Keywords: اموال الکترونیکی; Iron mononitride; Phase transition; Electronic property; First-principles;
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Keywords: اموال الکترونیکی; Zinc oxide nanotube; Tungsten trioxide; Photocatalytic degradation; Electrodeposition; Electronic property;
Keywords: اموال الکترونیکی; Surface functionalization; Monolayer M2X; Janus MXenes; Electronic property; Mechanical property; Density functional theory;
Keywords: اموال الکترونیکی; Penta-graphene nanoribbon; Nonmetallic atom; Edge termination effect; Electronic property; Carrier mobility;
Keywords: اموال الکترونیکی; Chiral carbon nanotubes; Structure optimization; Electronic property;
Keywords: اموال الکترونیکی; Phenylacetylene scaffold; Homodesmotic reaction; DFT; Thermochemistry; Electronic property;
Keywords: اموال الکترونیکی; Silver nanotube; Adsorption; Defect; Electronic property; First-principles calculation;
Keywords: اموال الکترونیکی; Graphene oxide; Electronic property; Phonon dispersion curve; Density Functional Theory;
Keywords: اموال الکترونیکی; Inorganic compound; Electronic property; Elastic property; Acoustic property; First-principles calculation;
Keywords: اموال الکترونیکی; Hybrid graphene/h-BN; Interface; Vacancy defect; Cohesive energy; Electronic property;
Keywords: اموال الکترونیکی; BN tubular clusters; BNNTs; Geometry structure; Stability; Electronic property
Keywords: اموال الکترونیکی; First-principles; Fluorination; Boron-carbon sheet; Electronic property;
Keywords: اموال الکترونیکی; Carbon nanobuds; DFT; Electronic property; Mechanical property;
Keywords: اموال الکترونیکی; Nitrotyrosine; Stone–Wales defect; 5-9 single vacancy; 5-8-5 double vacancy; Electronic property; Density functional theory
Keywords: اموال الکترونیکی; Tunneling magnetoresistance (TMR); First-principles; Electronic property; Transmission property
Keywords: اموال الکترونیکی; CH3NH3PbI3; DFT; Surface; Electronic property;
Keywords: اموال الکترونیکی; Superhalogens; Superacids; Gas phase acidity; Electronic property; Ab initio calculations;
Keywords: اموال الکترونیکی; Armchair graphene nanoribbon; Uniaxial strain; Electronic property;
Keywords: اموال الکترونیکی; Formaldehyde; Graphyne; Graphene; Electronic property; Density functional theory
Keywords: اموال الکترونیکی; Triangular quantum dot; Nonlinear optics; Electronic property
Keywords: اموال الکترونیکی; One-dimensional graphene quantum-dot array; Electronic property; Bandgap; First-principles method;
Keywords: اموال الکترونیکی; Al-doped B cluster anions; Geometric structure; Relative stability; Electronic property; Density functional theory;
Keywords: اموال الکترونیکی; DFT; Silicene; Electronic property; Dielectric property; Strain
Keywords: اموال الکترونیکی; AunRe cluster; Stability pattern; Electronic property; Population analysis; Covalent characteristic;
Keywords: اموال الکترونیکی; First-principles; Hydrogenated germanene; Chlorine; Hydroxyl; Substitute; Electronic property;
Keywords: اموال الکترونیکی; Carbon capsule; Electronic property; Optical absorption; Gas storage; DFT; MD;
Keywords: اموال الکترونیکی; Ultrasonic cavitation; Titanium; Passive potential; Electronic property
Strain effect on the electronic properties of Ce-doped SnS2 monolayer
Keywords: اموال الکترونیکی; First-principles; Ce-doped SnS2 monolayer; Effect of strain; Electronic property;
Theoretical exploring the mechanical and electrical properties of tI12-B6C4O2
Keywords: اموال الکترونیکی; BCO; Anisotropy; Mechanical property; Electronic property; First principles;
First-principles calculation on the relationships of h-WC/γ-Fe interface
Keywords: اموال الکترونیکی; h-WC/γ-Fe interface; First principles calculation; Adhesive work; Interfacial energy; Electronic property;
Structure stability and electronic properties of PtmIrn (mâ¯+â¯nâ¯=â¯2-7) clusters: A DFT study
Keywords: اموال الکترونیکی; PtmIrn (mâ¯+â¯n =â¯2-7) clusters; Structure and stability; Electronic property; DFT;
The structures and electronic properties of zigzag silicene nanoribbons with periodically embedded with four- and eight-membered rings
Keywords: اموال الکترونیکی; Silicene nanoribbons; Structure; Electronic property; Vacancy;
Tuning the electronic property of two dimensional SiSe monolayer by in-plane strain
Keywords: اموال الکترونیکی; Monolayer SiSe; Electronic property; First-principles; In-plane strain;
Role of organic cations on hybrid halide perovskite CH3NH3PbI3 surfaces
Keywords: اموال الکترونیکی; CH3NH3PbI3 surface; Organic cation orientation; Structural stability; Electronic property;
The structural, electronic and magnetic properties of CoS2 under pressure
Keywords: اموال الکترونیکی; CoS2; Structural property; Electronic property; Magnetic property; Pressure;
Structural, electronic and magnetic properties in bulk and various (0â¯0â¯1) surfaces of X2CoIn (Xâ¯=â¯Ti, Zr) Heusler alloy
Keywords: اموال الکترونیکی; Heusler alloy; Electronic property; Magnetic property; Half-metallicity; Surface;
The structural, electronic, magnetic and optical properties of the Zn0.75V0.25Te alloy under pressure
Keywords: اموال الکترونیکی; Zn0.75V0.25Te alloy; Elastic property; Electronic property; Magnetic property; Optical property; Pressure;
Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles
Keywords: اموال الکترونیکی; Electronic property; Optical property; Elastic property; Inorganic compound; First-principles calculation;
Photocatalytic mechanism of Au or Cl adsorption on the 1I-terminated BiOI (0â¯0â¯1) surface
Keywords: اموال الکترونیکی; First-principles calculation; BiOI; Electronic property; Photocatalytic mechanism;
Facile synthesis of Cu2O and CuO nanoparticles and study of their structural, optical and electronic properties
Keywords: اموال الکترونیکی; CuO; Cu2O; Nanoparticles; Structural property; Optical property; Electronic property;
Structural and electronic properties of SbnAl(0,±1) (nâ¯=â¯1-10) clusters using density-functional theory
Keywords: اموال الکترونیکی; SbnAl(0, ±1) clusters; DFT; Stability; Electronic property;
A comparison study of the structural, electronic, magnetic and optical properties of yttrium-based Heusler alloys Y3Si, Y2CrSi and ScYCrSi
Keywords: اموال الکترونیکی; Heusler alloy; Structural property; Electronic property; Magnetic property; Optical property;
Pressure-induced stable BeN4 as a high-energy density material
Keywords: اموال الکترونیکی; High-energy density material; Polynitrogen compound; Beryllium nitride; Electronic property; High pressure; First-principles;
Field-modulated low-energy electronic and optical properties of armchair silicene nanoribbons
Keywords: اموال الکترونیکی; Silicene nanoribbon; Tight-binding model; Electronic property; Optical property;
Magneto-electronic and optical properties of zigzag silicene nanoribbons
Keywords: اموال الکترونیکی; Silicene nanoribbon; Tight-binding model; Magnetic field; Electric field; Electronic property; Optical property;
Pyramidal TiTb2C cluster encapsulated within the popular Ih(7)-C80 fullerene cage
Keywords: اموال الکترونیکی; Endohedral fullerenes; Carbido clusterfullerenes; Structural elucidation; Single crystal X-ray diffraction; Electronic property;
Bimetallic PbnCun (n = 2-14) clusters were investigated by density functional theory
Keywords: اموال الکترونیکی; Electronic property; Ground-state structures; Cluster; Density functional theory; Charges;
Physical properties of fluorine based perovskites for vacuum-ultraviolet-transparent lens materials
Keywords: اموال الکترونیکی; First- principles study; Fluorine based perovskites; Electronic property; Optical property;
Tunable electronic behavior in 3d transition metal doped 2H-WSe2
Keywords: اموال الکترونیکی; 2H-WSe2; Metallic impurity; First-principles calculations; Electronic property;
Electronic properties of Cr-N codoped rutile TiO2(110) thin films
Keywords: اموال الکترونیکی; Titanium dioxide; STM; Codoping; Electronic property;