Keywords: تراکم دولت; Materials informatics; Density functional theory; Density of state; Ni-base alloys; Scanning transmission electron microscopy;
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Keywords: تراکم دولت; DFT; Nanosheet; Electronic properties; Optic properties; Density of state;
Keywords: تراکم دولت; De Haas–van Alphen effect; Shubnikov–de Haas effect; Graphene; Electrical conductivity; Thermal conductivity; Electric and magnetic fields; Crossed fields; Density of state; Fermi surface; D. Electronic transport; D. Heat conduction; D. Thermodynamic prop
Keywords: تراکم دولت; ORR; Catalysis; DFT; Density of state; Fuel cells;
Keywords: تراکم دولت; Organic semiconductor; Density of state; Diffusion coefficient; Mobility; Einstein relation
Keywords: تراکم دولت; Tungsten trioxide; Thin films; Density of state; DC conductivity; Temperature dependency
Keywords: تراکم دولت; Carbon nanotube; Thermal property; Density of state; Short-range order; Transport property; Phase separation
Keywords: تراکم دولت; Two-band ferromagnet; Density of state; Tunneling conductance spectrum
Keywords: تراکم دولت; First-principle DFT; Defective hexagonal boron nitrogen nanosheet; Iron nanoparticle; Density of state; d-Band center;
Keywords: تراکم دولت; Graphdiyne; Copper surface; Interface; Bonding strength; Charge transfer; Density of state;
First principles investigation of electronic and optical properties of AgAlO2
Keywords: تراکم دولت; Optical properties; Band gap; Density of state; Indirect band gap; Conductivity;
The optical properties of GaN (001)surface modified by intrinsic defects from density functional theory calculation
Keywords: تراکم دولت; GaN polar surface; Intrinsic defect; Density of state; Optical property;
Bandgap engineering of Gd0.8Ca0.2BaCo2O5+δ double perovskite for photocatalysis applications
Keywords: تراکم دولت; Double perovskite; Photocatalytic performance; DFT calculations; Density of state;
Phase transition and compressibility study of UOs2 under pressure
Keywords: تراکم دولت; Intermetallics; High pressure synthesis; Bulk modulus; X-ray diffraction; Ab-initio calculation; Charge density; Density of state;
Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation
Keywords: تراکم دولت; WB2; First-principles calculation; Band structure; Density of state; Optical property;
Enhanced photocatalytic performance of anatase TiO2 substitutionally co-doped with La and N
Keywords: تراکم دولت; Enhanced photocatalytic performance; Electronic properties; Optical properties; First-principles calculation; Density of state;
Effective parameters on physical properties of nanotube SiC (7,7)
Keywords: تراکم دولت; Density functional theory (DFT); SiC nanotube; Bundle; Semiconductor; Density of state; Point defect;
Constrained DFT+U approach for understanding the magnetic behaviour of ACr2O4 (AÂ =Â Zn, Mg, Cd and Hg) compounds
Keywords: تراکم دولت; Density functional theory; Constrained and unconstrained calculations; Exchange coupling constant; Curie-Weiss temperature; Density of state; Band structure;
A first-principles study of oxygen adsorption on Ir(111) surface
Keywords: تراکم دولت; 31.15.Ew; 68.43.Mn; 68.47.De; 73.20.At; First principles; Adsorption; Adsorption energy; Density of state; Orbital charge distribution;
First principles study of the open-framework compound [Me4N]2Mn[Sn4Se10]: Magnetic and half-metallic properties
Keywords: تراکم دولت; Half-metallic magnetism; Electronic structure; Density of state; Ab initio calculations
The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2 + 3] cycloaddition reactions with C20 fullerene
Keywords: تراکم دولت; Density of state; C20 fullerene; Adsorption; Secondary air pollutant; [2 + 3] cycloaddition
Selective detection of toxic cyanogen gas in the presence of O2, and H2O molecules using a AlN nanocluster
Keywords: تراکم دولت; Sensing of cyanogen; Pristine Al12N12; UV–vis spectrum; Density of state; DFT
Sensing of ozone (O3) molecule via pristine singe-walled aluminum nitride nanotube: A DFT study
Keywords: تراکم دولت; Ozone sensing; AlNNT; Density of state; DFT;
Magneto-conductive mechanisms in the La-site doped double-layered La1.4Ca1.6Mn2O7 manganites
Keywords: تراکم دولت; Double layered manganite; Hopping mechanisms; Density of state; Mean hopping energy; Mean hopping distance
The role of Co atoms in spin dependent electronic properties of graphite-like ZnO structures
Keywords: تراکم دولت; First principle; Density functional theory; Density of state; Doped ZnO
An investigation on the effect of electrodeposited nanostructured ZnO on the electron transfer process efficiency of TiO2 based DSSC
Keywords: تراکم دولت; Dye sensitized solar cell; TiO2/ZnO photoanode; Chronoamperometry; Electrochemical impedance spectroscopy; Charge recombination; Density of state;
Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid
Keywords: تراکم دولت; 5-iodosalicylic acid; DFT; Infrared and Raman spectra; UV and NMR spectra; HOMO–LUMO and MEP; Density of state
Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide
Keywords: تراکم دولت; Isonicotinic acid N-oxide; DFT; UV spectrum; Infrared and Raman spectra; HOMO–LUMO; Density of State
Emerging ground and excited state dipole moments and external electric field effect on electronic structure. A solvatochromism and theoretical study on 2-((phenylimino)methyl)phenol derivatives
Keywords: تراکم دولت; Schiff base; Dipole moment; Solvatochromic shift; Electric field; Density of state; LSER; DFT; LDA; GGA;
DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid
Keywords: تراکم دولت; 3-Fluorophenylboronic acid; FT-IR and FT-Raman spectra; NMR and UV spectra; Density of state; NLO
Investigation on the effects of native defects on electronic structure in MgB2 by first-principles calculation
Keywords: تراکم دولت; MgB2; Native defects; Formation energies; Density of state; First principles
First-principles investigation of mechanical, electronic and optical properties of Al3Sc intermetallic compound under pressure
Keywords: تراکم دولت; Intermetallic compounds; First-principles; Mechanical properties; Elastic constants; Density of state;
Adsorption and reaction mechanisms of SO2 on Rh(111) surface: A first-principle study
Keywords: تراکم دولت; Adsorption; Sulfur dioxide; Rh(111); Density functional theory; Density of state
Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
Keywords: تراکم دولت; 3-Bromophenylboronic acid; FT-IR and FT-Raman spectra; UV–Vis and NMR spectra; HOMO–LUMO; Density of state
Optical and vibrational properties of hydrogenated BN-sheet: First principles study
Keywords: تراکم دولت; BHNH; Raman shift; DFT; Phonon dispersion; Density of state;
Temperature dependence study of Pd-Cu supported bimetallic films by photoelectron spectroscopy and cyclic voltammetry
Keywords: تراکم دولت; Palladium-copper bimetallic films; Temperature dependence XPS; Density of state; Temperature dependence CV; Formic acid electrochemical oxidation;
A review of ultrafast laser materials micromachining
Keywords: تراکم دولت; SLM; spatial light modulator; CGH; computer generated hologram; TTM; two temperature model; DOS; density of state; MD; molecular dynamics; FCCS; face centred cubic structure; EAM; embedded atom method; QEOS; quotidian equation of state.; Ultrafast laser;
First principles calculation on structural and lattice dynamic of SnTiO3 and SnZrO3
Keywords: تراکم دولت; Paraelectric; Density of state; Lattice dynamic; Geometry optimization
DFT study of the dissociative adsorption of HF on an AlN nanotube
Keywords: تراکم دولت; DFT; AlNNT; Density of state; Functionalization; Ab initio
Density of states of a strongly correlated quantum dot coupled to Luttinger liquid leads
Keywords: تراکم دولت; Density of state; Kondo dot; Luttinger liquid
Half-metallic properties in rocksalt and zinc-blende M N (M=Na, K): A first-principles study
Keywords: تراکم دولت; Half-metallicity; Density of state; Electronic structure
Codoping effect of Li1.1V0.9O2 anodes for lithium-ion batteries with Mo and W (Li1.1V0.9â2xMoxWxO2): Based on electronic structure calculations using full-potential KKR-Green's function method
Keywords: تراکم دولت; Lithium vanadium oxide; Anode; Density of state; Lithium batteries;
AlN nanotube as a potential electronic sensor for nitrogen dioxide
Keywords: تراکم دولت; Ab initio; Aluminum nitride nanotubes; DFT; Adsorption; Density of state
The structural and electronic properties of monovalent sidewall functionalized double-walled carbon nanotubes
Keywords: تراکم دولت; Double-walled carbon nanotubes; Density functional theory; Band structure; Density of state; Charge distribution;
Electronic effect on oxidation of formic acid on supported Pd–Cu bimetallic surface
Keywords: تراکم دولت; Formic acid electrochemical-oxidation; XPS; Density of state; Layered bimetallic surface; Direct formic acid fuel cell
Magneto optical properties of β [110] and Ï [100] titanium nanowires
Keywords: تراکم دولت; Titanium nanowire; Band structure; Density of state; Magnetic moment; Dielectric function; Optical conductivity;
Localization effect of a current-path in amorphous In–Ga–Zn–O thin film transistors with a highly doped buried-layer
Keywords: تراکم دولت; Density of state; Buried channel structure; Zn-rich layer; Thin Film Transistor; Density of State; Ga-doped Zinc Oxide; Interface; Transmission Electron Microscopy
Electronic and magnetic properties of SmCrSb3 and GdCrSb3: A first principles study
Keywords: تراکم دولت; DFT; FP-LAPW; Density of state; Magnetic moments exchange splitting
First-principle investigations of CaO (1Â 0Â 0) surface and adsorption of H2O on CaO (1Â 0Â 0)
Keywords: تراکم دولت; DFT; Adsorption; Surface relaxation; Density of state;
Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study
Keywords: تراکم دولت; Half-metallicity; Density of state; First-principles calculation