Keywords: کمترین مدار بی نظیر مولکولی; BHJ; Bulk heterojunction; FF; Fill factor; HOMO; Highest occupied molecular orbital; HTL; Hole transport layer; Jsc; Short circuit current density; LD; Diffusion length; LUMO; Lowest unoccupied molecular orbital; OSCs; Organic solar cells; P3HT; Poly(3-he
مقالات ISI کمترین مدار بی نظیر مولکولی (ترجمه نشده)
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Keywords: کمترین مدار بی نظیر مولکولی; Triphenylamine; Bis(styryl)benzene; Red shift; Lowest unoccupied molecular orbital; Open-circuit voltage; Dye-sensitized solar cell;
Keywords: کمترین مدار بی نظیر مولکولی; Polar drugs; Diffusion; Hydrophobic thickness; Area modulus; Polar surface area; ASA; acetylsalicylic acid; Calcein; 3,3-bis[N,N-bis(carboxymethyl)-aminomethyl]fluorescein; CMC; critical micellization concentration; CSâ1; compressibility modulus; CW STE
Keywords: کمترین مدار بی نظیر مولکولی; MOFs; metalorganic frameworks; PL; photoluminescence; PCPs; porous coordination polymers; LMCT; ligand-to-metal charge transfer; MLCT; metal-to-ligand charge transfer; LUMO; lowest unoccupied molecular orbital; CB; conduction band; SBUs; secondary buildin
Keywords: کمترین مدار بی نظیر مولکولی; A; electron acceptor; acac; acetylacetonate; Alq3; tris(8-hydroxyquinolinato)aluminum; BAlq; bis(2-methyl-8-quinolinolato)-mono(4-phenylphenolato)aluminum; BCP; 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline; Bepp2; bis[2(2â²-hydroxyphenyl)pyridine]beryll
Keywords: کمترین مدار بی نظیر مولکولی; AB; ammonia borane; abz; 4-aminobenzoate; AC; acetylacetone; BDA; benzene-1,4-dialdehyde; BET; Brunauer-Emmett-Teller; BMA; benzyl methacrylate; BPDA; 4,4â²-biphenyldicarboxaldehyde; cat; catecholate; cdc; trans-1,4-cyclo-hexanedicarboxylate; COFs; c
Keywords: کمترین مدار بی نظیر مولکولی; PANI; Polyaniline; As; Arsenic; Hg; Mercury; Cr; Chromium; Pb; Lead; Ni; Nickel; Cd; Cadmium; Co; Cobalt; Cu; Copper; RHS; Rice husk; WS; Walnut shell; OP; Orange peel; SFSS; Sunflower seed shells; ES; Eggshell; SD; Sawdust; PP; Pomegranate peel; CP; Carr
Keywords: کمترین مدار بی نظیر مولکولی; NH4F; Ammonium fluoride; AOP; Advanced oxidation process; AO; Ammonium oxalate; [Hmim]I; 1-hexyl-3-methylimidazolium iodide; (AEP); 2-aminoethylphosphonic acid; (MBT); 2-mercapto benzothiazole; AFM; Atomic force microscopy; BQ; Benzoquinone; BPA; bispheno
Keywords: کمترین مدار بی نظیر مولکولی; Alq3; tris(8-hydroxyquinolinato) aluminum(III); BCP; bathocuproine; BHJSCs; bulk heterojunction solar cells; BAlq-13; bis(2-methyl-quinolin-8-olato)(2,6-diphenylphenolato)aluminum(III); Bphen; bathophenanthroline; bpy; 2,2â²-bipyridine; bq; 2,2â²-biquin
Keywords: کمترین مدار بی نظیر مولکولی; ABMDMA; 9,10-anthracenediyl-bis(methylene)dimalonic acid; chol; cholesterol; DMEM; Dulbecco's modified Eagle's medium; DMEM/F12; Dulbecco's modified Eagle's medium supplemented with Ham's Nutrient Mixture F12; DMF; Dimethylformamide; DMSO; Dimet
Keywords: کمترین مدار بی نظیر مولکولی; AOPs; advanced oxidation processes; CNDs; carbon nanodots; CQDs; carbon quantum dots; CB; conduction band; CR; Congo red; HDCQD@RGO; heteroatom-(N and S)-doped carbon quantum dots/reduced graphene oxide; HOMO; highest occupied molecular orbital; HA/N-CD/A
Keywords: کمترین مدار بی نظیر مولکولی; MOF; metal-organic framework; UiO; University of Oslo; MIL; Materials of Institut Lavoisier; ZIF; zeolitic imidazolate framework; VB; valence band; CB; conduction band; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; U
Keywords: کمترین مدار بی نظیر مولکولی; AFM; atomic force microscopy; (B)Chl; (bacterio)chlorophyll; BChl-1; methyl pyrobacteriopheophorbide a; BChl-2; methyl bacteriopheophorbide a; BCP; bathocuproine; Chl-1; methyl pyropheophorbide a; Chl-2; methyl pheophorbide a; CV; cyclic voltammogram; D/A
Keywords: کمترین مدار بی نظیر مولکولی; UV; Ultraviolet; NMR; nuclear magnetic resonance; EDTA; ethylenediaminetetraacetic acid; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; Pyrazolone; Complex; Synthesis; Luminescence; Electrochemical property;
A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid
Keywords: کمترین مدار بی نظیر مولکولی; GA; Gallic acid; DFT; density functional theory; NBO; Natural Bond Orbital; ESP; electrostatic potential; SDF; standard data file; GJF; Gaussian Job File; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied Molecular Orbital; AIP; Adiabatic
Keywords: کمترین مدار بی نظیر مولکولی; APAP; acetaminophen; AA; ascorbic acid; AFM; atomic force microscopy; CNTs; carbon nanotubes; CEA; carcinoembryonic antigen; CVD; chemical vapor deposition; Chox; cholesterol oxidase; Co3O4; cobalt oxide; CV; cyclic voltammogram; CD; cyclodextrin; DA; dop
Boron-containing radical species
Keywords: کمترین مدار بی نظیر مولکولی; Arf; 3,5-di(trifluoromethyl)phenyl; BLA; bond length alternation; cAAC; cyclic (alkyl)(amino)carbene; Cp; η5-cyclopentadienyl; Cp*; η5-pentamethylcyclopentadienyl; CS; closed-shell singlet; CV; cyclic voltammetry; DFT; density functional theory; Dipp; 2
Keywords: کمترین مدار بی نظیر مولکولی; STM; Scanning tunneling microscopy; STS; Scanning tunneling spectroscopy; IETS; Inelastic electron tunneling spectroscopy; EELS; Electron energy loss spectroscopy; SFG; Sum-frequency generation spectroscopy; NMR; Nuclear magnetic resonance; XRD; X-ray dif
Discerning the antioxidant mechanism of rapanone: A naturally occurring benzoquinone with iron complexing and radical scavenging activities
Keywords: کمترین مدار بی نظیر مولکولی; DPPH; 1,1-diphenyl-2-picryl-hydrazyl; DMSO; dimethyl sulfoxide; EGTA; ethylene glycol-bis(2-aminoethylether)-N,N,Nâ²,Nâ²-tetraacetic acid; FAD; flavin adenine dinucleotide; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbi
Keywords: کمترین مدار بی نظیر مولکولی; AEA; adiabatic electron affinity; 5FU; 5-fluorocil; G; Guanine; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; ET; electron transfer; DET; dissociative electron transfer; PCET; proton coupled electron transfer; NAPCET
Keywords: کمترین مدار بی نظیر مولکولی; Graphene; Nanostructures; Nanocomposites; Graphene-based materials; Energy storage; Energy conversion; AFC; alkaline fuel cell; AFM; atomic force microscopy; BET; Brunauer-Emmett-Teller; BHJ; bulk-heterojunction; CNT; carbon nanotube; CTAB; ctyltrimethyl
Keywords: کمترین مدار بی نظیر مولکولی; Metal complexes; Porphyrin; Chlorin; Bacteriochlorin; Phthalocyanine; Photodynamic therapy; AMD; age-related macular degeneration; BSA; bovine serum albumin; CrEL; Cremophor EL®; BPD; benzoporphyrin derivative; EPR; enhanced permeability and retention; R
Keywords: کمترین مدار بی نظیر مولکولی; ADT; anthradithiophene; BHJ; bulk heterojunction; BTBTB; benzothiophene; CT; charge transfer; D/A; donor-acceptor; DCDHF; dicyanomethylenedihydrofuran; FRET; Förster resonant energy transfer; HOMO; highest occupied molecular orbital; LUMO; lowest unocc
Keywords: کمترین مدار بی نظیر مولکولی; Optical materials; Thin films; Vacuum deposition; Electrochemical properties; DFT; density functional theory; LEC; light-emitting electrochemical cell; CIE; Commission Internationale de L'Eclairage; OLED; organic light-emitting diode; iTMC; ionic transiti
Keywords: کمترین مدار بی نظیر مولکولی; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: کمترین مدار بی نظیر مولکولی; Local density approximation; Reduced graphene oxide (RGO); Density functional theory; Highest occupied molecular orbital; Lowest unoccupied molecular orbital;
Keywords: کمترین مدار بی نظیر مولکولی; AgNC; Silver nanocluster; Apt; Aptamer; AuNC; Gold nanocluster; AuNP; Gold nanoparticle; BSA; Bovine serum albumin; CD; Circular dichroism spectroscopy; CdTe QD; CdTe quantum dot; CQD; Carbon quantum dot; DA; Dopamine; DDAB; Didodecyldimethylammonium brom
Keywords: کمترین مدار بی نظیر مولکولی; 1-D; One dimensional; 2-D; Two dimensional; 3-D; Three dimensional; CH3NH3PbI2Cl; Methylammonium lead iodide chloride; DSCs; Dye sensitised solar cells; D102; Indoline dye; DTBT; Di-2-thienyl-2, 1, 3-benzothiadiazole; EDT; 1â2-ethanedithiol; eâ; Elect
Keywords: کمترین مدار بی نظیر مولکولی; AFM; atomic force microscopy; Ar; aromatic; Bipy; 2,2â²-bipyridil; CdSe; cadmium selenium; CdTe; cadmium tellurium; CNM; carbon nanomaterial; CNT; carbon nanorube; COD; 1,5-cyclooctadiene; CP; conjugated polymer; CTP; chain transfer polycondensation; CV;
Keywords: کمترین مدار بی نظیر مولکولی; Ub; ubiquitin; SCF; Skp-Cullin-F-box; HECT; homologous to E6 carboxyl terminus; RING; really Interesting New Gene; SUMO; small ubiquitin-like modifier; UPS; ubiquitin proteasome system; UFD; ubiquitin fusion degradation; ERAD; endoplasmic reticulum-associ
Keywords: کمترین مدار بی نظیر مولکولی; VLA; visible-light-active; UV; ultraviolet; PE; polythene/polyethene; PS; polystyrene; EPS; expanded polystyrene; PET; polyethylene terephthalate; PP; polypropylene; PPF; polypropylene fabric; PVC; polyvinyl chloride; PVA; polyvinyl alcohol; PANI; polyani
Mechanism of oxidative DNA damage induced by metabolites of carcinogenic naphthalene
Keywords: کمترین مدار بی نظیر مولکولی; IARC; The International Agency for Research on Cancer; NQ; naphthoquinone; NQH2; hydroxynaphthalene; 8-oxodG; 8-oxo-7,8-dihydro-2â²-deoxyguanosine; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; HPLC; high-performanc
Redox-active metal-metal bonds between lanthanides in dimetallofullerenes
Keywords: کمترین مدار بی نظیر مولکولی; EMF; endohedral metallofullerene; di-EMF; dimetallofullerene; MO; molecular orbital; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; EPR; electron paramagnetic resonance; M-M bond; metal-metal bond; Vis-NIR; visibl
Exploration of the molecular interactions between angiotensin-I-converting enzyme (ACE) and the inhibitory peptides derived from hazelnut (Corylus heterophylla Fisch.)
Keywords: کمترین مدار بی نظیر مولکولی; ACE; angiotensin-I converting enzyme; AVKVL; Ala-Val-Lys-Val-Leu; BLAST; Basic Local Alignment Search Tool; BP; blood pressure; BW; body weight; CV; column volumes; DBP; diastolic blood pressure; HOMO; highest occupied molecular orbit; HPLC-MS/MS; high pe
Photodegradation of sulfasalazine and its human metabolites in water by UV and UV/peroxydisulfate processes
Keywords: کمترین مدار بی نظیر مولکولی; Peroxydisulfate; Photolysis; Sulfasalazine; Sulfate radical; UV 254â¯nm; AOPs; advanced oxidation processes; 5-ASA; 5-aminosalicylic acid; DAD; diode array detector; DBPs; disinfection by-products; DNA; deoxyribonucleic acid; DFT; density functional theo
Heteroleptic diimine-diphosphine Cu(I) complexes as an alternative towards noble-metal based photosensitizers: Design strategies, photophysical properties and perspective applications
Keywords: کمترین مدار بی نظیر مولکولی; ACN; acetonitrile; ATRA; atom transfer radical addition; bpy; 2,2â²-bipyridine; CDC; cross-dehydrogenative coupling; DCM; dichloromethane; DFT; density functional theory; DHA; dihedral angle; DMF; dimethylformamide; DSSC; dye sensitized solar cell; FC; F
Luminescent cyclometalated-pentafluorophenyl PtII, PtIV and heteropolynuclear complexes
Keywords: کمترین مدار بی نظیر مولکولی; 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
Biosupramolecular bacteriochlorin aggregates as hole-transporters for perovskite solar cells
Keywords: کمترین مدار بی نظیر مولکولی; 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
The chemical reactivity of (-)-epicatechin quinone mainly resides in its B-ring
Keywords: کمترین مدار بی نظیر مولکولی; 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;
Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer
Keywords: کمترین مدار بی نظیر مولکولی; 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
Cytoprotection of lipoic acid against toxicity induced by saxitoxin in hippocampal cell line HT-22 through in silico modeling and in vitro assays
Keywords: کمترین مدار بی نظیر مولکولی; 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
N-heterocyclic carbene supported halosilylenes: New frontiers in an emerging field
Keywords: کمترین مدار بی نظیر مولکولی; 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
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Keywords: کمترین مدار بی نظیر مولکولی; DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N â 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
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: کمترین مدار بی نظیر مولکولی; 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; ÎGinj; free energy change of electron injection; Î
Design, synthesis and biological screening of 2-aminobenzamides as selective HDAC3 inhibitors with promising anticancer effects
Keywords: کمترین مدار بی نظیر مولکولی; 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
Graphene- and CNTs-based carbocatalysts in persulfates activation: Material design and catalytic mechanisms
Keywords: کمترین مدار بی نظیر مولکولی; 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
Probing the use of long lived intra-ligand Ï-Ï* excited states for photocatalytic systems: A study of the photophysics and photochemistry of [ReCl(CO)3(dppz-(CH3)2)]
Keywords: کمترین مدار بی نظیر مولکولی; 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; 2,2â²-bipyridine; dppz; dipyrido[3,2-a:2â²,3â²-c]phenaz
Experimental and theoretical study of bifunctionalized PEO-PPO-PEO triblock copolymers with applications as dehydrating agents for heavy crude oil
Keywords: کمترین مدار بی نظیر مولکولی; 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
Identification of novel inhibitors against Cyclin Dependent Kinase 9/Cyclin T1 complex as: Anti cancer agent
Keywords: کمترین مدار بی نظیر مولکولی; 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;
Application of C60, C72 and carbon nanotubes as anode for lithium-ion batteries: A DFT study
Keywords: کمترین مدار بی نظیر مولکولی; 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