Keywords: اصول اولیه; Iron mononitride; Phase transition; Electronic property; First-principles;
مقالات ISI اصول اولیه (ترجمه نشده)
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Keywords: اصول اولیه; First-principles; 2D materials; Electronic and optic properties;
Keywords: اصول اولیه; Tin oxide; First-principles; Point defects; Thermodynamic calculations;
Keywords: اصول اولیه; Solution softening; Transmutation products; Dislocation; First-principles; Tungsten alloys;
Keywords: اصول اولیه; Stacking fault energy (SFE); Computational thermodynamic approach; First-principles; Density-functional-theory (DFT); Ternary Cobalt-based alloys;
Keywords: اصول اولیه; Thermal conductivity; Graphene; Exchange-correlation (XC) functionals; First-principles;
Keywords: اصول اولیه; First-principles; Grain boundary; Helium solution energy; Tungsten;
Keywords: اصول اولیه; Fcc iron; First-principles; Nitrogen; Vacancy; Radiation swelling;
Keywords: اصول اولیه; Strain; Two-dimensional; Thermal transport; First-principles; Lone-pair electrons;
Keywords: اصول اولیه; Hexagonal metal; Twin; Shear; Shuffle; First-principles;
Keywords: اصول اولیه; First-principles; Phosphine oxide; Thermally activated delayed fluorescence; Numbers of donors;
Keywords: اصول اولیه; Titanium; Hydrogen; Stacking fault energy; First-principles;
Keywords: اصول اولیه; Li ion batteries; Anode; Silicon; Graphene; First-principles;
Keywords: اصول اولیه; Habitat fragmentation; Resource subdivision; Patch size; Species coexistence; Trade-off; First-principles;
Keywords: اصول اولیه; Hexagonal boron nitride; Lithium doping; Vacancy; First-principles;
Keywords: اصول اولیه; First-principles; Molecular electronics; Tour wire; Negative differential resistance;
Keywords: اصول اولیه; Li-decorated graphene; First-principles; Average binding energy; Hydrogen bonds; Van der Waals interactions;
Keywords: اصول اولیه; Friction; Diamond-like carbon; Vacuum; First-principles;
Keywords: اصول اولیه; Boron nitride; First-principles; Electronic structure; Raman spectra; Super-hard material;
Keywords: اصول اولیه; Graphene nanoribbon; First-principles; Half-metal; Thermal spin transport; Magnetoresistance;
Keywords: اصول اولیه; First-principles; Work of separation; Adhesive transfer; Adhesion-reducing element;
Keywords: اصول اولیه; DLC; CO2; Friction; First-principles;
Keywords: اصول اولیه; g-C3N4; Electronic properties; Band gap; First-principles;
Keywords: اصول اولیه; Li isotopes; Equilibrium isotope fractionation; First-principles; DFPT;
Keywords: اصول اولیه; High entropy alloy; Stacking fault energy; First-principles; Phase stability;
Keywords: اصول اولیه; Frenkel pair; Recombination; Tungsten; First-principles;
Keywords: اصول اولیه; Magnesium alloy; Twin boundary; Solute atom; First-principles; Crack propagation;
Keywords: اصول اولیه; First-principles; Ti/TiO2 interface; Magnetic properties; Segregation; Oxidation resistance;
Keywords: اصول اولیه; First-principles; Boltzmann transport theory; Thermoelectric properties; Nanoribbons; Topological insulators;
Keywords: اصول اولیه; Tungsten; Grain boundary; Point defects; First-principles;
Keywords: اصول اولیه; Organic radical; Spin filter; Negative differential resistance; Magnetoelectric coupling; First-principles;
Keywords: اصول اولیه; First-principles; Water-solid interface;
Keywords: اصول اولیه; Graphene; First-principles; Defects; Thermal properties; Optical spectra; Specific heat;
Keywords: اصول اولیه; Phagraphene nanoribbons; First-principles; Si-doped; Electronic and magnetic properties; Semiconductor;
Keywords: اصول اولیه; Glycine-water clusters; Electronic structure; Nuclear vibration; First-principles;
Keywords: اصول اولیه; Metal fluoride; First-principles; Surface property; Density functional calculation;
First-principles study of hydrogen behavior in vanadium-based binary alloy membranes for hydrogen separation
Keywords: اصول اولیه; Vanadium alloy; Hydrogen; Dissolution; Diffusion; First-principles;
Keywords: اصول اولیه; Path integral; Quantum dynamics; First-principles; Monte Carlo; Strong correlation; Hooke's atom;
Keywords: اصول اولیه; Silicene; Silicene nanoflake; Magnetism; Spintronics; Hydrogenation; DFT; First-principles;
Keywords: اصول اولیه; Zirconium nitride; Fission gas incorporation and migration; First-principles;
Keywords: اصول اولیه; Porphyrin; Carbon; Transition metals; Nanotubes; Half-metallicity; First-principles;
Keywords: اصول اولیه; Molecular electronics; Negative differential resistance; First-principles; Non-equilibrium Green's function; Density functional theory;
Keywords: اصول اولیه; First-principles; Transition metal doping; Graphene; Dilute semiconductor;
Theoretical insights on the electroluminescent mechanism of thermally activated delayed fluorescence emitters
Keywords: اصول اولیه; First-principles; Dynamics of excited states; Reverse intersystem crossing; Thermally activated delayed fluorescence;
Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions
Keywords: اصول اولیه; Iron; Hydrogen dissolution and diffusion; Temperature and H chemical potential; First-principles; Vibration spectrum calculations;
Keywords: اصول اولیه; Group-III nitride monolayer; Point defect; Composition; First-principles;
Keywords: اصول اولیه; Silicene nanoribbon; Hydrogen adatom; First-principles; Edge-adsorption;
Keywords: اصول اولیه; Multiscale mechanics; Combined-phase reaction; First-principles; Electrochemical phase transformation; Stress generation;
Keywords: اصول اولیه; First-principles; Doping; Graphene; Magnetic moments; Transition metals;
Keywords: اصول اولیه; Silicene nanoribbon; Electronic and magnetic property; First-principles; Edge-adsorption;