrogen bond; Intraligand charge transfer; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 29 صفحه سال انتشار : 2017 سفارش ترجمه

NLO response of derivatives of benzene, stilbene and diphenylacetylene: MP2 and DFT calculations

Keywords: First hyperpolarizability; DFT; TD-DFT; Push-pull molecules; NBO; Charge transfer;

دانلود رایگان متن کامل مقاله ISI 30 صفحه سال انتشار : 2017 سفارش ترجمه

Investigating the features in differential absorbance spectra of NOM associated with metal ion binding: A comparison of experimental data and TD-DFT calculations for model compounds

Keywords: Binding; Copper; Differential absorbance spectra; Nature organic matter; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 32 صفحه سال انتشار : 2017 سفارش ترجمه

Kinetic and mechanistic study of substitution on a cytotoxic PtII complex with biologically relevant thiols and a density functional study

Keywords: Kinetics and mechanism; Activation parameters; NBO Analysis; TD-DFT; DFT-based descriptors;

دانلود رایگان متن کامل مقاله ISI 32 صفحه سال انتشار : 2017 سفارش ترجمه

Spectroscopic and TD-DFT studies on the dual mode fluorescent chemosensors based on pyrene thiosemicarbazones, and its application as molecular-scale logic devices

Keywords: Logic GATE; PET; fluorescence; TD-DFT; Thiosemicarbazone;

دانلود رایگان متن کامل مقاله ISI 33 صفحه سال انتشار : 2017 سفارش ترجمه

Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells

Keywords: Carbazole; Benzothiadizole; Thienothiophene; DSSC; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 34 صفحه سال انتشار : 2017 سفارش ترجمه

The effect of substituted pyridine ring in the ancillary group on the electronic structures and phosphorescent properties for Ir(III) complexes from a theoretical viewpoint

Keywords: DFT; TD-DFT; OLED; Iridium; Phosphorescence;

دانلود رایگان متن کامل مقاله ISI 34 صفحه سال انتشار : 2017 سفارش ترجمه

Spectral analysis and DFT computations of the hydrogen bonded complex between 2,6-diaminopyridine with 2,6-dichloro-4-nitrophenol in different solvents

Keywords: Hydrogen bond; Spectroscopy; 2,6-Diaminopyridine; 2,6-Dichloro-4-nitrophenol; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 36 صفحه سال انتشار : 2017 سفارش ترجمه

Theoretical assessment of TD-DFT applied to a ferrocene-based complex

Keywords: Ferrocene; Naphthyridine; UV-Vis; TD-DFT; Functional;

دانلود رایگان متن کامل مقاله ISI 36 صفحه سال انتشار : 2017 سفارش ترجمه

TD-DFT calculations, NBO analysis and electronic absorption spectra of some thiazolo[3,2-a]pyridine derivatives

Keywords: UV spectra; TD-DFT; Solvent and substituent effects; NBO analysis; Thiazolo[3,2-a]pyridine derivatives;

دانلود رایگان متن کامل مقاله ISI 37 صفحه سال انتشار : 2017 سفارش ترجمه

Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

Keywords: TD-DFT; Theoretical investigation; 2-Aminochromone-3-carboxaldehyde; Chromeno[2,3-b]pyridine; Cyclocondensation; UV-spectra; MO-calculation; NBO and NLO analysis;

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2017 سفارش ترجمه

Density functionalized [RuII(NO)(Salen)(Cl)] complex: Computational photodynamics and in vitro anticancer facets

Keywords: TD-DFT; Anticancer; MTT; Nitrosyl; Ruthenium; Photodynamic therapy;

دانلود رایگان متن کامل مقاله ISI 39 صفحه سال انتشار : 2017 سفارش ترجمه

Chelating properties of EDTA-type ligands containing six-membered backbone ring toward copper ion: Structure, EPR and TD-DFT evaluation

Keywords: Copper(II)-aminopolycarboxylates; Syntheses; LFMM; EPR; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 40 صفحه سال انتشار : 2017 سفارش ترجمه

DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

Keywords: 2,4-DNP hydrazone; TD-DFT; HOMO-LUMO; NLO; Docking;

دانلود رایگان متن کامل مقاله ISI 45 صفحه سال انتشار : 2017 سفارش ترجمه

Aggregation induced emissive and NLOphoric coumarin thiazole hybrid dyes: Synthesis, photophysics and TD-DFT studies

Keywords: Coumarin; Aggregation induced emission; Photophysics; TICT; DFT; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 53 صفحه سال انتشار : 2017 سفارش ترجمه

Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms

Keywords: Melatonin; DDQ; Charge transfer; TD-DFT; Molecular electrostatic potential; Spectrophotometry; Thermal analyses; Molecular docking;

دانلود رایگان متن کامل مقاله ISI 54 صفحه سال انتشار : 2017 سفارش ترجمه

The SERS effect in coordination chemistry

Keywords: AFM; atomic force microscopy; AuNP; gold nanoparticle; bipy; bipyridine; bptz; 3,6-bi-2-pyridyl-1,2,4,5-tetrazine; CHEM; non-resonant chemical mechanism; CT; charge-transfer; CTAB; cetyltrimethylammonium bromide; dcbpy; 4,4′-dicarboxybipyridine; DDA; di

دانلود رایگان متن کامل مقاله ISI 67 صفحه سال انتشار : 2017 سفارش ترجمه

Ferrocene chromophores continue to inspire. Fine-tuning and switching of the second-order nonlinear optical response

Keywords: A; acceptor; Az+; azulenylium; BINOL; 1,1′-bi-2-naphthol; BLA; bond length alternation; BODIPY; 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; CNS; cyanostilbene; Cp; cyclopentadiene; CPCM; Cossi and Barone's conductor like polarisable continuum model; C

دانلود رایگان متن کامل مقاله ISI 82 صفحه سال انتشار : 2017 سفارش ترجمه

X-ray absorption spectroscopy of the chiral molecules fenchone, α-pinene, limonene and carvone in the C1s excitation region

Keywords: Fluorescence spectroscopy; Absorption; Chirality; TD-DFT; Synchrotron radiation;

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2016 سفارش ترجمه

Luminescence of photochromic centers in calcium fluoride crystals doped with Lu3+ ions

Keywords: Photochromic center; Rare earth; Luminescence; Ab initio; F-center; TD-DFT

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2016 سفارش ترجمه

Spectroscopic evaluation of a novel multi-element sensitive fluorescent probe derived from 2-(2′-phenylbenzamide)benzimidazole: Selective discrimination of Al3 + and Cd2 + from their congeners

Keywords: Benzimidazole; Amide; ESIPT; Fluorescent probe; TD-DFT

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2016 سفارش ترجمه

Red emitting NLOphoric 3-styryl coumarins: Experimental and computational studies

Keywords: 4-Cyano coumarin; Styryl; DFT; TD-DFT; NLO

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2016 سفارش ترجمه

Molecular structure and vibrational and chemical shift assignments of 3′-chloro-4-dimethylamino azobenzene by DFT calculations

Keywords: Azobenzene; Vibrational frequencies; GIAO; TD-DFT; MEP; NLO

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2016 سفارش ترجمه

Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate

Keywords: Dithiocarbazate; NNS donor; Pd(II) complex; Crystal structure; Spectral; TD-DFT

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2016 سفارش ترجمه

Computational modelling of panchromatic porphyrins with strong NIR absorptions for solar energy capture

Keywords: Panchromatic absorbers; Photovoltaic cells; Rylenes; Porphyrins; Push-pull chromophores; DFT; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2016 سفارش ترجمه

Tazarotene copper complexes: Synthesis, crystal structure, DFT and biological activity evaluation

Keywords: Polymeric copper complexes; Bridged halides; Tazarotene; LANL2DZ; TD-DFT

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2016 سفارش ترجمه

Indole-containing new types of dyes and their UV–vis and NMR spectra and electronic structures: Experimental and theoretical study

Keywords: Indole; Dye; NMR; Tautomerization; TD-DFT; Conjugation

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2016 سفارش ترجمه

Solvatochromic effect on UV-vis absorption and fluorescence emission spectra, second- and third-order nonlinear optical properties of dicyanovinyl-substituted thienylpyrroles: DFT and TDDFT study

Keywords: Dicyanovinyl-thienylpyrroles; UV-vis absorption and fluorescence emission spectra; NLO; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2016 سفارش ترجمه

The effect of Cu2+ chelation on the direct photolysis of oxytetracycline: A study assisted by spectroscopy analysis and DFT calculation

Keywords: Oxytetracycline; Cu2+; Chelation; Direct photolysis; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2016 سفارش ترجمه

Solvent effects on the photophysical properties of Bu4N[(4,4′-bpy)Re(CO)3(bpy-5,5′-diCOO)] complex. A combined experimental and computational study

Keywords: Re(I) tricarbonyl complex; Solvent effects; TD-DFT; Photophysics; Triplet energy calculation

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2016 سفارش ترجمه

Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties

Keywords: BF2-Curcumin dyes; DFT; TD-DFT; Solvatochromism; Polarizability; Fluorescence

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2016 سفارش ترجمه

Red-emitting NLOphoric carbazole-coumarin hybrids - Synthesis, photophysical properties and DFT studies

Keywords: Carbazole-coumarin; DFT; TD-DFT; Red emitting dyes; NLO properties

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2016 سفارش ترجمه

Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

Keywords: Cluster; Alkali metals; DFT calculation; TD-DFT; Hyperpolarizability;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2016 سفارش ترجمه

Spectroscopic and TD-DFT studies on the turn-off fluorescent chemosensor based on anthraldehyde N(4) cyclohexyl thiosemicarbazone for the selective recognition of fluoride and copper ions

Keywords: Fluoride sensor; Thiosemicarbazone; PET; TD-DFT; Fluorescence

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2016 سفارش ترجمه

Naphthoquinone based Chemosensor 2-(2′-aminoethylpyridine)-3-chloro-1,4-naphthoquinone: Detection of metal ions, X-ray -crystal structures and DFT studies

Keywords: Chemosensor; Naphthoquinone; π–π stacking; Hydrogen bonding; Aminonaphthoquinone; TD-DFT

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2016 سفارش ترجمه

“Vibrational spectroscopic analysis and molecular docking studies of (E)-4-methoxy-N′-(4-methylbenzylidene) benzohydrazide by DFT”

Keywords: FTIR; FT-Raman; UV-Vis/NMR; Molecular docking; TD-DFT; NBO;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2016 سفارش ترجمه

Polymorphism in chloro derivatives of 1,4-naphthoquinone: Experiment and density functional theoretic investigations

Keywords: Polymorphism; Naphthoquinone; π-π stacking; Hydrogen bonding; Dichlone; TD-DFT

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2016 سفارش ترجمه

One pot synthesis, molecular structure and spectroscopic studies (X-ray, IR, NMR, UV–Vis) of novel 2-(4,6-dimethoxy-1,3,5-triazin-2-yl) amino acid ester derivatives

Keywords: Amino acid esters; Dimethoxy-1,3,5-triazine derivatives; X-ray crystallographic analysis; NBO; B3LYP; TD-DFT

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2016 سفارش ترجمه

Synthesis, spectroscopic and DFT theoretical studies on the hydrogen bonded charge transfer complex of 4-aminoquinoline with chloranilic acid

Keywords: 4-aminoquinoline; Chloranilic acid; Charge transfer; Hydrogen bond; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 17 صفحه سال انتشار : 2016 سفارش ترجمه

Spectroscopic, DFT, magnetic and biological activity evaluation of Pd(II), Pt(II) and Ru(III) complexes of Nitazoxanide

Keywords: Nitazoxanide; low-spin Ru(III) complexes; Magnetic; NBO; TD-DFT; Antibacterial activity;

دانلود رایگان متن کامل مقاله ISI 21 صفحه سال انتشار : 2016 سفارش ترجمه

Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

Keywords: Excited-state intramolecular proton transfer; Photoswitch; 2-(Iminomethyl)phenol; Schiff base; RI-ADC(2); TD-DFT;

دانلود رایگان متن کامل مقاله ISI 23 صفحه سال انتشار : 2016 سفارش ترجمه

Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

Keywords: DFT; density functional theory; DMEM; Dulbecco's modified Eagle's medium; FBS; fatal bovine serum; FT-IR; Fourier transform infrared spectroscopy; GIAO; gauge included atomic orbital; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied m

دانلود رایگان متن کامل مقاله ISI 23 صفحه سال انتشار : 2016 سفارش ترجمه

Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase

Keywords: Superoxide reductase; SOR; CASSCF; TD-DFT; Non-heme iron; Electromerism;

دانلود رایگان متن کامل مقاله ISI 25 صفحه سال انتشار : 2016 سفارش ترجمه

The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives

Keywords: acn; acetonitrile; 4-acpy; pyridine-4-acetyl; acv; (acyclovir), 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one); am(m)ine; ammine, amine, and/or tetraazamacrocycle; ampy; 2-aminomethylpyridine; [15]aneN4; 1,4,8,12-tetraazacyclopentadecane;

دانلود رایگان متن کامل مقاله ISI 26 صفحه سال انتشار : 2016 سفارش ترجمه

Ground and excited states of neutral and cationic thieno[3,2-b]thiophene: A DFT study

Keywords: Density functional theory; TD-DFT; Excitation energy; Aromaticity; NICS; HOMA;

دانلود رایگان متن کامل مقاله ISI 30 صفحه سال انتشار : 2016 سفارش ترجمه