Keywords: اولین محاسبه اصول; Blue phosphorus; Electronic structure; First-principles calculation; Strain;
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Keywords: اولین محاسبه اصول; Spin filtering; Graphene; Carbon chain; First-principles calculation
Keywords: اولین محاسبه اصول; Spintronics; Graphene nanoribbons; Coupling site control; First-principles calculation;
Keywords: اولین محاسبه اصول; Nuclear graphite; Irradiation; Oxidation; First-principles calculation;
Keywords: اولین محاسبه اصول; First-principles calculation; Helium; Interaction; Transition metals
Keywords: اولین محاسبه اصول; First-principles calculation; Special quasirandom structures; Zirconium; Hydrogen; Relative stability;
Keywords: اولین محاسبه اصول; Magnesium alloys; First-principles calculation; Dislocations;
Keywords: اولین محاسبه اصول; Barium titanate; Defects; Doping; Water splitting; First-principles calculation;
Keywords: اولین محاسبه اصول; Electronic transport; Landauer-Büttiker formalism; First-principles calculation; Density-functional theory (DFT); Linear-scaling DFT; Wannier functions; Carbon nanotubes; Molecular devices;
Keywords: اولین محاسبه اصول; First-principles calculation; Multiferroic; Magnetoelectric; Ferroelectricity; Magnetism;
Keywords: اولین محاسبه اصول; Bulk metallic glass; Melt spinning; X-ray diffraction; First-principles calculation; Genetic algorithm
Keywords: اولین محاسبه اصول; Silicene; Half-metallicity; Quantum transport; First-principles calculation
Keywords: اولین محاسبه اصول; Graphene/metal planar junction; First-principles calculation; Transmission minimum; Work function difference; Electrostatic potential
Keywords: اولین محاسبه اصول; FCC structure metals; Twin crystal; Elastic properties; First-principles calculation;
Keywords: اولین محاسبه اصول; Heavy isoelectronic doping; Electronic DOS; Thermoelectric property; Semiconductor; First-principles calculation;
Keywords: اولین محاسبه اصول; Silica layered structure; Phonon spectrum; Electron transfer; Nanotube; First-principles calculation;
Keywords: اولین محاسبه اصول; Germanene; Alkali metal; Adsorption; Electronic structures; First-principles calculation;
Keywords: اولین محاسبه اصول; First-principles calculation; Graphene nanoribbons; Negative differential resistance; Spin filtering behavior;
Keywords: اولین محاسبه اصول; Carbides; First-principles calculation; Elastic properties; Anisotropy; Electronic properties;
Keywords: اولین محاسبه اصول; First-principles calculation; Hydroxyapatite; Defect formation energy; Carbonate ion; Thermodynamic stability;
Keywords: اولین محاسبه اصول; Foreign impurity atoms; Diffusion properties; First-principles calculation; Surface; Vanadium
Keywords: اولین محاسبه اصول; Niobium dihydride; Phase stability; Mechanical properties; First-principles calculation;
Keywords: اولین محاسبه اصول; Carbon nanoclusters; Graphene; Nucleation and growth; First-principles calculation; Stability;
Keywords: اولین محاسبه اصول; Hydrogen embrittlement; Interatomic potential; Molecular dynamics; First-principles calculation; Lattice defect;
Keywords: اولین محاسبه اصول; First-principles calculation; Vanadium sulfide nanoribbon; Magnetism;
Keywords: اولین محاسبه اصول; Stainless steel; Surface energy; First-principles calculation; FeCrNi; Austenitic; Alloy surface;
Keywords: اولین محاسبه اصول; First-principles calculation; Carbon nanotube; Optical properties; Dielectric function;
Keywords: اولین محاسبه اصول; Spin filtering effect; Graphene nanoribbons; Heterostructure; First-principles calculation;
Keywords: اولین محاسبه اصول; High-entropy alloy; Magnetic transition; Monte-Carlo simulation; First-principles calculation
Keywords: اولین محاسبه اصول; First-principles calculation; Structural phase transition; TiNi-based alloys; Strain glass transition
Keywords: اولین محاسبه اصول; Hydrogenated graphdiyne; First-principles calculation;
Keywords: اولین محاسبه اصول; Nanocrystalline Li2C2; Cathode material; First-principles calculation; Thermodynamic property; Electronic structure
Interfacial stability of θâ²/Al in Al-Cu alloys
Keywords: اولین محاسبه اصول; First-principles calculation; Aluminum alloys; Al-Cu; θⲠprecipitate; Interfacial energy;
Piezoelectricity and dipolar polarization of group V-IV-III-VI sheets: A first-principles study
Keywords: اولین محاسبه اصول; Piezoelectricity; Two-dimensional materials; Out-of-plane dipolar polarization; First-principles calculation;
First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations
Keywords: اولین محاسبه اصول; First-order interfacial transformation; Grain boundary phase diagram; Semi-grand canonical ensemble; Hybrid Monte Carlo and molecular dynamics simulation; First-principles calculation;
First-principles study of spin-wave dispersion in Sm(Fe1âxCox)12
Keywords: اولین محاسبه اصول; Hard-magnet compounds; First-principles calculation; ThMn12 structure; Sm(Fe,Co)12; Spin-wave;
NaCa4V5O17 with isolated V2O7 dimer and V3O10 trimer exhibiting a large birefringence
Keywords: اولین محاسبه اصول; Vanadate; Birefringence; First-principles calculation;
Rational design of graphitic-inorganic Bi-layer artificial SEI for stable lithium metal anode
Keywords: اولین محاسبه اصول; Lithium metal anode; Artificial SEI; Graphitic layer; Inorganic components; First-principles calculation;
Effect of electron doping on the magnetic properties and electronic structures of Ba2MnMoO6
Keywords: اولین محاسبه اصول; Electron doping; First-principles calculation; Perovskites; Magnetic property; Electronic structure;
Experimental and theoretical investigation on tunable optical property of nanocrystalline Ca-doped CeB6
Keywords: اولین محاسبه اصول; Rare-earth hexaboride; Optical absorption; First-principles calculation;
Thickness effect on magnetocrystalline anisotropy of MnPt(0â¯0â¯1) film
Keywords: اولین محاسبه اصول; Magnetocrystalline anisotropy; MnPt; Thin film; First-principles calculation; Interface;
First principles calculation of boron diffusion in fcc-Fe
Keywords: اولین محاسبه اصول; Boron; Diffusion coefficient; fcc-Fe; First-principles calculation;
Electronic and mechanical property of high electron mobility semiconductor Bi2O2Se
Keywords: اولین محاسبه اصول; Bi2O2Se; Electronic structure; Mechanical property; Debye-temperature; Minimum thermal conductivity; First-principles calculation;
Tailoring the stability of {101¯2} twins in magnesium with solute segregation at the twin boundary and strain path control
Keywords: اولین محاسبه اصول; Magnesium alloys; First-principles calculation; Twinning; Work function;
Role of Co in formation of Ni-Ti clusters in maraging stainless steel
Keywords: اولین محاسبه اصول; Maraging stainless steels; Ni-Ti cluster; First-principles calculation; Three-dimensional atom probe;
Hydrogen generation due to water splitting on Si - terminated 4H-Sic(0001) surfaces
Keywords: اولین محاسبه اصول; SiC(0001) surface; Water splitting; Vacancy defects; First-principles calculation;
First-principles calculations of structure and electronic properties of aluminum doped by Ge, Sn and Pb
Keywords: اولین محاسبه اصول; Doped; First-principles calculation; Electronic structure; Aluminum;
Elastic properties of high entropy alloys by MaxEnt approach
Keywords: اولین محاسبه اصول; High-entropy alloys; First-principles calculation; Maximum entropy; Elastic properties;
A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag
Keywords: اولین محاسبه اصول; Doping; Vacancy formation enthalpy; First-principles calculation;
Predicting two-dimensional carbon phosphide compouds: C2P4 by the global optimization method
Keywords: اولین محاسبه اصول; First-principles calculation; Global optimization method; Carbon phosphide compoud;