Keywords: ساختارهای الکترونیکی; First-principles calculations; Cluster expansion formalism; Electronic structures; Photocatalytic water splitting;
مقالات ISI ساختارهای الکترونیکی (ترجمه نشده)
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Keywords: ساختارهای الکترونیکی; Nickel/iron oxide; Superficial doping; Defect-rich shell; Electronic structures; Flexible micro-battery;
Keywords: ساختارهای الکترونیکی; Refractory transition-metal nitrides; Ab initio molecular dynamics; Toughness; Fracture; Electronic structures;
Keywords: ساختارهای الکترونیکی; First principle; Two-dimensional; Electronic structures; Optical properties; Bi-axial strain;
Keywords: ساختارهای الکترونیکی; Porphyrin fullerene dyad; Electronic structures; Excited states; Density functional theory; Time dependent density functional theory;
Keywords: ساختارهای الکترونیکی; Fullerene derivatives; Electronic structures; Excited states; Optical properties; Organic solar cells;
Phase-breaking effect on polaron transport in organic conjugated polymers
Keywords: ساختارهای الکترونیکی; Polaron; Electronic structures; Phase; Localized states; Organic semiconductor;
Keywords: ساختارهای الکترونیکی; Arsenene nanoribbon; Electronic structures; First-principles methods;
Keywords: ساختارهای الکترونیکی; Cr5B3-type compounds; Strength; Rigid band model; Elastic properties; Electronic structures; Valence electrons;
Keywords: ساختارهای الکترونیکی; Metal nanoclusters; Gold; 4-nitrophenol reduction; Atomic packing modes; Electronic structures;
Keywords: ساختارهای الکترونیکی; Density functional theory; Stability; Electronic structures; Double-walled; Germanium carbide nanotubes;
Keywords: ساختارهای الکترونیکی; Hydrogen absorption alloys; Electronic structures; Density functional theory
Keywords: ساختارهای الکترونیکی; Electronic structures; Multi-walled; Silicon carbide nanotubes; Density functional theory;
Keywords: ساختارهای الکترونیکی; Graphyne; Graphdiyne; Hydroxylation; Geometries; Electronic structures;
Keywords: ساختارهای الکترونیکی; Graphene nanoribbon; Electronic structures; Excitonic effects; Spin-charge order
Keywords: ساختارهای الکترونیکی; Polyol refluxing; NiS nanoflowers; Photocataly; Electronic structures;
Keywords: ساختارهای الکترونیکی; MoF3; Electronic structures; Magnetism; First-principles;
Keywords: ساختارهای الکترونیکی; Stone-Wales defect; Electronic structures; Silicon carbide nanotube; First-principles calculations;
Keywords: ساختارهای الکترونیکی; First-principles; Ni–Si binary compounds; Elastic properties; Phase stability; Electronic structures
Keywords: ساختارهای الکترونیکی; Germanene; Alkali metal; Adsorption; Electronic structures; First-principles calculation;
Keywords: ساختارهای الکترونیکی; Copper nanowire; Carbon nanotube; Electronic structures; First-principle calculations
Keywords: ساختارهای الکترونیکی; First-principles; Zr–Al compounds; Phase stability; Elastic properties; Electronic structures
Keywords: ساختارهای الکترونیکی; Push-pull porphyrins; Dye sensitizers; Electronic structures; Substitution effects; Density functional theory;
Keywords: ساختارهای الکترونیکی; van der Waals interaction; Electronic structures; Carbon related systems; First principle calculations;
Keywords: ساختارهای الکترونیکی; Bond curvature; Nitrogen-doped carbon nanotubes; Adjacent substitutions; Disperse substitutions; Electronic structures;
Keywords: ساختارهای الکترونیکی; MAX phase; Hydrogen interstitial; First-principles calculations; Internal layer bonding; Elastic properties; Electronic structures;
Electronic properties of Janus MoSSe nanotubes
Keywords: ساختارهای الکترونیکی; Transition metal dichalcogenide; Janus MoSSe; Density functional theory; Nanotube; Electronic structures;
Phase stability, mechanical properties and electronic structures of TiAl binary compounds by first principles calculations
Keywords: ساختارهای الکترونیکی; First-principles calculations; Phase stability; Mechanical properties; Electronic structures;
Computational research of electronic, optical and magnetic properties of Ce and Nd co-doped ZnO
Keywords: ساختارهای الکترونیکی; The first principles method; Ce and Nd co-doped; Electronic structures; Optical properties;
First principles study on band structure and optical properties of N-doped CuAlO2
Keywords: ساختارهای الکترونیکی; N-doped CuAlO2; First-principles; Electronic structures; Optical properties;
Magnetic and electronic properties of zigzag boron nitride nanoribbons with nonmetallic atom terminations from first-principles
Keywords: ساختارهای الکترونیکی; Boron nitride nanoribbon; Electronic structures; Non-metallic atom termination; Half-metallic; First-principles;
First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3
Keywords: ساختارهای الکترونیکی; Photocatalytic properties; Electronic structures; Optical absorption spectra; Cubic andorthorhombic KNbO3;
DFT+U study on the electronic structures and optical properties of pyrite and marcasite
Keywords: ساختارهای الکترونیکی; Pyrite; Marcasite; Electronic structures; Optical properties; Density functional method;
Energy storage properties of selectively functionalized Cr-group MXenes
Keywords: ساختارهای الکترونیکی; Anode; Electronic structures; Magnetism; Seebeck; DFT calculations;
Tuning magnetism by strain and external electric field in zigzag Janus MoSSe nanoribbons
Keywords: ساختارهای الکترونیکی; Transition metal dichalcogenide; Janus MoSSe; Magnetic properties; Electronic structures; Density functional theory;
Electronic structure and optical properties of bismuth chalcogenides Bi2Q3 (Qâ¯=â¯O, S, Se, Te) by first-principles calculations
Keywords: ساختارهای الکترونیکی; Bismuth chalcogenides; Electronic structures; Optical properties; DFT calculations;
Physical properties of half-Heusler YMnZ (Zâ¯=â¯Si, Ge, Sn) compounds via ab-initio study
Keywords: ساختارهای الکترونیکی; Half-Heusler compounds; Half-metallic ferromagnetism; Electronic structures; Density functional theory;
First-principles investigation on the structural, elastic, electronic and optical properties and possible mechanism of the photocatalytic properties for orthorhombic and tetragonal KNbO3
Keywords: ساختارهای الکترونیکی; Electronic structures; Optical properties; Photocatalytic properties; Orthorhombic and tetragonal KNbO3;
First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure
Keywords: ساختارهای الکترونیکی; βTiNb; Density functional theory; Mechanical properties; Elastic constants; Electronic structures; Applied pressure;
Effects of diverse metal adsorptions on the electronic and optical properties of the β-Si3N4 (2â¯0â¯0) surface: A first-principles study
Keywords: ساختارهای الکترونیکی; Hexagonal silicon nitride; Surface adsorption; Electronic structures; Optical properties; First-principles;
A DFT study of electronic structures and optical properties of nickel, nitrogen doped rutile TiO2
Keywords: ساختارهای الکترونیکی; Optical properties; First-principles; Rutile TiO2 crystal; Electronic structures;
Stabilities, electronic and elastic properties of L12-Al3(Sc1-x,Zrx) with different Zr content: A first-principles study
Keywords: ساختارهای الکترونیکی; L12-Al3(Sc1-xZrx); Stabilities; Electronic structures; Elastic properties; First-principles;
Combined experimental and theoretical studies on the diorganotin(IV) complexes of sparfloxacin: Synthesis, spectroscopic and DFT studies, and biological activity
Keywords: ساختارهای الکترونیکی; Diorganotin(IV); Sparfloxacin; DFT; Electronic structures; Reactivity descriptors; Antibacterial;
Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations
Keywords: ساختارهای الکترونیکی; First-principles calculations; Electronic structures; Elastic constants; Thermodynamic properties;
A DFT study of electro-optical properties of kesterite Ag2CdSnX4 for photovoltaic applications
Keywords: ساختارهای الکترونیکی; Kesterite Ag2CdSnX4X=S,Se,Te; FP-LAPW; Electronic structures; Optical properties; Solar energy materials;
An insight into electronic and optical properties of the chalcopyrite CuGaSe2 compound under low pressure, calculations from mBJ potential and topological analysis of electron density
Keywords: ساختارهای الکترونیکی; CuGaSe2; Pressure applied; mBJ potential; Electronic structures; Optical properties; Bonding properties;
Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight
Keywords: ساختارهای الکترونیکی; Density functional theory; Electronic structures; Conversion anode; Doping; Lithium-storage; Light metal hydrides;
Prediction of the electron redundant SinNn fullerenes
Keywords: ساختارهای الکترونیکی; SinNn fullerenes; Stabilities; Electronic structures; Bonding natures;
Effect of surface roughness on electron work function of AZ31 Mg alloy and their correlation
Keywords: ساختارهای الکترونیکی; AZ31 Mg alloy; Surface morphology; Electronic structures; Work function;
Strain effects on the Schottky contacts of graphene and MoSe2 heterobilayers
Keywords: ساختارهای الکترونیکی; Schottky barrier; Strain effects; Electronic structures; Graphene/MoSe2 heterostructure;