دانلود مقالات ISI درباره Td-Dft + ترجمه فارسی

Cu(I) complexes with thiosemicarbazides derived from p-toluenesulfohydrazide: Structural, luminescence and biological studies

Keywords: Crystal structures; TD-DFT; Photophysical studies; Cytotoxic activity; Chagas disease;

دانلود رایگان متن کامل مقاله ISI 33 صفحه سال انتشار : 2018 سفارش ترجمه

Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study

Keywords: Tabun; Adsorption; Sensing; Nanocage; DFT-D3; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 33 صفحه سال انتشار : 2018 سفارش ترجمه

Spectroscopic and TD-DFT investigations of 4-{[(2-amino-6-methylchromon-3-yl) methylidene]amino}-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one, and its application for photovoltaic devices

Keywords: Chromones; Ring opening ring closure; TD-DFT; Single oscillator model; Photovoltaic properties;

دانلود رایگان متن کامل مقاله ISI 34 صفحه سال انتشار : 2018 سفارش ترجمه

Low pH optical sensor based on benzothiazole azo dyes

Keywords: Low pH; Optical sensor; Benzothiazole; Azo dye; Colorimetric sensor; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 35 صفحه سال انتشار : 2018 سفارش ترجمه

Complexes of zinc(II) with N-[2-(hydroxyalkyliminomethyl)phenyl]-4-methylbenzenesulfonamides: synthesis, structure, photoluminescence properties and biological activity

Keywords: Azomethines; Zinc complexes; UV-Vis spectra; TD-DFT; Biological activity;

دانلود رایگان متن کامل مقاله ISI 35 صفحه سال انتشار : 2018 سفارش ترجمه

Copper(II)-sulfonamide Schiff base complexes: Structure, biological activity and theoretical interpretation

Keywords: ADMET; adsorption, distribution, metabolism, excretion, toxicity in pharmacokinetics; B3LYP; becke, three parameters, Lee-Yang-Parr; DFT; density functional theory; DHPS; dihydropteroate synthase; PDB; protein data bank; SMX; Sulfamethoxazole; STZ; Sulfat

دانلود رایگان متن کامل مقاله ISI 40 صفحه سال انتشار : 2018 سفارش ترجمه

Synthesis, spectrophotometric characterization and DFT computational study of a novel quinoline derivative, 2-amino-4-(2,4,6-trinitrophenylamino)-quinoline-3-carbonitrile

Keywords: Charge transfer; Hydrogen bond; Spectroscopy; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 40 صفحه سال انتشار : 2018 سفارش ترجمه

Thiocarbonyl-bound metallonitrosyl complexes with visible-light induced DNA cleavage and promising vasodilation activity

Keywords: bpy; 2,2-bipyridine; COSY; homonuclear correlation spectroscopy; cPTIO; 2-(4-carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide; HMBC; heteronuclear multiple quantum coherence; HMQC; heteronuclear multibond coherence; L-NAME; N-nitro-l-arginine

دانلود رایگان متن کامل مقاله ISI 41 صفحه سال انتشار : 2018 سفارش ترجمه

DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages

Keywords: Ulfur mustard; Adsorption; Detection; Nanocage; DFT-D3; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 41 صفحه سال انتشار : 2018 سفارش ترجمه

Supramolecular zippers elicit interbilayer adhesion of membranes producing cell death

Keywords: Fibroblasts; Mitochondria; Giant vesicles; H-aggregate; NAO; 2P-FLIM; two-photon fluorescence-lifetime imaging microscopy; AO; acridine orange; ATP; adenosine triphosphate; CL; cardiolipin; DFT; density functional theory; DMEM; Dulbecco Modified Eagle Med

دانلود رایگان متن کامل مقاله ISI 44 صفحه سال انتشار : 2018 سفارش ترجمه

Photophysics, photochemistry and thermally-induced redox reactions of a (Pterin)rhenium(I) complex

Keywords: Rhenium complex; Photochemistry; Excited states; Pterin; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 44 صفحه سال انتشار : 2018 سفارش ترجمه

Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance

Keywords: DSSC; dye-sensitized solar cells; LUMO; lowest unoccupied molecular orbital; HOMO; highest occupied molecular orbital; FF; fill factor; VOC; open circuit voltage; JSC; short-circuit photocurrent density; ΔGinj; free energy change of electron injection; Î

دانلود رایگان متن کامل مقاله ISI 47 صفحه سال انتشار : 2018 سفارش ترجمه

Molecular docking, vibrational, structural, electronic and optical studies of {4 - (2, 6) dichlorophenyl amino 2 - methylidene 4 - oxobutanoic acid and 4- (2, 5)} dichlorophenyl amino 2 - methylidene 4 - oxobutanoic acid - A comparative study

Keywords: Butanoic acid; Fukui; RDG; DSSC; TD-DFT; Docking;

دانلود رایگان متن کامل مقاله ISI 49 صفحه سال انتشار : 2018 سفارش ترجمه

Copper(II) complexes of N3O tripodal ligands appended with pyrene and polyamine groups: Anti-proliferative and nuclease activities

Keywords: Boc; tert-ButylOxyCarbonyl; CT; Charge Transfer; CT DNA; Calf Thymus DeoxyriboNucleic Acid; CV; Cyclic Voltammetry; DFT; Density Functional theory; DMEM; Dulbecco's Modified Eagle's Medium; DMF; N,N-dimethylformamide; DMSO; dimethylsulfoxide; DNA; Deoxyri

دانلود رایگان متن کامل مقاله ISI 59 صفحه سال انتشار : 2018 سفارش ترجمه

New ferrocenyl-chalcones and bichalcones: Synthesis and characterization

Keywords: Ferrocenyl-chalcone; Ferrocenyl-bichalcone; Electrochemistry; X-ray; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2017 سفارش ترجمه

Theoretical study on excited state intramolecular proton transfer process of 2,5-bis(benzoxazol-2-yl) thiophene-3,4-diol

Keywords: Hydrogen bond; Excited-state intramolecular proton transfer; TD-DFT; Potential energy surfaces;

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2017 سفارش ترجمه

DFT and TD-DFT study of isomeric 5-(pyridyl)-1,3,4-oxadiazol-2-thiones and 2-methylthio-5-(pyridyl)-1,3,4-oxadiazoles

Keywords: 5-(Pyridyl)-1,3,4-oxadiazol-2-thiones; 2-Methylthio-5-(pyridyl)-1,3,4-oxadiazoles; DFT; TD-DFT; Anomeric effect; UV spectra;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2017 سفارش ترجمه

Original articleInteraction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Keywords: AlN nanotubes; CNCl; Electronic properties; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2017 سفارش ترجمه

Synthesis, structure, photo- and electroluminescent properties of bis{(4-methyl-N-[2-[(E)-2-pyridyliminomethyl]phenyl)]benzenesulfonamide}zinc(II)

Keywords: Azomethines; Zinc complex; Luminescence; TD-DFT; OLED;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2017 سفارش ترجمه

Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2)

Keywords: Optical spectra; Cyanine dyes; Ab initio calculations; TD-DFT; Fluorescence;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2017 سفارش ترجمه

Synthesis, structural, spectroscopic, computational and cytotoxic studies of BODIPY dyes

Keywords: BODIPY dye; Colon cancer SW 480 cell; DFT; TD-DFT; EPR spin-trapping;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

Visible light photoactivatable CO releasing manganese (I) tricarbonyl complexes: Experimental and DFT studies

Keywords: Gasotransmitters; Carbon monoxide; TD-DFT; Photo-releasing; Green light;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

Interpreting the effect of confined cyclodextrin media on the FRET efficacy between Naproxen and a bio-active 3-pyrazolyl-2-pyrazoline derivative on the light of spectroscopic investigation appended by TD-DFT simulations and molecular docking analysis

Keywords: FRET; Naproxen; Pyrazoline derivative; Cyclodextrin environment; TD-DFT; Molecular docking;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

ReviewComputational approach in the study of the inclusion processes of Thymol with β-cyclodextrin

Keywords: Β-CD; Thym; TD-DFT; NBO; MEP;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

A simple and efficient protocol for screening boron-dipyrromethene dyes using TD-DFT and an examination of the aryl-meso position

Keywords: BODIPY; TD-DFT; Fluorescent; Dyes;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

New complexes of Cu(II) with dipicolinate and pyridyl-based ligands: An experimental and DFT approach

Keywords: Coordination chemistry; Cu(II) complexes; Pyridyl-based ligands; DFT; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form

Keywords: ESIPT; TD-DFT; Photoisomerization; Fluorescence color; Potential energy surface;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2017 سفارش ترجمه

Combined computational and experimental study of carbazole dyes for iodide- and cobalt-based ZnO DSSCs

Keywords: DSSC; TD-DFT; Carbazole dyes; ZnO; Intramolecular charge-transfer;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2017 سفارش ترجمه

Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory

Keywords: Anthracene derivative; Organic semiconductors; Gaussian 09; B3LYP; TD-DFT; HOMO-LUMO;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2017 سفارش ترجمه

Simulation of natural dyes adsorbed on TiO2 for photovoltaic applications

Keywords: Dye-sensitized solar cell; Optical spectra; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2017 سفارش ترجمه

Structural, spectral analysis of ambroxol using DFT methods

Keywords: FT-IR; FT-Raman; NBO; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2017 سفارش ترجمه

Electronic structure and NH-tautomerism of a novel metal-free phenanthroline-annelated phthalocyanine

Keywords: Low-symmetry phthalocyanine; Phenanthroline; UV-Vis spectroscopy; TD-DFT; NH-tautomerism; 13C NMR;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2017 سفارش ترجمه

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

Keywords: Thienobenzothiophene; DFT; TD-DFT; Electronics structure; Optical properties; Solar cells;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2017 سفارش ترجمه

The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP

Keywords: P-vinylphenol; TD-DFT; Ground state; First excited state;

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2017 سفارش ترجمه

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

Keywords: Triphenylamine-based dyes; DFT; TD-DFT; Hyperpolarizability; Hardness;

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2017 سفارش ترجمه

Vibrational spectroscopic, UV-Vis, molecular structure and NBO analysis of Rabeprazole

Keywords: NBO; MEP; TD-DFT; PED;

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2017 سفارش ترجمه

Photoacidity of the N-salicylidene-5-chloroaminopyridine

Keywords: Salicylidenes; Photoacidity; Dipole moment; TD-DFT; TCSPC;

دانلود رایگان متن کامل مقاله ISI 16 صفحه سال انتشار : 2017 سفارش ترجمه

Hydrolysis mechanism of (N, N) chelated cytotoxic Pt/Pd(II)-dichloro complexes: A theoretical approach

Keywords: Hydrolysis mechanism; 2-[(Methylamino)methyl]pyridine; Pt(II)/Pd(II) complexes; TD-DFT; Potential energy surface;

دانلود رایگان متن کامل مقاله ISI 19 صفحه سال انتشار : 2017 سفارش ترجمه

Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods

Keywords: TD-DFT; Reversible capacitor; Molecular photoconductor; Charge transfer; FUJLCPZOMZFWSC-FJWSNAJBSA-N; ZEVCPMSRRWSFMV-FJWSNAJBSA-N; OJINAZRZASKJPD-UHFFFAOYSA-O; OJINAZRZASKJPD-UHFFFAOYSA-O;

دانلود رایگان متن کامل مقاله ISI 20 صفحه سال انتشار : 2017 سفارش ترجمه

Colorimetric and fluorimetric response of salicylaldehyde dithiosemicarbazone towards fluoride, cyanide and copper ions: Spectroscopic and TD-DFT studies

Keywords: Dithiosemicarbazone; Spectroscopy; Chemosensor; Fluorescence; PES; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 21 صفحه سال انتشار : 2017 سفارش ترجمه

An unusual asymmetric pseudomacrocyclic free base ligand and nickel(II) chelate: X-ray crystallographic and DFT studies

Keywords: Dipyrrolidequinoxaline; Schiff base; Nickel(II); X-ray crystallography; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 22 صفحه سال انتشار : 2017 سفارش ترجمه

Over the LEC rainbow: Colour and stability tuning of cyclometallated iridium(III) complexes in light-emitting electrochemical cells

Keywords: Ir-iTMC; iridium ionic transition metal complex; C^N; cyclometallating ligand; N^N; chelating N,N′-donor ligand; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; DFT; density functional theory; TD-DFT; time dependent

دانلود رایگان متن کامل مقاله ISI 23 صفحه سال انتشار : 2017 سفارش ترجمه

Two-fold interpenetrating btc based cobaltous coordination polymer: A promising catalyst for solvent free oxidation of 1-hexene

Keywords: 2-D coordination polymer; Solvothermal synthesis; Topological analysis; hcb net; Heterogeneous catalysis; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 23 صفحه سال انتشار : 2017 سفارش ترجمه

Theoretical study of thieno-thiophene based low band gap copolymers and substituent effect on the optoelectronic properties of them

Keywords: Thieno-thiophene based copolymers; PBC-DFT; TD-DFT; UV-vis absorption spectra; Substituent effect;

دانلود رایگان متن کامل مقاله ISI 23 صفحه سال انتشار : 2017 سفارش ترجمه

(μ-O,O′)-nitrito bridged 3-D coordination frameworks of M2+ (Mn Co, Zn) with mab and jsm topology

Keywords: Nitrito-bridged coordination polymer; Solvothermal synthesis; Topological analysis; Isostructurality; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 24 صفحه سال انتشار : 2017 سفارش ترجمه

Al12CN11 nano-cage sensitive to NH3 detection: A first-principles study

Keywords: AlN nano-cages; Doping; TD-DFT; Electronic properties;

دانلود رایگان متن کامل مقاله ISI 25 صفحه سال انتشار : 2017 سفارش ترجمه

Supramolecular assembly of binuclear [V2O3(NTA)2]4− unit with [Ce(H2O)9]3+: Synthesis, structure, luminescent, magnetic properties and TD-DFT calculation

Keywords: Binuclear; Vanadium; Cerium; Luminescence and magnetic properties; TD-DFT;

دانلود رایگان متن کامل مقاله ISI 25 صفحه سال انتشار : 2017 سفارش ترجمه

TD-DFT and GIAO-NMR spectroscopy studies for maltose and (α- and β)-glucose in water solution using S-MC/QM polarization methodology

Keywords: Electronic transitions; Nuclear magnetic resonance; S-MC/QM; TD-DFT; GIAO-NMR;

دانلود رایگان متن کامل مقاله ISI 25 صفحه سال انتشار : 2017 سفارش ترجمه

Formation of planarized intramolecular charge-transfer state in dichlorotriazinyl-pyrene fluorescent probe: TD-DFT and resonance Raman study

Keywords: Intramolecular charge-transfer; Push-pull molecule; TD-DFT; Resonance Raman scattering; Excited state relaxation; Pyrene;

دانلود رایگان متن کامل مقاله ISI 25 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