دانلود مقالات ISI درباره لومو + ترجمه فارسی

Heteroleptic diimine-diphosphine Cu(I) complexes as an alternative towards noble-metal based photosensitizers: Design strategies, photophysical properties and perspective applications

Keywords: لومو; ACN; acetonitrile; ATRA; atom transfer radical addition; bpy; 2,2′-bipyridine; CDC; cross-dehydrogenative coupling; DCM; dichloromethane; DFT; density functional theory; DHA; dihedral angle; DMF; dimethylformamide; DSSC; dye sensitized solar cell; FC; F

دانلود رایگان متن کامل مقاله ISI 20 صفحه سال انتشار : 2018 سفارش ترجمه

Luminescent cyclometalated-pentafluorophenyl PtII, PtIV and heteropolynuclear complexes

Keywords: لومو; Br-Hpbt; 2-(4-bromophenyl)benzothiazole; CC; cluster-centered; cyclen; 1,4,7,10-tetraazacyclododecane; Hbzq; 7,8-benzo[h]quinoline; Hdfppy; 2-(2,4-difluorophenyl)pyridine; HE; high energy; HOMO; highest occupied molecular orbital; Hpbt; 2-phenylbenzothiaz

دانلود رایگان متن کامل مقاله ISI 22 صفحه سال انتشار : 2018 سفارش ترجمه

Biosupramolecular bacteriochlorin aggregates as hole-transporters for perovskite solar cells

Keywords: لومو; BChl; bacteriochlorin; cmTiO2; compact TiO2; CV; cyclic voltammetry; DMF; N,N-dimethylformamide; DMSO; dimethylsulfoxide; Eg; band-gap energy; EQE; external quantum efficiency; FF; fill factor; FTO; fluorine-doped tin oxide; HOMO; highest occupied molecul

دانلود رایگان متن کامل مقاله ISI 26 صفحه سال انتشار : 2018 سفارش ترجمه

The chemical reactivity of (-)-epicatechin quinone mainly resides in its B-ring

Keywords: لومو; ROS; Reactive oxygen species; UHPLC; ultrahigh performance liquid chromatography; Q-TOF/MS; Quadrupole Time-of-Flight Mass Spectrometer; LUMO; Lowest Unoccupied Molecular Orbital; (-)-epicatechin; (-)-catechin; Antioxidant; Quinone; Epimerization;

دانلود رایگان متن کامل مقاله ISI 26 صفحه سال انتشار : 2018 سفارش ترجمه

Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer

Keywords: لومو; DFT; density functional theory; GGA; generalized gradient approximation; BSSE; basis set superposition error; RI; resolution of identity; CNT; carbon nanotube; h-BN; hexagonal boron-nitride; SPE; single point energy; PES; potential energy surface; SW; Sto

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2018 سفارش ترجمه

Cytoprotection of lipoic acid against toxicity induced by saxitoxin in hippocampal cell line HT-22 through in silico modeling and in vitro assays

Keywords: لومو; ARE; antioxidant response element; BBB; blood brain barrier; CNS; central nervous system; dc-STX; dc-saxitoxin; DFT; density functional simulation; DHLA; dihidrolipoic acid; DMEM; Dulbenco's Modified Eagles Medium containing high glucose; DMSO; dimetils

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

N-heterocyclic carbene supported halosilylenes: New frontiers in an emerging field

Keywords: لومو; Ar; aryl; Et; ethyl; cAAC; cyclic alkyl(amino) carbene; Cp; η-cyclopentadienyl; Cp*; η-pentamethyl cyclopentadienyl; DFT; density functional theory; diip; 2,6-diisopropylphenyl; EI-MS; electron ionization mass spectrometry; HOMO; highest occupied molecu

دانلود رایگان متن کامل مقاله ISI 43 صفحه سال انتشار : 2018 سفارش ترجمه

Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach

Keywords: لومو; DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N − M2+ (where N = 1, 2, and 3: M2+ = Mn2+, Fe2+ and Zn2+); BDE; Bond dissociation energy; IP; Ionization energy; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied M

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: لومو; 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

Synthesis, structural configuration and DFT molecular orbital studies of [Mn-2[benzo[b]oxazole] acetonitrile] complexes encapsulated in ZSM-5: Direct synthesis of phenol by benzene hydroxylation

Keywords: لومو; ZSM-5; XPS; ESR; Mn-complexes; Hydroxylation of benzene; HOMO; LUMO;

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

Design, synthesis and biological screening of 2-aminobenzamides as selective HDAC3 inhibitors with promising anticancer effects

Keywords: لومو; B16F10; murine melanoma cells; CDCl3; deuterated chloroform; CTCL; cutaneous T-cell lymphoma; DCM; dichloromethane; DFT; density functional theory; DMAP; 4-Dimethylaminopyridine; DMEM; Dulbecco's modified Eagle's media; DMF; dimethylformamide; DMSO; dimet

دانلود رایگان متن کامل مقاله ISI 53 صفحه سال انتشار : 2018 سفارش ترجمه

Graphene- and CNTs-based carbocatalysts in persulfates activation: Material design and catalytic mechanisms

Keywords: لومو; Carbon nanotubes; Graphene; Peroxydisulfate; Peroxymonosulfate; Reaction pathways; AO7; acid orange 7; Eads; adsorption energy; AOPs; advanced oxidation processes; NH2-G; aminated graphene/NH2 functionalized graphene; BA; benzoic acid; BG; boron-doped gra

دانلود رایگان متن کامل مقاله ISI 121 صفحه سال انتشار : 2018 سفارش ترجمه

Probing the use of long lived intra-ligand π-π* excited states for photocatalytic systems: A study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)]

Keywords: لومو; MLCT; metal-to-ligand charge transfer; FTIR; Fourier transform infrared; TRIR; time-resolved infrared; IL; intra-ligand; LUMO; lowest unoccupied molecular orbital; DNA; deoxyribonucleic acid; bpy; 2,2′-bipyridine; dppz; dipyrido[3,2-a:2′,3′-c]phenaz

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

Synthesis, antibacterial screening and DFT studies of series of α-amino-phosphonates derivatives from aminophenols

Keywords: لومو; α-aminophosphonates; Antibacterial activity; DFT; HOMO; LUMO; MESP;

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

Experimental and theoretical study of bifunctionalized PEO-PPO-PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

Keywords: لومو; A; electron affinity; AM1; Austin model 1; DFT; density functional theory; HOMO; highest occupied molecular orbital; I; ionization potential; Ip; polydispersity index; LUMO; lowest unoccupied molecular orbital; MLR; multiple linear regression; Mn; number

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

Engineering electronic structure of a fullerene C20 bowl with germanium impurities

Keywords: لومو; Fullerene C20 bowl; DFT; B3LYP; HOMO; LUMO; Energy gap;

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

Modeling of the inclusive complexation of natural drug trans 3,5,3′,4′-tetrahydroxystilbene with β-cyclodextrin

Keywords: لومو; Cyclodextrin; Piceatannol; PM3; HOMO; LUMO; Molecular modeling;

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

Electronic structure, FT-IR analysis and nematic behaviour studies of para-methoxybenzylidine p-ethylaniline: Ab-initio and DFT approach

Keywords: لومو; Nematic liquid crystal; PES; MEP; HOMO; LUMO; IR spectrum; Interaction energy;

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

Corrosion resistance and thermal behavior of acetylacetonato-oxoperoxomolybdenum(VI) complex of maltol: Experimental and DFT studies

Keywords: لومو; Oxoperoxomolybdenum(VI); DFT; HOMO; LUMO; MESP;

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

Application of C60, C72 and carbon nanotubes as anode for lithium-ion batteries: A DFT study

Keywords: لومو; Lithium-ion battery; Nanocage; Nanotube; Adsorption energy; Voltage cell; DFT; Density functional theory; B3LYP; Becke 3-parameter Lee, Yang and Parr; CNT; carbon nanotube; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbita

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

Identification of novel inhibitors against Cyclin Dependent Kinase 9/Cyclin T1 complex as: Anti cancer agent

Keywords: لومو; SBVS; structure based virtual screening; CTD; carboxy terminal domain; P-TEFB; positive transcription elongation factor B; CDK9; Cyclin Dependent Kinase 9; DFT; density functional theory; MW; molecular weight; HOMO; high occupied molecular orbital; LUMO;

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

Electrical characterization of C28 fullerene junctions formed with group 1B metal electrodes

Keywords: لومو; C28; HOMO; LUMO; MPSH; Eigen states;

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

Molecular interaction forces in acetone + ethanol binary liquid solutions: FTIR and theoretical studies

Keywords: لومو; HOMO; LUMO; Blue shifted H-bonds; Second order perturbation energy; Interaction energy;

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

Difluoroboron β-diketonate dyes: Spectroscopic properties and applications

Keywords: لومو; OLEDs; organic light emitting diodes; BF2bdks; difluoroboron β-diketonates; BF2dbm; difluoroboron dibenzoylmethane; RTP; room temperature phosphorescence; BODIPY; boron dipyrromethene; ICT; intramolecular charge transfer; TICT; twisted intramolecular cha

دانلود رایگان متن کامل مقاله ISI 21 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: لومو; 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

First principle electron transport modeling of Be-doped organic molecular junctions

Keywords: لومو; Rectification; NDR; DFT- NEGF; HOMO; LUMO; Mulliken population;

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

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

Keywords: لومو; 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: لومو; 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

Synthesis, structural, catecholase, tyrosinase and DFT studies of pyrazoloquinoxaline derivatives

Keywords: لومو; Multidentate ligands; Pyrazoloquinoxaline; Copper; Tyrosinase; Catecholase; DFT; HOMO; LUMO;

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

The influence of water molecules on NdCl3·3C3H8O in the properties: A DFT study

Keywords: لومو; H2O; NdCl3; MEP; HOMO; LUMO; NBO;

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

Towards designing polymers for photovoltaic applications: A DFT and experimental study of polyazomethines with various chemical structures

Keywords: لومو; Polyazomethines; Polythiophenes; HOMO; LUMO; Theoretical calculations; DFT; TDDFT; Polymer solar cells; Photovoltaics;

دانلود رایگان متن کامل مقاله ISI 35 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: لومو; 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

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1S,2R)-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Keywords: لومو; FT-IR; FT-Raman; DFT; PED; HOMO; LUMO;

دانلود رایگان متن کامل مقاله ISI 41 صفحه سال انتشار : 2017 سفارش ترجمه

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

Keywords: لومو; 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: لومو; 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: لومو; 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: لومو; 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: لومو; 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

Synthesis and optoelectronic properties of hexachloro- and hexaiodosubnaphthalocyanines as organic electronic materials

Keywords: لومو; Subnaphthalocyanine; Halogen; Optical property; HOMO; LUMO; Dipole moment;

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

Surface enhanced Raman scattering of melamine on silver substrate: An experimental and DFT study

Keywords: لومو; Melamine; Surface enhanced Raman scattering (SERS); Density functional theory (DFT); HOMO; LUMO; Silver nanoparticles

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

Comparative computational analysis of electronic structure, MEP surface and vibrational assignments of a nematic liquid crystal: 4-n-methyl-4´-cyanobiphenyl

Keywords: لومو; Liquid crystal; GAMESS; MEP; HOMO; LUMO; Vibrational assignment;

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

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

Keywords: لومو; 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

DFT investigation on nonlinear optical (NLO) properties of novel borazine derivatives

Keywords: لومو; Hyperpolarizability; Electrophilicity index; Transition dipole moment; HOMO; LUMO;

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

Conformational stability, molecular structure, vibrational, electronic, 1H and 13C spectral analysis of 3-pyridinemethanol using ab-initio/DFT method

Keywords: لومو; HF; DFT; Vibrational analysis; HOMO; LUMO

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

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

Keywords: لومو; 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: لومو; 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: لومو; 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: لومو; 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

Platinum anti-cancer drugs: Free radical mechanism of Pt-DNA adduct formation and anti-neoplastic effect

Keywords: لومو; G=Guan; guanine, guanosine; HOMO; highest occupied molecular orbital; LUMO; lowest occupied molecular orbital; AIE; adiabatic ionisation energy; AEA; adiabatic electron affinity; TS; transition state; ΔE‡; TS activation energy; ΔG; change in free ener

دانلود رایگان متن کامل مقاله ISI 33 صفحه سال انتشار : 2016 سفارش ترجمه

Donor–acceptor binding interaction of 1-(naphthalene-1-yl)-2,4,5-triphenyl-1H-imidazole with semiconductor nanomaterials

Keywords: لومو; NTI; Pristine ZnO; Mn-doped TiO2; BaTiO3; LUMO; HOMO

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2015 سفارش ترجمه