Keywords: اولین محاسبه اصول; Lattice thermal conductivity; Phonon spectrum; First-principles calculation; ShengBTE;
مقالات ISI اولین محاسبه اصول (ترجمه نشده)
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Keywords: اولین محاسبه اصول; Adsorption energy; Composite transition metal carbides; First-principles calculation; Iron;
Keywords: اولین محاسبه اصول; Magnesium chloride complex; Chromium chloride; Heterogeneous catalysis; Galvanic couple; First-principles calculation;
Keywords: اولین محاسبه اصول; g-GaN; Adsorption; Spintronics; Half-metal; Room-temperature ferromagnetism; First-principles calculation;
Keywords: اولین محاسبه اصول; Palladium-nickel hollow nanospheres; Hydrolytic dehydrogenation; Ammonia borane; Synergistic mechanism; First-principles calculation;
Keywords: اولین محاسبه اصول; Copper; Passive film breakdown; Size matching; First-principles calculation; Halide;
Keywords: اولین محاسبه اصول; Phosphorene nanoribbons; Field effect transistors(FET); First-principles calculation; Selective edge-adsorption; Transport properties;
Keywords: اولین محاسبه اصول; Aluminene; Superconductivity; First-principles calculation;
Keywords: اولین محاسبه اصول; Lithium-ion battery; First-principles calculation; Kinetic Monte Carlo simulation; Graphite; Anisotropic strain effect; Diffusion;
Keywords: اولین محاسبه اصول; Penta-graphene; Pentagon structures; Thermal conductivity; Two-dimensional materials; First-principles calculation; Boltzmann transport equation;
Keywords: اولین محاسبه اصول; Chromate adsorption; Pyrrolic nitrogen; Jones oxidation; Polarization screening; First-principles calculation;
Keywords: اولین محاسبه اصول; Lattice distortion; High-entropy alloy; First-principles calculation; In-situ neutron diffraction;
Keywords: اولین محاسبه اصول; Shape memory alloy; Martensitic transformation; Iron-palladium; First-principles calculation;
Keywords: اولین محاسبه اصول; Thorium; Point defect; Self-diffusion; First-principles calculation;
Keywords: اولین محاسبه اصول; SnO2; Ag doping; Surface plasmon; Photoluminescence; First-principles calculation;
Keywords: اولین محاسبه اصول; Ionization; Diffusion; Metal/insulator interface; Electric field; First-principles calculation; Metal-induced gap states;
Keywords: اولین محاسبه اصول; First-principles calculation; AsN monolayer; Electronic structure;
Keywords: اولین محاسبه اصول; First-principles calculation; Metal/ceramic interface; Adhesion energy; Atomic structure; Electronic properties;
Keywords: اولین محاسبه اصول; Zinc oxide; Rietveld refinement; First-principles calculation; Density functional theory;
Keywords: اولین محاسبه اصول; Porous silicon; Surface passivation; First-principles calculation; Porosity; Orientation;
Spin transport properties in silicene-based heterojunctions with different edge hydrogenation
Keywords: اولین محاسبه اصول; First-principles calculation; Silicene nanoribbons; Edge hydrogenated; Negative differential resistance; Spin filtering behavior; Rectifier effect;
Keywords: اولین محاسبه اصول; First-principles calculation; Atomic configuration; Si thin film; Formation energy; C and Sn doping;
Keywords: اولین محاسبه اصول; First-principles calculation; Kohn-Sham equation; Plane wave; FFT; Load balancing;
Keywords: اولین محاسبه اصول; Molecular dynamics simulation; Sodium silicate glasses; First-principles calculation; Material design;
Keywords: اولین محاسبه اصول; High-Cr Cast Iron; slurry erosion; AFM; first-principles calculation;
Keywords: اولین محاسبه اصول; Metals and alloys; Simulation and modelling; Mechanical properties; First-principles calculation; Stacking fault energy;
Keywords: اولین محاسبه اصول; Alkali metal tellurides; First-principles calculation; Elastic constants; Phonon dispersions; Dielectric properties;
Keywords: اولین محاسبه اصول; Dislocation theory; Screw dislocation; Iron alloys; First-principles calculation;
Keywords: اولین محاسبه اصول; First-principles calculation; Electron-phonon coupling; Superconductivity;
Keywords: اولین محاسبه اصول; Silver nanotube; Adsorption; Defect; Electronic property; First-principles calculation;
Keywords: اولین محاسبه اصول; Magnesium alloy; Grain boundary sliding; Solute atom; First-principles calculation; Grain boundary energy; Damping property;
Keywords: اولین محاسبه اصول; Molecule adsorption and dissociation; Waved graphenes; Catalysis; First-principles calculation;
Keywords: اولین محاسبه اصول; Inorganic compound; Electronic property; Elastic property; Acoustic property; First-principles calculation;
Keywords: اولین محاسبه اصول; Ceria; Adsorption; Platinum; First-principles calculation;
Keywords: اولین محاسبه اصول; Maraging stainless steels; Spinodal decomposition; First-principles calculation; Three- dimensional atom probe
Keywords: اولین محاسبه اصول; Redox flow battery; Computational screening; First-principles calculation; Redox active material; Organic molecule; Solvent effect
Keywords: اولین محاسبه اصول; Transition metals; Amorphous carbon; Bonding; Residual stress; First-principles calculation
Keywords: اولین محاسبه اصول; Alumina-rich spinel; First-principles calculation; Composition-dependence; Optical properties; Mechanical properties
Keywords: اولین محاسبه اصول; First-principles calculation; Three-dimensional atom-prove tomography; Dislocation-free deformation mechanism; Ti alloys;
Keywords: اولین محاسبه اصول; Retained austenite; Martensite; Work hardening; First-principles calculation;
Keywords: اولین محاسبه اصول; Magnetic moment; Phosphorene; First-principles calculation; Biaxial strain; Dangling bond
Keywords: اولین محاسبه اصول; Nitric oxide reduction; Adsorption; Carbon; Calcium; First-principles calculation
Keywords: اولین محاسبه اصول; First-principles calculation; Electronic structure; Berry phase; Spin-orbit coupling; Topological insulators;
Keywords: اولین محاسبه اصول; Lithium ion batteries; Anodes; Layered metal sulfide; Graphene; Interface lithium storage; First-principles calculation;
Keywords: اولین محاسبه اصول; Arsenic removal; Nitrogen doping; Micro-pores; Chlorination; First-principles calculation;
Keywords: اولین محاسبه اصول; Magnesium alloy; Strengthening compounds; First-principles calculation; Mechanical properties; Thermodynamic properties;
Keywords: اولین محاسبه اصول; First-principles calculation; Density functional theory; Near-UV phosphors; Eu2+ activation; Debye temperature; Quantum efficiency;
Keywords: اولین محاسبه اصول; Vanadium alloys; Solute size; Solubility; Stacking fault energy; First-principles calculation;
Keywords: اولین محاسبه اصول; Zinc ferrite; Inverse structure; Electron energy-loss spectroscopy; First-principles calculation
Keywords: اولین محاسبه اصول; SnO2 nanobelt; Ultraviolet photodiode; First-principles calculation; Photoluminescence;