Keywords: DFT وابسته به زمان; AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
مقالات ISI DFT وابسته به زمان (ترجمه نشده)
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Keywords: DFT وابسته به زمان; Cholesterol; Ergosterol; Lipid bilayer; Fluorescence probe; Time-dependent DFT; Molecular dynamics simulation;
Heteroleptic diimine-diphosphine Cu(I) complexes as an alternative towards noble-metal based photosensitizers: Design strategies, photophysical properties and perspective applications
Keywords: DFT وابسته به زمان; 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
Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling
Keywords: DFT وابسته به زمان; Photorheology; MD simulations; Time-dependent DFT; Rotational barriers; Micelle transition;
The influence of the structural variations of the fused electron rich-electron deficient unit in the Ï-spacer of A-D-Ï-D-A organic dyes on the efficiency of dye-sensitized solar cells: A computational study
Keywords: DFT وابسته به زمان; Dye-sensitized solar cells; The fused D-A unit; Ï-spacer; Molecular design; Density functional theory; Time-dependent DFT;
Supramolecular zippers elicit interbilayer adhesion of membranes producing cell death
Keywords: DFT وابسته به زمان; Fibroblasts; Mitochondria; Giant vesicles; H-aggregate; NAO; 2P-FLIM; two-photon fluorescence-lifetime imaging microscopy; AO; acridine orange; ATP; adenosine triphosphate; CL; cardiolipin; DFT; density functional theory; DMEM; Dulbecco Modified Eagle Med
Quantum chemistry investigation on the photophysical properties of phosphorescent iridium(III) complexes with modified cyclometalating ligands
Keywords: DFT وابسته به زمان; Photophysical properties; Cyclometalated iridium(III) complexes; Density functional theory (DFT); Time-dependent DFT; Emission
The nature of bathochromic shift in the solvated chloranilic acid: A quantum chemical approach
Keywords: DFT وابسته به زمان; Chloranilic acid; Solvatochromism; Charge-transfer complex; Electronic spectra; Time-dependent DFT;
Theoretical studies of electronic and optical properties of the triphenylamine-based organic dyes with diketopyrrolopyrrole chromophore
Keywords: DFT وابسته به زمان; Dye-sensitized solar cell; Density functional theory (DFT); Time-dependent DFT; Diketopyrrolopyrrole; D-Ï-A organic dyes; Conjugation order;
Experimental and theoretical study of the cation binding properties of macrocyclic dehydrodibenzopyrido[15]annulenes
Keywords: DFT وابسته به زمان; Dehydroannulenes; Dehydrodibenzopyrido[15]annulenes; Time-dependent DFT; Polarizable continuum model; Metal cation binding; Protonation
Role of structural order at the P3HT/C60 heterojunction interface
Keywords: DFT وابسته به زمان; Organic photovoltaic cell; Bulk heterojunction; Thiophene; Fullerene; Density functional theory; Time-dependent DFT
Short-time DFT computation by a modified radix-4 decimation-in-frequency algorithm
Keywords: DFT وابسته به زمان; Short-time DFT; Moving-window DFT; Time-dependent DFT; Running DFT; Fixed-time-origin STDFT; Decimation-in-frequency
Electronic spectra and (hyper)polarizabilities of ketocyanine dye complexes with metal ions
Keywords: DFT وابسته به زمان; Ketocyanine; Absorption spectra; Time-dependent DFT; Nonlinear optical responses; Hyperpolarizability
Efficient computation of the short-time DFT based on a modified radix-2 decimation-in-frequency algorithm
Keywords: DFT وابسته به زمان; Short-time DFT; Moving-window DFT; Time-dependent DFT; Running DFT; Fixed-time-origin STDFT; Decimation-in-frequency;
Suzuki-Miyaura cross-coupling reaction on copper-trans-A2B corroles with excellent functional group tolerance
Keywords: DFT وابسته به زمان; Corrole; Copper; Suzuki-Miyaura coupling reaction; Pd-catalysts; Boronic acids/esters; Density functional theory (DFT); Time-dependent DFT;
DFT and TDDFT study of carbon trioxide
Keywords: DFT وابسته به زمان; Carbon trioxide; Ground state; Excited state; Density functional theory; Time-dependent DFT;
The design, synthesis and characterization of a novel acceptor for real time polymerase chain reaction using both computational and experimental approaches
Keywords: DFT وابسته به زمان; Indocyanine; DFT; Time-dependent DFT; Fluorescence quenching; PCR pair; Nitro-indocyanine
Exciting flavins: Absorption spectra and spin–orbit coupling in light–oxygen–voltage (LOV) domains
Keywords: DFT وابسته به زمان; Isoalloxazin; Time-dependent DFT; LOV domains; Photo-cycle; Spin–orbit coupling
Two proton-one electron coupled transfer in iron and manganese superoxide dismutases: A density functional study
Keywords: DFT وابسته به زمان; Superoxide dismutases; Proton-electron coupled transfer; Charge transfer; Enzyme catalysis; Oxidoreductases; Density functional calculations; Time-dependent DFT; Manganese; Iron;
Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines
Keywords: DFT وابسته به زمان; 71.15.Mb; 79.60.Fr; Shake-up; Phthalocyanine; Time-dependent DFT;
Growth dynamics of hydrogenated silicon nanoparticles under realistic conditions of a plasma reactor
Keywords: DFT وابسته به زمان; 81.10.Bk; 61.46+w; 81.05.Zx; 81.07.Bc; 52.27.LwSilicon; Hydrogen; Plasma; PECVD; Fluid dynamics model; Time-dependent DFT; Semiempirical molecular dynamics simulations; Cluster growth dynamics; Crystallization; Absorption spectrum; Nanostructures; Polymor
Density functional calculation of K-shell spectra of small molecules
Keywords: DFT وابسته به زمان; Inner-shell excitation spectra; Core-electron binding energies; DFT; Time-dependent DFT; Rydberg levels; Diffuse STO functions; Relative intensities;