Keywords: تابع کاربردی تابعی وابسته به زمان; Graphene; Nanoflake; Time dependent density functional theory;
مقالات ISI تابع کاربردی تابعی وابسته به زمان (ترجمه نشده)
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Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Ultrashort laser spectroscopy; Nitrogen molecule; Photoelectron spectra; Two photon absorption;
Keywords: تابع کاربردی تابعی وابسته به زمان; Electronic stopping power; First principles; Time dependent density functional theory; Radiation effects;
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Binary collisions; Electronic stopping power; Nickel;
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Graphene quantum dot; Optical absorption; Optical gas sensing;
Keywords: تابع کاربردی تابعی وابسته به زمان; Porphyrin fullerene dyad; Electronic structures; Excited states; Density functional theory; Time dependent density functional theory;
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Linear response eigenvalue problem; Preconditioned eigensolvers;
Discerning the antioxidant mechanism of rapanone: A naturally occurring benzoquinone with iron complexing and radical scavenging activities
Keywords: تابع کاربردی تابعی وابسته به زمان; 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: تابع کاربردی تابعی وابسته به زمان; Cyanocobalamin; Excited electronic states; Ultrafast spectroscopy; Time dependent density functional theory; Ligand-to-metal charge transfer
Keywords: تابع کاربردی تابعی وابسته به زمان; Intramolecular charge transfer; Protonation; Time dependent density functional theory; Polarisable continuum model; Hyperpolarizability;
Keywords: تابع کاربردی تابعی وابسته به زمان; Nitrogen molecule; Dissociation; Time dependent density functional theory; Optimal control theory; Pulse shaping;
Keywords: تابع کاربردی تابعی وابسته به زمان; Density functional theory; Time dependent density functional theory; Frontier molecular orbitals; Ionization potential; Reorganization energy
Excited states study reveals the twisted geometry induced large stokes shift in DCM fluorescent dye
Keywords: تابع کاربردی تابعی وابسته به زمان; DCM; Stokes shift; Time dependent density functional theory; TD-DFT calculation; Vibronic spectra; Fluorescent dye; Intramolecular charge-transfer (ICT); Push-pull dye;
Spectral and energetic transformation of femtosecond light impulses in the Eu3+ complex with dehydroacetic acid
Keywords: تابع کاربردی تابعی وابسته به زمان; Eu3+ complex; Gd3+ derivative; Dehydroacetic acid, synthesis, FT-IR and FT-Raman, density functional theory; Time dependent density functional theory; Electronic absorption and emission spectra; Femtosecond laser excitation;
Copper(II)-sulfonamide Schiff base complexes: Structure, biological activity and theoretical interpretation
Keywords: تابع کاربردی تابعی وابسته به زمان; 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
Over the LEC rainbow: Colour and stability tuning of cyclometallated iridium(III) complexes in light-emitting electrochemical cells
Keywords: تابع کاربردی تابعی وابسته به زمان; Ir-iTMC; iridium ionic transition metal complex; C^N; cyclometallating ligand; N^N; chelating N,Nâ²-donor ligand; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; DFT; density functional theory; TD-DFT; time dependent
Effects of hydrogen bonding with H2O on the resonance Raman spectra of uracil and thymine
Keywords: تابع کاربردی تابعی وابسته به زمان; Uracil; Thymine; Excited electronic state; Gradient of excited state; Time dependent density functional theory;
The SERS effect in coordination chemistry
Keywords: تابع کاربردی تابعی وابسته به زمان; 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; 4,4â²-dicarboxybipyridine; DDA; di
Efficiency improvement of new Tetrathienoacene-based dyes by enhancing donor, acceptor and bridge units, a theoretical study
Keywords: تابع کاربردی تابعی وابسته به زمان; Polyacene dyes; Time dependent density functional theory; Dye sensitized solar cell; UV–Vis absorption spectra; Light harvesting efficiency
Density functional theory investigations of radical scavenging activity of 3â²-Methyl-quercetin
Keywords: تابع کاربردی تابعی وابسته به زمان; Charge transfer; Density functional theory; Time dependent density functional theory; Bond dissociation enthalpy; Adiabatic ionization potential;
Measurement artifacts identified in the UV–vis spectroscopic study of adduct formation within the context of molecular imprinting of naproxen
Keywords: تابع کاربردی تابعی وابسته به زمان; Molecular imprinting; UV spectroscopy; Molecular dynamics; Time dependent density functional theory; Measurement artifacts
Ge-Si and Si-Ge core-shell nanocrystals: Theoretical study
Keywords: تابع کاربردی تابعی وابسته به زمان; Core-shell; Nanocrystals; Time Dependent Density Functional Theory;
Azo-substituted Schiff base complex of Pt(II): Synthesis, characterization, DFT and TD-DFT study
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Electronic absorption spectra; Schiff base complexes of Pt(II)
Bond overlap population analysis on through-space electron transfer in [3n]cyclophanes (n = 2 - 5)
Keywords: تابع کاربردی تابعی وابسته به زمان; Cyclophane; Through space electron transfer; Time dependent density functional theory; Bond overlap population;
Acetylacetone anchoring group for NiO-based dye-sensitized solar cell
Keywords: تابع کاربردی تابعی وابسته به زمان; Photovoltaic; p-Type semiconductor; Photoinduced hole injection; Photoelectrochemistry; Surface coating; Time dependent density functional theory
The enhanced efficiency to 3.6% based on organic dye as donor and Si/TiO2 acceptor bulk hetero-junction solar cells
Keywords: تابع کاربردی تابعی وابسته به زمان; Organic–inorganic hybrid solar cells; Electronic properties; Fabrication; Efficiency; Density functional theory; Time dependent density functional theory
Evidence of lactim-lactam photo-tautomerization through four-member intramolecular hydrogen bonded network in 5-(4-fluorophenyl)-2-hydroxy-nicotinonitrile
Keywords: تابع کاربردی تابعی وابسته به زمان; 5-(4-Fluorophenyl)-2-hydroxy-nicotinonitrile; Lactimâlactam isomerisation; Fluorescence spectroscopy; Density functional theory; Time dependent density functional theory;
γ-Ray radiolysis and theoretical study on radical ions of star-shaped oligofluorenes having a truxene or isotruxene as a core
Keywords: تابع کاربردی تابعی وابسته به زمان; Two dimensional oligomers; Radiation chemistry; Time dependent density functional theory; Oligofluorene;
Modeling of multifunctional donor-bridge-acceptor 4,6-di(thiophen-2-yl)pyrimidine derivatives: A first principles study
Keywords: تابع کاربردی تابعی وابسته به زمان; Density functional theory; Time dependent density functional theory; Electronic properties; Reorganization energy; Charge transfer;
Electronic structure and absorption spectra of 6-picoline Schiff base: A DFT and XRD based approach
Keywords: تابع کاربردی تابعی وابسته به زمان; Characterization; Density functional theory; Time dependent density functional theory; Frontier molecular orbitals; Solvent effect; Charge transport
Theoretical study of the structure, bonding and electronic spectrum of the tetrameric copper (I) amide complex [CuN(SiMe3)2]4
Keywords: تابع کاربردی تابعی وابسته به زمان; Copper (I) complexes; Density functional theory; Time dependent density functional theory; Phosphorescence; Jahn-Teller distortion; DRJMEIVEPOESDY-UHFFFAOYSA-N; ZGEPQZWNXIOINJ-UHFFFAOYSA-N;
Coordination of Bi3+ to metal-free metallothionein: Spectroscopy and density functional calculation of structure, coordination, and electronic excitations
Keywords: تابع کاربردی تابعی وابسته به زمان; Bi3+; Metal-free metallothionein; Coordination; Density functional theory; Time dependent density functional theory;
Theoretical investigation of nitrogen-linked poly(2,7-carbazole)s as hole-transport materials for organic light emitting diodes
Keywords: تابع کاربردی تابعی وابسته به زمان; Carbazole; OLEDs; Time dependent density functional theory;
Accurate singlet and triplet excitation energies using the Localized Hartree-Fock Kohn-Sham potential
Keywords: تابع کاربردی تابعی وابسته به زمان; Localized Hartree-Fock method; Time Dependent Density Functional Theory; Optimized effective potential; Exact exchange; Triplet excited state;
The formulation of a self-consistent constricted variational density functional theory for the description of excited states
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Constricted variational density functional theory; Charge transfer transitions;
Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Metal complexes; Excitation spectra; Circular dichroism;
An efficient method for quantum transport simulations in the time domain
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Quantum transport; Molecular electronics; DFTB;
Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT
Keywords: تابع کاربردی تابعی وابسته به زمان; Time dependent density functional theory; Excited state potential energy surfaces; Subspace diagonalization; Adsorbate excitations;
Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6
Keywords: تابع کاربردی تابعی وابسته به زمان; Time Dependent Density Functional Theory; Photoionization; Autoionization; Transition metal compounds; B-spline;
The electronic absorption study of imide anion radicals in terms of time dependent density functional theory
Keywords: تابع کاربردی تابعی وابسته به زمان; Imide anion radicals; Time dependent density functional theory; Electronic structure
Theoretical study of the electronic spectra of azobenzene dyes
Keywords: تابع کاربردی تابعی وابسته به زمان; Azobenzene; Absorption maximum; Electron transition; Time dependent density functional theory; Multivariable linear regression;
Theoretical methods that help understanding the structure and reactivity of gas phase ions
Keywords: تابع کاربردی تابعی وابسته به زمان; Ab initio molecular orbital electronic structure theory; Density functional theory; Time dependent density functional theory; Quantum Monte Carlo theory; Surface hopping; Two-state reactivity;