Keywords: مطالعه اول اول; Uniform distribution; First-principles study; Anchoring mechanism; Ion transport; Zinc-based flow batteries;
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Keywords: مطالعه اول اول; Silicane; Band structure; Direct-gap semiconductor; Stacking effect; Strain; Electric field; Electronic properties; First-principles study;
Keywords: مطالعه اول اول; First-principles study; Monte Carlo; Trichloroacetamide; TCAA; Organic ferroelectrics;
Keywords: مطالعه اول اول; Defect-induced; Selective oxidation; Graphene; First-principles study;
Keywords: مطالعه اول اول; Chalcocite; Molybdenite; Thioglycollic acid; Flotation; First-principles study;
The spin-charge transport properties for a graphene-based molecular junction: A first-principles study
Keywords: مطالعه اول اول; Aromatic molecular junction; Graphene electrodes; Spinfiltering and -rectifying; Giant magnetoresistance; First-principles study;
Keywords: مطالعه اول اول; First-principles study; Non-aqueous sodium-oxygen batteries; Atomic carbon structures; Adsorption energy; Solution mechanism;
Keywords: مطالعه اول اول; Proton exchange membrane; Inorganic material; Proton conductivity; First-principles study;
Keywords: مطالعه اول اول; Graphene; Single vacancy defect; Migration; First-principles study
Keywords: مطالعه اول اول; Boron nitride; Hydrogen; sp3 Nucleus; Transition from hBN to cBN; First-principles study;
Keywords: مطالعه اول اول; Lithium-ion batteries; Electrode; Lithiation; First-principles study; Interface;
Keywords: مطالعه اول اول; Mixed halide germanium perovskites; Photovoltaic properties; First-principles study;
Keywords: مطالعه اول اول; First-principles study; Hydrogen diffusion; Magnesium; Metal impurity;
First-principles study the structures and mechanical properties of binary W-V alloys
Keywords: مطالعه اول اول; W-V alloys; Plasma facing materials; Formation energy; Structures; Mechanical properties; First-principles study;
First-principles studies on the electronic and optical properties of Fe-doped potassium dihydrogen phosphate crystal
Keywords: مطالعه اول اول; Defect KDP crystal; Electronic structure; Optical properties; First-principles study;
A first-principles study of hypothetical Ti4AlB3 and V4AlB3 phases
Keywords: مطالعه اول اول; First-principles study; Bond stiffness; Thermal property; Mn+1AXn;
Tuning electronic and magnetic properties of V-, Cr-, and Mn-doped PbS via strain engineering: A first-principles proposal
Keywords: مطالعه اول اول; Lead sulfide; Magnetic properties; First-principles study; Topological phase;
The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study
Keywords: مطالعه اول اول; Cs adsorption; Zinc-blende GaAs nanowire; Optical properties; First-principles study;
Exploring the work function variability and structural stability of VO2(1â¯1â¯0) surface upon noble metal (Ag, Au, Pt) adsorption and incorporation
Keywords: مطالعه اول اول; Vanadium dioxide; Adsorption and incorporation; Work function; First-principles study;
First-principles study of the role of strain and hydrogenation on C3N
Keywords: مطالعه اول اول; C3N; Strain effect; Hydrogenation; First-principles study;
Exploring the optoelectronic and charge transfer performance of diaza[5]helicenes at molecular and bulk level
Keywords: مطالعه اول اول; Photovoltaics; Diaza[5]helicenes; Viologens; First-principles study; Optoelectronic properties; Charge transfer properties;
A possible highly active supported Ni dimer catalyst for O2 dissociation: A first-principles study
Keywords: مطالعه اول اول; Ni dimer; O2 dissociation; Yttria-stabilized zirconia; First-principles study;
Metallization and superconductivity in Ca-intercalated bilayer MoS2
Keywords: مطالعه اول اول; Superconductivity; First-principles study; Electron-phonon interaction; MoS2;
First-principles study of noble gas stability in ThO2
Keywords: مطالعه اول اول; Thorium dioxide; Defective properties; Noble gas; First-principles study;
Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy
Keywords: مطالعه اول اول; Tritium storage; First-principles study; ZrCo alloy; ZrCoH3; 8e site; Hydrogen-induced disproportionation;
First-principles study of fission product stability and clustering in ThO2
Keywords: مطالعه اول اول; Thorium dioxide; First-principles study; Fission product; Defective properties;
Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study
Keywords: مطالعه اول اول; First-principles study; Fluoro-perovskites; Mechanical property; Magneto-electronic property; Optical property;
First principles study on the adsorption of Au dimer on metal-oxide surfaces: The implications for Au growing
Keywords: مطالعه اول اول; Au dimer; Surface adsorption; Metal-oxide surfaces; First-principles study;
Ab initio prediction and characterization of phosphorene-like SiS and SiSe as anode materials for sodium-ion batteries
Keywords: مطالعه اول اول; Na-ion batteries; Phosphorene-like; SiS; SiSe; First-principles study; Anode materials;
Structure and electronic properties of palladium chains supported by NiAl(1Â 1Â 0): A first-principles study
Keywords: مطالعه اول اول; Pd chains; First-principles study; Band of resonance states; Density of states (DOS);
Intrinsic magnetic properties of ZnO nanoislands: Insight from first-principles study
Keywords: مطالعه اول اول; ZnO nanoisland; Magnetic and electronic properties; Bader charge analysis; First-principles study
Structures and mechanical properties of Fe- and Cr-incorporated β-Si5AlON7: First-principles study
Keywords: مطالعه اول اول; First-principles study; SiAlON; Structure; Mechanical properties
Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study
Keywords: مطالعه اول اول; Cd-containing MAX phases; First-principles study; Elastic moduli; Electronic band structure; Optical properties;
New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC
Keywords: مطالعه اول اول; New ternary carbide Mo2Ga2C; First-principles study; Debye temperature; Vickers hardness;
Structural and mechanical properties of AlâMgâB films: Experimental study and first-principles calculations
Keywords: مطالعه اول اول; AlMgB14; Magnetron sputtering; Chemical bonding; Hardness; Tribological properties; First-principles study;
Interfacial properties and electron structure of Al/B4C interface: A first-principles study
Keywords: مطالعه اول اول; B4C surface; Al/B4C interface; First-principles study
Two-dimensional SiS as a potential anode material for lithium-based batteries: A first-principles study
Keywords: مطالعه اول اول; First-principles study; Two-dimensional SiS; Lithium batteries; Anode material;
First-principles investigation of structural, mechanical and electronic properties for Cu–Ti intermetallics
Keywords: مطالعه اول اول; Cu–Ti intermetallics; Phase stability; Mechanical properties; Electronic structure; First-principles study
First-principles study of four mechanical twins and their deformation along the c-axis in pure α-titanium and in titanium in presence of oxygen and hydrogen
Keywords: مطالعه اول اول; Titanium; Deformation; Twin boundary; Interstitial solute segregation; First-principles study;
Cluster characteristics and physical properties of binary Al-Zr intermetallic compounds from first principles studies
Keywords: مطالعه اول اول; Al-Zr intermetallics; Microstructure; Phase stability; Physical properties; First-principles study;
Density-functional study on the robust ferromagnetism in rare-earth element Yb-doped SnO2
Keywords: مطالعه اول اول; Ferromagnetism; Tin oxide; Intrinsic vacancy; First-principles study;
Density-functional study on the ferromagnetism of (Mn,Na)-codoped ZnO
Keywords: مطالعه اول اول; Ferromagnetism; (Mn,Na)-codoped ZnO; First-principles study; Double-exchange
Phase stability, elastic and electronic properties of Cu-Zr binary system intermetallic compounds: A first-principles study
Keywords: مطالعه اول اول; Cu-Zr intermetallic compounds; Phase stability; Elastic properties; Electronic band structure; First-principles study;
Adsorption of Na on intrinsic, B-doped, N-doped and vacancy graphenes: A first-principles study
Keywords: مطالعه اول اول; Sodium adsorption; Doped graphene; Vacancy graphene; First-principles study;
Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2
Keywords: مطالعه اول اول; First-principles study; Hydrogen storage materials; MgH2; Structural feature; Enthalpy; Electronic structure;
Electromechanical properties of alternating AlN and SiC nanoribbon sheets
Keywords: مطالعه اول اول; Compound graphene sheet; Edge/boundary stress; Electronic band structure; First-principles study;
Doping effect on the adsorption of Na atom onto graphenes
Keywords: مطالعه اول اول; Na adsorption; Doping graphene; First-principles study; Na-ion batteries;
First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth
Keywords: مطالعه اول اول; Graphene; MgO(100); MBE growth; First-principles study;
Possible ferromagnetism in Cd-doped TiO2: A first-principles study
Keywords: مطالعه اول اول; Ferromagnetism; Cd-doped anatase; Native vacancies; First-principles study;
First-principles study on the structural stability and electronic properties of AlN/GaN heterostructure nanoribbons
Keywords: مطالعه اول اول; AlN/GaN heterostructure nanoribbons; Structural stability; Electronic properties; First-principles study