Keywords: نظریه کاربردی تابعی وابسته به زمان; Thermally activated delayed fluorescence; Time-dependent density functional theory; Reverse intersystem crossing; Isomeric effect; Yellow emission;
مقالات ISI نظریه کاربردی تابعی وابسته به زمان (ترجمه نشده)
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Keywords: نظریه کاربردی تابعی وابسته به زمان; Pyrene; Pyrene derivatives; Intramolecular charge transfer; Spectroscopy; Time-dependent density functional theory;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Prussian blue analogues; Charge-transfer transitions; Multifunctional materials; Optical properties;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Luminescent metal-organic frameworks; Time-dependent density functional theory; Nitro-explosives; Fluorescence quenching; Recognition mechanism;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Graphene oxide membrane; Time-dependent density functional theory; Transport; Disordering; Non-equilibrium state;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Two-photon absorption cross-sections; Optical sensors;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Curcumin; Enol; Diketone; Deprotonated form; Solvent polarity; Time-dependent density functional theory;
Keywords: نظریه کاربردی تابعی وابسته به زمان; DMSO; dimethylsulphoxide; TD-DFT; time-dependent density functional theory; ILCT; intraligand charge transfer; TRIR; time-resolved infra-red; LLCT; interligand charge transfer; THF; tetrahydrofuran; Bn; benzyl; Ph; phenyl; dfppyH; 2-(2,4-difluorophenyl)py
Keywords: نظریه کاربردی تابعی وابسته به زمان; Diphenylsulphone; Thermally activated delayed fluorescence; Density functional theory; Time-dependent density functional theory;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Naphthalimide; Excited-state proton transfer; Photoacid; Contact ion pair; Time-dependent density functional theory;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Thermally activated delayed fluorescence; Intramolecular charge-transfer; Time-dependent density functional theory; Transition Energy; Descriptor;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Pyrene; Phenothiazine; Promazine; UV/Vis absorption spectra; Fluorescence spectra; Time-dependent density functional theory;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Hydrogen-bonded cluster; Excited-state dynamics; Time-dependent density functional theory; Red shift;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Transition metals; Aromatic amino acids; Metal–ligand; Density functional theory; Spectroscopic analysis; Time-dependent density functional theory
Keywords: نظریه کاربردی تابعی وابسته به زمان; Carbazole derivatives; Electronic transition; Time-dependent density functional theory; 800 nm-fs laser; Two-photon absorption; 3D optical data storage
Keywords: نظریه کاربردی تابعی وابسته به زمان; Electron–electron collisions; Electronic dissipation; Time-dependent density functional theory; Metal cluster; Plasmon; Electron emission
Keywords: نظریه کاربردی تابعی وابسته به زمان; Microrheology; Colloidal dispersion system; Time-dependent density functional theory; Numerical calculation;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Electronic circular dichroism; Chiral drugs; Absolute configuration; Time-dependent density functional theory
Keywords: نظریه کاربردی تابعی وابسته به زمان; Chiroptical properties; Artemisinin; Peroxide group; Absolute configuration; Time-dependent density functional theory
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Electron dynamics; Attosecond pulse; Polarization angle;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-Dependent Density Functional Theory; Circular Dichroism Spectroscopy; UV-Vis Spectroscopy; Excited States for Large Systems;
Keywords: نظریه کاربردی تابعی وابسته به زمان; Benzothiadiazole; Triphenylamine-based organic dyes; Dye sensitized solar cells; Charge recombination; Time-dependent density functional theory
Keywords: نظریه کاربردی تابعی وابسته به زمان; Dye-sensitized solar cell; Time-dependent density functional theory; Electronic structure; Lifetime; TiO2
Keywords: نظریه کاربردی تابعی وابسته به زمان; Dye-sensitized solar cells; D–A–π–A dyes; Density functional theory; Time-dependent density functional theory; Quinoxaline-based dye; Auxiliary acceptor
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Electron dynamics in nanostructures; Grid-based finite difference method; Massive parallelization
Keywords: نظریه کاربردی تابعی وابسته به زمان; Electronic excited state; Hydrogen bond strengthening; Time-dependent density functional theory; Internal conversion;
Keywords: نظریه کاربردی تابعی وابسته به زمان; a-C; amorphous carbon; AES; auger electron spectroscopy; BOPP; biaxially-oriented polypropylene; DLC; diamond-like carbon; GIXRD; grazing-incidence X-ray diffraction; HACNT; horizontally aligned carbon nanotubes; HOPG; highly ordered pyrolytic graphite; L
Keywords: نظریه کاربردی تابعی وابسته به زمان; Density functional theory; Time-dependent density functional theory; Linear response; SCF all electron calculations; Spectroscopic constants; Excited states calculations for small molecules; 4-Components relativistic electronic structure theory; Spin-or
Keywords: نظریه کاربردی تابعی وابسته به زمان; Phenanthroimidazole; Iridium complexes; Red emission; Self-quenching; Electroluminescent properties; AFM; Atomic force microscopy; CT; charge transfer; DFT; density functional theory; EDLs; electrical double layers; EL; electroluminescence; Hppy; 2-phenyl
Synthesis and fluorescence of dihydro-[1,2,4]triazolo[4,3-a]pyridin-2-ium-carboxylates: An experimental and TD-DFT comparative study
Keywords: نظریه کاربردی تابعی وابسته به زمان; Cationic dyes; Excited state; Fluorescence; Time-dependent density functional theory; UV absorption; Triazolinium salts;
Quantum chemical computation-based strategy for alternating least squares initialization in multivariate curve resolution analysis of spectral-pH data
Keywords: نظریه کاربردی تابعی وابسته به زمان; Molecular absorption spectroscopy; Multivariate curve resolution - alternating least squares; Time-dependent density functional theory; Initial estimates;
Quantitative diagnostics of ancient paper using THz time-domain spectroscopy
Keywords: نظریه کاربردی تابعی وابسته به زمان; Terahertz spectroscopy; Cellulose degradation; Paper aging; X-ray diffraction of semicrystalline polymers; Molecular weight determination; Time-dependent density functional theory;
Extractive from Hypericum ascyron L promotes serotonergic neuronal differentiation in vitro
Keywords: نظریه کاربردی تابعی وابسته به زمان; Cell differentiation; Chemical modification; Depression; Chinese medicine; Neural differentiation; Serotonergic neuron; ESCs; embryonic stem cells; 5-HT; 5-hydroxytryptamine; MPLC; medium pressure liquid chromatography; HPLC; high-performance liquid chrom
Absorption-energy calculations of chlorophyll a and b with an explicit solvent model
Keywords: نظریه کاربردی تابعی وابسته به زمان; Chl; chlorophyll; LHC; light harvesting complex; FMO; Fenna Matthews-Olson; QM; quantum mechanics; MM; molecular mechanics; DFT; density functional theory; TD-DFT; time-dependent density functional theory; HF; Hartree Fock; GAFF; generalized Amber force f
Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates
Keywords: نظریه کاربردی تابعی وابسته به زمان; Hydrogenation; Electrocatalysis; X-ray absorption spectroscopy; TCH; thermal catalytic hydrogenation; ECH; electrocatalytic hydrogenation; EXAFS; extended X-ray absorption fine structure; XANES; X-ray absorption near edge spectroscopy; HAADF; high angle a
Metal complex strategies for photo-uncaging the small molecule bioregulators nitric oxide and carbon monoxide
Keywords: نظریه کاربردی تابعی وابسته به زمان; bpy; 2,2â²-bipyridine; CORM; carbon monoxide releasing moiety; CrONO; trans-CrIII(cyclam)(ONO)2+; CW; continuous wave; cyclam; 1,4,8,11 tetraazacyclotetradecane; DAF-FM DA; 4-amino-5-methylamino-2â²,7â²-difluorofluorescein diacetate; DFT; density funct
Luminescent cyclometalated-pentafluorophenyl PtII, PtIV and heteropolynuclear complexes
Keywords: نظریه کاربردی تابعی وابسته به زمان; 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
Investigation of gas phase absorption spectral similarity for stable-isotopically labeled compounds in the 125-240Â nm wavelength range
Keywords: نظریه کاربردی تابعی وابسته به زمان; Deuteration; Benzene; Isotopologues; Internal standard; Time-dependent density functional theory; Gas chromatography - vacuum ultraviolet spectroscopy;
A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diyl)dibenzoic acid
Keywords: نظریه کاربردی تابعی وابسته به زمان; Binding model; Time-dependent density functional theory; Weak interactions; TNP sensing; Photoinduced electron transfer; Binding energy;
Thiocarbonyl-bound metallonitrosyl complexes with visible-light induced DNA cleavage and promising vasodilation activity
Keywords: نظریه کاربردی تابعی وابسته به زمان; 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
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: نظریه کاربردی تابعی وابسته به زمان; 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
Copper(II) complexes of N3O tripodal ligands appended with pyrene and polyamine groups: Anti-proliferative and nuclease activities
Keywords: نظریه کاربردی تابعی وابسته به زمان; 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
Theoretical study of excited-state proton transfer of 2,7-diazaindole·(H2O)2 cluster via hydrogen bonding dynamics
Keywords: نظریه کاربردی تابعی وابسته به زمان; Excited state proton transfer; Hydrogen-bonding; Time-dependent density functional theory; Potential energy curves;
Electronic states of Myricetin. UV-Vis polarization spectroscopy and quantum chemical calculations
Keywords: نظریه کاربردی تابعی وابسته به زمان; Myricetin; UV-Vis polarization spectroscopy; Linear dichroism; Transition moment directions; Time-dependent density functional theory;
A COKOSNUT code for the control of the time-dependent Kohn-Sham model
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Kohn-Sham model; Schrödinger equation; Optimal control theory; Nonlinear conjugate gradient scheme; Operator splitting methods;
Calculated structural and electronic interactions of the nano dye molecule Ru(4, 4â²Â - COOH - 2, 2â²Â - bpy)2(NCS)2(N3) with a iodide/triiodide redox shuttle
Keywords: نظریه کاربردی تابعی وابسته به زمان; Dye sensitized solar cell; N3 dye; IR and phonon spectrum; Time-dependent density functional theory; Liouville-Lanczos approach; Optical absorption spectrum; NEB method;
Resolution of isomeric new designer stimulants using gas chromatography - Vacuum ultraviolet spectroscopy and theoretical computations
Keywords: نظریه کاربردی تابعی وابسته به زمان; Gas phase absorption; Time-dependent density functional theory; Isomeric drugs; Fourier transform ion cyclotron resonance; Bath salts; VUV absorption spectroscopy;
Ferrocene chromophores continue to inspire. Fine-tuning and switching of the second-order nonlinear optical response
Keywords: نظریه کاربردی تابعی وابسته به زمان; A; acceptor; Az+; azulenylium; BINOL; 1,1â²-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
Excited state intramolecular proton transfer (ESIPT) of 6-amino-2-(2â²-hydroxyphenyl)benzoxazole in dichloromethane and methanol: A TD-DFT quantum chemical study
Keywords: نظریه کاربردی تابعی وابسته به زمان; Time-dependent density functional theory; Excited-state intramolecular proton transfer; Frontier molecular orbitals; Hydrogen bond; Potential energy curves;
First-principles simulations for excitation of currents in linear carbon chains under femtosecond laser pulse irradiation
Keywords: نظریه کاربردی تابعی وابسته به زمان; Femtosecond laser; Time-dependent density functional theory; Linear carbon chain; Excited current