Keywords: اصول اولیه; Graphene growth; Substrate defects; Carbon cluster; First-principles
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Keywords: اصول اولیه; First-principles; Non-equilibrium Green’s-function; Density-functional theory; Carbon nanotube; Molecular diode
Keywords: اصول اولیه; Anatase titanium dioxide; First-principles; Codoping; Electronic structure; Optical absorption;
Keywords: اصول اولیه; Doping; First-principles; ZnO; Electric structure
Keywords: اصول اولیه; Nickel; Sulfur; First-principles; Diffusion; Stress effect;
Keywords: اصول اولیه; First-principles; Adsorption; Defective graphene; Sn; Semiconductor;
Keywords: اصول اولیه; First-principles; Phase stability; Ternary carbides; Harmonic approximation; Quasiharmonic approximation; Density functional theory;
Keywords: اصول اولیه; First-principles; Magneto-elastic effects; Phonon dispersion; quasi-Harmonic approximation; Cobalt
Keywords: اصول اولیه; First-principles; Carbon nanotube; Gas atom; Chemisorption; Fuel cell
Keywords: اصول اولیه; stress aging; solubility limit; interface energy; first-principles;
Keywords: اصول اولیه; First-principles; Hydrogenated germanene; Chlorine; Hydroxyl; Substitute; Electronic property;
Keywords: اصول اولیه; First-principles; Elasticity; Phase transition; HSE06
Keywords: اصول اولیه; First-principles; Zr–Al compounds; Phase stability; Elastic properties; Electronic structures
Keywords: اصول اولیه; Enstatite; Elastic constants; Phase transition; Compressibility; Softening; First-principles
Keywords: اصول اولیه; Elastic properties; Vacancy; Hydroxyapatite; First-principles;
Keywords: اصول اولیه; PCBM; Oxygen; Water; Charge traps; Degradation; First-principles;
Keywords: اصول اولیه; Vanadium; Titanium; Mechanical properties; First-principles;
Keywords: اصول اولیه; Excited-state; First-principles; TDDFT; Hydrogen bond
Keywords: اصول اولیه; first-principles; electronic structure; optical properties; orthorhombic SrHfO3 material
Keywords: اصول اولیه; AuPd(1 0 0); Ensembles; ORR; First-principles
From LaAlO3/SrTiO3 to LaAlO3/KNbO3: Improving the transport properties of two-dimensional electronic gas in created +1/+1 interfaces
Keywords: اصول اولیه; Two-dimensional electron gas; First-principles; KNbO3; Heterostructure; Ferroelectric polarization;
Elements (Si, Sn, and Mg) doped α-Ga2O3: First-principles investigations and predictions
Keywords: اصول اولیه; First-principles; α-Ga2O3; Doping; Transition levels; Electronic properties;
Prediction of novel ground state and high pressure phases for W2N3: First-principles
Keywords: اصول اولیه; Particle swarm optimization; First-principles; Enthalpy-pressure relationship; Dynamical stability; Elastic properties;
Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study
Keywords: اصول اولیه; Electrochemistry; Ba-Bi system; CALPHAD; First-principles; Thermodynamics; X-ray diffraction;
First-principles investigation of the martensitic transition and magnetic properties in Heusler alloys Mg2YZ (Yâ¯=â¯Sc, Ti, V, Zâ¯=â¯Al, Ga, In)
Keywords: اصول اولیه; Heusler compound; Martensitic transition; First-principles; Magnesium alloy; Ferromagnetism;
Atomic structure and electronic properties of Ag(111)/TiC(111) interface: Insights from first-principles simulations
Keywords: اصول اولیه; First-principles; Ag/TiC interface; Atomic structure; Electronic properties;
Edge-doping effects on the electronic and magnetic properties of zigzag germanium selenide nanoribbon
Keywords: اصول اولیه; First-principles; Doping effect; GeSe nanoribbon;
Adsorption of the NH3, NO, NO2, CO2, and CO gas molecules on blue phosphorene: A first-principles study
Keywords: اصول اولیه; Blue phosphorene; Gas sensor; First-principles; NEGF;
N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
Keywords: اصول اولیه; Graphdiyne; First-principles; Li-ion batteries; 2D material;
On the atomic structure of γⳠphase in Mg-Zn-Gd alloy
Keywords: اصول اولیه; Magnesium alloy; γⳠPhase; Crystal structure; HAADF-STEM; First-principles;
Symmetrical metallic and magnetic edge states of nanoribbon from semiconductive monolayer PtS2
Keywords: اصول اولیه; First-principles; 2D materials; Nanoribbons; Metallic nanowire;
Study on the planar segregation of solute atoms in Mg-Al-Gd alloy
Keywords: اصول اولیه; Magnesium alloy; Segregation; HAADF-STEM; 3DAP; First-principles;
Magnetic and electronic properties of zigzag boron nitride nanoribbons with nonmetallic atom terminations from first-principles
Keywords: اصول اولیه; Boron nitride nanoribbon; Electronic structures; Non-metallic atom termination; Half-metallic; First-principles;
First-principles investigation of the monoclinic NaMnO2 cathode material for rechargeable Na-ion batteries
Keywords: اصول اولیه; First-principles; SIBs; Capacity; Monolayered; NaMnO2;
First-principles studies of K1âxMxMgH3 (MÂ =Â Li, Na, Rb, or Cs) perovskite hydrides for hydrogen storage
Keywords: اصول اولیه; First-principles; Hydrogen storage; Perovskite hydride;
Spin-polarized transport properties of a pyridinium-based molecular spintronics device
Keywords: اصول اولیه; First-principles; Molecular spintronics; Magnetoresistance; Negative differential resistance; Spin current polarization;
Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study
Keywords: اصول اولیه; Rare earth; Diffusion coefficients; First-principles; fcc Fe;
First-principles study on ferromagnetism in double perovskite Sr2AlTaO6 doped with Cu or Zn at B sites
Keywords: اصول اولیه; Double perovskite; First-principles; Nonmagnetic dopants; Ferromagnetism;
First principles study on band structure and optical properties of N-doped CuAlO2
Keywords: اصول اولیه; N-doped CuAlO2; First-principles; Electronic structures; Optical properties;
Strain effect on the electronic properties of Ce-doped SnS2 monolayer
Keywords: اصول اولیه; First-principles; Ce-doped SnS2 monolayer; Effect of strain; Electronic property;
Strain tuned magnetocrystalline anisotropy in ferromagnetic H-FeCl2 monolayer
Keywords: اصول اولیه; H-FeCl2 monolayer; Perpendicular magnetocrystalline anisotropy; Strain; First-principles;
Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study
Keywords: اصول اولیه; AlGaN surface; First-principles; Adsorption site and energy; Electronic structure;
Band-Gap tuning of graphene by dual AuCl3-Acceptor and N-Donor doping: A first principle study
Keywords: اصول اولیه; Graphene; Band-Gap tuning; N-AuCl3 dual doping; First-principles;
Electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC: A first-principles study
Keywords: اصول اولیه; Dilute magnetic semiconductor; Electronic structure; Magnetic property; 4H-SiC; First-principles;
V-doping in a potential nonlinear optical material Sr2Nb2O7 for increasing the SHG response: A first-principles study
Keywords: اصول اولیه; Perovskite; Nonlinear optical material; First-principles;
The effects of Ti and Cr on binding and diffusion of Al in V alloys: A first-principles study
Keywords: اصول اولیه; Solute-vacancy binding; Al diffusion; V alloys; First-principles;
Ab initio study of ferroelectric BiAlO3 (0â¯0â¯0â¯1) polar surfaces
Keywords: اصول اولیه; BiAlO3; (0â¯0â¯0â¯1) polar surfaces; Atomic relaxation; Electronic structure; First-principles;
Electronic and magnetic properties of structural defects in pristine ZrSe2 monolayer
Keywords: اصول اولیه; Vacancy defects; Electronic and magnetic properties; ZrSe2; First-principles;
First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure
Keywords: اصول اولیه; First-principles; Phase transition; Elastic constants; Thermodynamic properties;
First-principles study of hydrogen segregation at the MgZn2 precipitate in Al-Mg-Zn alloys
Keywords: اصول اولیه; MgZn2 precipitate; Hydrogen trap; First-principles; Al alloys;