دانلود مقالات ISI درباره کمترین مدار بی نظیر مولکولی + ترجمه فارسی

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

Keywords: کمترین مدار بی نظیر مولکولی; 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

Synthesis, characterization and antibacterial activity evaluation of trinuclear Ni(II) complexes with N-substituted salicylhydrazide ligands

Keywords: کمترین مدار بی نظیر مولکولی; DMF; N,N-dimethylformamide; DMA; N,N-dimethylamine; py; pyridine; DMSO; dimethylsulfoxide; MeOH; methanol; ESI; electrospray ionization; SC-XRD; single crystal X-ray diffraction; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular

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

Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study

Keywords: کمترین مدار بی نظیر مولکولی; NAs; naphthenic acids; ILs; ionic liquids; [BMIM][BF4]; 1-butyl-3-methylimidazolium tetrafluoroborate; CHCA; cyclohexanecarboxylic acid; CPCA; cyclopentanecarboxylic acid; BA; benzoic acid; CHPA; cyclohexanepentanoic acid; CHDCA; 1,4-cyclohexanedicarboxyl

دانلود رایگان متن کامل مقاله ISI 31 صفحه سال انتشار : 2017 سفارش ترجمه

Co(II), Ni(II), Cu(II) and Zn(II) complexes of acenaphthoquinone 3-(4-benzylpiperidyl)thiosemicarbazone: Synthesis, structural, electrochemical and antibacterial studies

Keywords: کمترین مدار بی نظیر مولکولی; UV-Vis; UV-Visible; ESI-MS; electron spray ionization-mass spectroscopy; EPR; electron paramagnetic resonance; HOMO; highest occupied molecular orbital; DFT; density functional theory; LUMO; lowest unoccupied molecular orbital; FLC; friend erythroleuk

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

Benzoyl side-chains push the open-circuit voltage of PCDTBT/PCBM solar cells beyond 1 V

Keywords: کمترین مدار بی نظیر مولکولی; PCDTBT; Benzoyl side chains; Cross conjugation; Conjugated polymers; High open-circuit voltage; Solar cells; PCDTBT; poly[N- 9′-heptadecanyl-2,7-carbazole-alt-5,5-(4,7-di-2-thienyl-2′,1′,3′-benzothiadiazole]; NMR; nuclear magnetic resonance; SEC;

دانلود رایگان متن کامل مقاله ISI 43 صفحه سال انتشار : 2017 سفارش ترجمه

Application of nanocrystalline CdTe quantum dots in chemical analysis: Implementation of chemo-sensing schemes based on analyte-triggered photoluminescence modulation

Keywords: کمترین مدار بی نظیر مولکولی; EDC; 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide; EMIDCA; 1-ethyl-3-methylimidazolium dicyanamide; Phen; 1,10-phenanthroline; BQ; 1,4-benzoquinone; MEA; 2-mercaptoethylamine; MPA; 3-mercaptopropionic acid; 4AT; 4-amino-2,2,6,6-tetramethylpiperidine-N-ox

دانلود رایگان متن کامل مقاله ISI 65 صفحه سال انتشار : 2017 سفارش ترجمه

The SERS effect in coordination chemistry

Keywords: کمترین مدار بی نظیر مولکولی; 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: کمترین مدار بی نظیر مولکولی; 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

Multidentate N-heterocyclic carbene complexes of the 3d metals: Synthesis, structure, reactivity and catalysis

Keywords: کمترین مدار بی نظیر مولکولی; δ; Chemical shift; 1D; One dimension; 2D; Two dimensions; Ac; Acetate; Acac; Acetylacetonate; Ad; Adamantyl; Ar; Aryl; BARF; Tetrakis(3,5-di-trifluoromethylphenyl)borate); Bipy; 2,2′-bipyridine; Bu; Butyl; Bn; Benzyl; COD; Cyclooctadiene; COE; Cyclooct

دانلود رایگان متن کامل مقاله ISI 290 صفحه سال انتشار : 2017 سفارش ترجمه

Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study

Keywords: کمترین مدار بی نظیر مولکولی; BCP; bond critical point; DFT; density functional theory; FMO; frontier molecular orbital; HDPE; high-density polyethylene; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; NBO; natural bond orbital; NNN; next-nearest-n

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

Contribution of bacteriochlorophyll conformation to the distribution of site-energies in the FMO protein

Keywords: کمترین مدار بی نظیر مولکولی; AHC; agglomerative hierarchical clustering; BChl; bacteriochlorophyll; Chl; chlorophyll; E(BChl)cryst; in vacuo SPE of BChl in protein bound conformation; ΔQy[Mac]; site-energy perturbation due to macrocycle distortion; dip; mean absolute deviation of NS

دانلود رایگان متن کامل مقاله ISI 16 صفحه سال انتشار : 2016 سفارش ترجمه

Evolution of 2, 3′-bipyridine class of cyclometalating ligands as efficient phosphorescent iridium(III) emitters for applications in organic light emitting diodes

Keywords: کمترین مدار بی نظیر مولکولی; MLCT; metal-to-ligand charge transfer; LC; ligand centered; MC; metal centered; ILET; intramolecular inter-ligand energy transfer; SOC; spin−orbit coupling; ξIr; spin−orbit coupling constant; ISC; intersystem crossing; LEECs; light emitting electro

دانلود رایگان متن کامل مقاله ISI 19 صفحه سال انتشار : 2016 سفارش ترجمه

Adsorption of carbon dioxide (CO2) at S functionalized boron nitride (BN) and aluminum nitride (AlN) nanotubes (9, 0): A quantum chemical investigation

Keywords: کمترین مدار بی نظیر مولکولی; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; HLG; HOMO-LUMO gap; DFT; density functional theory; B3LYP; Becke 3-parameter Lee Yang and Parr; BNNT; boron nitride nanotube; AlNNT; aluminum nitride nanotube; BSSE; ba

دانلود رایگان متن کامل مقاله ISI 20 صفحه سال انتشار : 2016 سفارش ترجمه

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

Keywords: کمترین مدار بی نظیر مولکولی; 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

A “Swingable” straight-chain affinity molecule immobilized on a semi-conductor electrode for photo-excited current-based molecular sensing

Keywords: کمترین مدار بی نظیر مولکولی; SCE; semi-conductor electrode; ERE; strogen receptor; FRET; Fluorescence resonance energy transfer; ELISA; Enzyme linked immunosorbent assay; ECL; Electrochemical luminescence; SPR; surface plasmon resonance; QCM; Quartz crystal microbalance; LUMO; lowest

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2015 سفارش ترجمه

Formation of nanostructured Group IIA metal activated sensors: The transformation of Group IIA metal compound sites

Keywords: کمترین مدار بی نظیر مولکولی; Porous silicon; Sensitive gas sensor; Group IIA metal deposition; Conductometric chemical sensing; IHSAB principle; Hydroxide sites; XPS; X-ray photoelectron spectroscopy; NMR; nuclear magnetic resonance; EDAX; energy dispersive X-ray analysis; IR; infrar

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2015 سفارش ترجمه

Synthesis, characterization and properties of novel amide derivatives based open-chain crown ether and their Tb (III) complexes

Keywords: کمترین مدار بی نظیر مولکولی; NMR; nuclear magnetic resonance; UV-vis; Ultraviolet visible; EDTA; ethylenediaminetetraacetic acid; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; Synthesis; Amide; Complexes; Luminescence; Rare earth;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2015 سفارش ترجمه

Sulfur-Hz(CHx)y(z = 0,1) functionalized metal oxide nanostructure decorated interfaces: Evidence of Lewis base and Brönsted acid sites - Influence on chemical sensing

Keywords: کمترین مدار بی نظیر مولکولی; Microporous materials; Nanostructures; Energy dispersive analysis of X-rays (EDS or EDAX); X-ray photo-emission spectroscopy (XPS); IHSAB; Inverse Hard/Soft Acid/Base; XPS; X-ray photoelectron spectroscopy; SEM; scanning electron microscopy; HOMO; highest

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2015 سفارش ترجمه

Toward a comprehensive understanding of molecular doping organic semiconductors (review)

Keywords: کمترین مدار بی نظیر مولکولی; Organic electronics; Molecular doping; Optical absorption; Structure; Electronic structure; COM; conjugated organic molecule; CP; conjugated polymer; CPX; ground-state charge transfer complex; DFT; density functional theory; EA; electron affinity; EF; Fer

دانلود رایگان متن کامل مقاله ISI 48 صفحه سال انتشار : 2015 سفارش ترجمه

Optimization of a novel series of N-phenylindoline-5-sulfonamide-based acyl CoA:monoacylglycerol acyltransferase-2 inhibitors: Mitigation of CYP3A4 time-dependent inhibition and phototoxic liabilities

Keywords: کمترین مدار بی نظیر مولکولی; ACAT; acyl CoA:cholesterol acyltransferase; ADME; absorption, distribution, metabolism and excretion; APCI; atomospheric pressure chemical ionization; CM; chylomicron; dba; dibenzylideneacetone; CYP; cytochrome P450; DDI; drug-drug interaction; DGAT; ac

دانلود رایگان متن کامل مقاله ISI 62 صفحه سال انتشار : 2015 سفارش ترجمه

Quantitative structure-toxicity relationship (QSTR) studies on the organophosphate insecticides

Keywords: کمترین مدار بی نظیر مولکولی; QSTR; quantitative structure-toxicity relationship; LD50; lethal dose; QSAR; quantitative structure-activity relationship; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; AM1; Austin model 1; PRESS; predicted resid

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2014 سفارش ترجمه

Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy

Keywords: کمترین مدار بی نظیر مولکولی; XAS; X-ray absorption spectroscopy; XANES; X-ray absorption near-edge structure analysis (electronic structure); EXAFS; extended X-ray absorption fine structure analysis (geometric structure); K-edge; X-ray excitation from core 1s level; RIXS; resonant in

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2013 سفارش ترجمه

Soft processing of hierarchical oxide nanostructures for dye-sensitized solar cell applications

Keywords: کمترین مدار بی نظیر مولکولی; CBD; chemical bath deposition; DAP; diaminopropane; DSSC; dye-sensitized solar cell; ECD; electrochemical deposition; FTO; fluorine-doped tin oxide; HOMO; highest occupied molecular orbital; IMVS; intensity-modulated photovoltage spectroscopy; IMPS; inten

دانلود رایگان متن کامل مقاله ISI 19 صفحه سال انتشار : 2013 سفارش ترجمه

Probing chemical reduction in a cobalt(III) complex as a viable route for the inhibition of the 20S proteasome

Keywords: کمترین مدار بی نظیر مولکولی; HL1; 2,4-diiodo-6-((pyridine-2-ylmethylamino)methyl)phenol; CT; chymotrypsin; AA; ascorbic acid; HR-(+)-ESI-MS; high resolution electrospray ionization mass spectrometry in the positive mode; DFT; density functional theory; TD-DFT; time-dependent density

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2012 سفارش ترجمه

Sterol chemical configuration influences the thermotropic phase behaviour of dipalmitoylphosphatidylcholine bilayers containing 5α-cholestan-3β- and 3α-ol

Keywords: کمترین مدار بی نظیر مولکولی; DSC; differential scanning calorimetry; FTIR; Fourier-transform infrared; Chol; cholesterol; Echol; epicholesterol; DPPC; dipalmitoylphosphatidylcholine; 5α-H,3α-ol; 5α-cholestan-3α-ol; 5α-H,3β-ol; 5α-cholestan-3β-ol; Tmshp; chain-melting phase tr

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2011 سفارش ترجمه

Sterol chemical configuration and conformation influence the thermotropic phase behaviour of dipalmitoylphosphatidylcholine mixtures containing 5β-cholestan-3β- and -3α-ol

Keywords: کمترین مدار بی نظیر مولکولی; DSC; differential scanning calorimetry; FTIR; Fourier-transform infrared; Chol; cholesterol; Echol; epicholesterol; DPPC; dipalmitoylphosphatidylcholine; 5β-H,3β-ol; 5β-cholestan-3β-ol; 5β-H,3α-ol; 5β-cholestan-3α-ol; Tmshp; chain-melting phase tr

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2011 سفارش ترجمه

Diprotonation process of meso-tetraphenylporphyrin derivatives designed for Photodynamic Therapy of cancers: From Multivariate Curve Resolution to predictive QSPR modeling

Keywords: کمترین مدار بی نظیر مولکولی; TPP; 5,10,15,20-tetraphenylporphyrin, meso-tetraphenylporphyrin; H2TPP; free base form of meso-tetraphenylporphyrin; H3TPP+; monoprotonated form of meso-tetraphenylporphyrin; H4TPP2+; diprotonated form of meso-tetraphenylporphyrin; MCR-ALS; Multivariate C

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2011 سفارش ترجمه

Lipophilicity study of some non-steroidal anti-inflammatory agents and cephalosporin antibiotics: A review

Keywords: کمترین مدار بی نظیر مولکولی; 13C NMR; carbon nuclear magnetic resonance; 1H NMR; proton nuclear magnetic resonance; ADME; absorption distribution metabolism elimination; AID; adjuvant induced disease; AUC; plasma-time curve; BBB; blood-brain barrier; BMC; biopartitioning micellar

دانلود رایگان متن کامل مقاله ISI 17 صفحه سال انتشار : 2011 سفارش ترجمه

Measurement of the lowest unoccupied molecular orbital energies of molecular organic semiconductors

Keywords: کمترین مدار بی نظیر مولکولی; Organic; Energy levels; Lowest unoccupied molecular orbital

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2009 سفارش ترجمه

Recent advances and applications in 1,2,4,5-tetrazine chemistry

Keywords: کمترین مدار بی نظیر مولکولی; Ac; acetyl; Ar; aryl; Bn; benzyl; Boc; tert-butoxycarbonyl; Bu; butyl; Bz; benzoyl; CBz; benzylcarboxy; DABCO; 1,4-diazabicyclo[2.2.2]octane; DBU; 1,8-diazabicyclo[5.4.0]undec-7-ene; DDQ; 2,3-dichloro-5,6-dicyano-1,4-benzoquinone; DMA; N,N-dimethylacetami

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2007 سفارش ترجمه

Quantum mechanical description of the interactions between DNA and water

Keywords: کمترین مدار بی نظیر مولکولی; Quantum mechanics; DNA; Water; Frontier orbital distribution; Density of state analysis; Highest occupied molecular orbital; HOMO; Lowest unoccupied molecular orbital; LUMO; Explicit solvation; Continuum solavation

دانلود رایگان متن کامل مقاله ISI 16 صفحه سال انتشار : 2006 سفارش ترجمه

Unifying mechanism for toxicity and addiction by abused drugs: electron transfer and reactive oxygen species

Keywords: کمترین مدار بی نظیر مولکولی; ET; electron transfer; OS; oxidative stress; ROS; reactive oxygen species; SO; superoxide; CNS; central nervous system; AO; antioxidant; SOD; superoxide dismutase; GSH; glutathione; MA; methamphetamine; MAO; monoamine oxidase; MDMA; methylenedioxymethamph

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2005 سفارش ترجمه

Formation of five- and six-membered heterocyclic rings under radical cyclisation conditions

Keywords: کمترین مدار بی نظیر مولکولی; Radical cyclisation; Five- and six-membered heterocycles; Tributyltin hydride; Cascade cyclisation; Sulphur heterocycles; ACN; 1,1′-azobis(cyclohexanecarbonitrile); AIBN; azobis(isobutyronitrile); AMBN; azobis(methylisobutyronitrile); ATRA; atom transfe

دانلود رایگان متن کامل مقاله ISI 40 صفحه سال انتشار : 2005 سفارش ترجمه