Keywords: انرژی تشکیل شده; Side chain; Formation energy; Aromaticity; Energy gap; Total Density of States (TDOS);
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Keywords: انرژی تشکیل شده; Density functional theory; Heavily nitrogen-doped carbon nanotubes; Band structure; Formation energy; Cohesive energy; Stability;
Keywords: انرژی تشکیل شده; Graphdiyne; Adsorption; Nanosheet; Energy band gap; Formation energy;
Keywords: انرژی تشکیل شده; Graphane; Adsorption; Nanosheet; Energy band gap; Formation energy;
Keywords: انرژی تشکیل شده; Defects; Formation energy; Charge state; Rare earth;
Keywords: انرژی تشکیل شده; First-principles calculation; Atomic configuration; Si thin film; Formation energy; C and Sn doping;
Keywords: انرژی تشکیل شده; Borophane; Nanosheet; Alcohol; Formation energy; Adsorption; Energy gap;
Keywords: انرژی تشکیل شده; Intrinsic point defect; Germanium; Silicon; Formation energy; Density functional theory;
Keywords: انرژی تشکیل شده; First-principles; Zinc oxide; Oxygen vacancy; Elastic properties; Formation energy; Anisotropy;
Keywords: انرژی تشکیل شده; Binding free energy of hydrogen; Si doping; Density functional theory; Formation energy
Keywords: انرژی تشکیل شده; Single-walled nanotubes; Double-walled nanotubes; Polyhedral nanotubes; Formation energy; Strain energy; Binding energy;
Keywords: انرژی تشکیل شده; 61.72.-y; 71.55.-i; 66.30.LwFirst principles; Native defects; Formation energy; Migration
First-principles study the structures and mechanical properties of binary W-V alloys
Keywords: انرژی تشکیل شده; W-V alloys; Plasma facing materials; Formation energy; Structures; Mechanical properties; First-principles study;
Induced defect levels of P and Al vacancy-complexes in 4H-SiC: A hybrid functional study
Keywords: انرژی تشکیل شده; Defect; Formation energy; Charge state; Complexes;
Effects of rare-earth doping on the ionic conduction of CeO2 in solid oxide fuel cells
Keywords: انرژی تشکیل شده; CCV; charge-compensating vacancy; Evac; formation energy; IV; intrinsic O-vacancy; RDC; rare-earth-doped ceria; Fuel cells; Electrolyte; Oxygen vacancy; Ionic conductivity;
The suppression of Cu-related charge localized defects in Cu2ZnSnS4 thin film solar cells
Keywords: انرژی تشکیل شده; Defect; Charge localization; Formation energy; Charge transition energy; CZTS;
First principles investigation on the elastic and electronic properties of Mn, Co, Nb, Mo doped LiFePO4
Keywords: انرژی تشکیل شده; LiFePO4; Band structure; Formation energy; Elastic; Anisotropic;
Zn doping in the In0.53Ga0.47As(100)β2(2â¯Ãâ¯4) surface for negative electron affinity photocathode: A first-principles research
Keywords: انرژی تشکیل شده; Zn doping; In0.53Ga0.47As(100)β2(2â¯Ãâ¯4) surface; Formation energy; Electronic structure;
Investigation on adsorption properties of CO and NO gas molecules on aluminene nanosheet: A density functional application
Keywords: انرژی تشکیل شده; Aluminene; Nanosheet; Adsorption; Energy gap; Formation energy;
Effect of Hf additions on phase stability and mechanical properties of binary W-Hf alloys: A first-principles study
Keywords: انرژی تشکیل شده; Tungsten-hafnium alloys; Mechanical properties; Phase stability; Plasma facing materials; Formation energy; First principles technology;
First principles band gap engineering of [1â¯1â¯0] oriented 3C-SiC nanowires
Keywords: انرژی تشکیل شده; SiC Nanowires; DFT; Surface passivation; Formation energy;
Investigation of NH3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study
Keywords: انرژی تشکیل شده; Graphdiyne; Nanosheet; Adsorption; Nanotube; HOMO-LUMO gap; Formation energy;
Structural and electronic properties of Y doped ZnO with different Y concentration
Keywords: انرژی تشکیل شده; Density-functional theory; Y doping ZnO; Formation energy; Electronic structure;
Density functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and Be
Keywords: انرژی تشکیل شده; Electronic structure; Dopant; Formation energy;
Effects of double substitution on MgH2 hydrogen storage properties: An Ab initio study
Keywords: انرژی تشکیل شده; MgH2; Formation energy; Hydrogen storage capacity; DFT calculations; Double substitution; Density of states;
First principle calculation of helium in La2Zr2O7: Effects on structural, electronic properties and radiation tolerance
Keywords: انرژی تشکیل شده; Density functional theory; La2Zr2O7 pyrochlore; Helium interstitial; Formation energy;
Ternary W-Ni-Fe tungsten heavy alloys: A first principles and experimental investigations
Keywords: انرژی تشکیل شده; First principles calculation; Formation energy; Lattice constant; Stress-strain curves; Modulus; Hardness;
MoSe2 nanosheets for detection of methanol and ethanol vapors: A DFT study
Keywords: انرژی تشکیل شده; MoSe2; Adsorption; Energy band gap; Formation energy; Nanosheet;
A novel approach for detection of NO2 and SO2 gas molecules using graphane nanosheet and nanotubes - A density functional application
Keywords: انرژی تشکیل شده; Graphane; Adsorption; Nanotube; Nanosheet; Energy band gap; Formation energy;
First-principle study on phase stability of kesterite Cu2ZnSnS4 for thin film solar cells with off-stoichiometric composition
Keywords: انرژی تشکیل شده; Cu2ZnSnS4; Phase stability; Off-stoichiometric composition; First-principle calculation; Formation energy;
Simultaneous enhancement of strength and plasticity by nano B2 clusters and nano-γ phase in a low carbon low alloy steel
Keywords: انرژی تشکیل شده; Nano B2 clusters; Intercritical tempering; Reverted austenite; Formation energy; Ordered domain strengthening;
First-principles investigations on extrinsic acceptor defects in alkaline-earth metal and N doped CuAlO2
Keywords: انرژی تشکیل شده; CuAlO2; Electronic structure; Formation energy; First-principles calculation; Alkaline earth doping; Dual-acceptor co-doping;
Reduction of HCHO with OHâ on Pt loading anatase TiO2 (001) surface: A DFT calculation
Keywords: انرژی تشکیل شده; Pt/TiO2 (001); HCOOH; DFT; Formation energy; Photocatalytic processes;
Mechanical properties of Ni-based solid solution alloys: A first principles study
Keywords: انرژی تشکیل شده; Ni-based alloys; First principles calculation; Elastic constants; Formation energy; Lattice constant;
Rare earth interstitial-complexes in Ge: Hybrid density functional studies
Keywords: انرژی تشکیل شده; Defects; Formation energy; Charge state; Rare earth;
Migration properties of mono-vacancy in W-4d/5d transition metal alloys
Keywords: انرژی تشکیل شده; W-based alloys; Mono-vacancy; Formation energy; Migration;
Density functional theory study of stable configurations of substitutional and interstitial C and Sn atoms in Si and Ge crystals
Keywords: انرژی تشکیل شده; Semiconductor materials; Solar cells; Density functional theory; Formation energy; Atomic configuration;
Effects of intrinsic defects on the electronic structure and magnetic properties of CoFe2O4: A first-principles study
Keywords: انرژی تشکیل شده; CoFe2O4; First-principles Calculations; Defects; Formation Energy; Magnetic properties;
Comprehensive theoretical and experimental study of electrical transport mechanism on BiFeO3 multiferroic nanoparticles
Keywords: انرژی تشکیل شده; Multiferroic nanoparticles; Electrical properties; Humidity adsorption; Charge carrier delocalization; Oxygen vacancy; Formation energy;
Adsorption studies of alcohol molecules on monolayer MoS2 nanosheet-A first-principles insights
Keywords: انرژی تشکیل شده; MoS2; Nanosheet; Adsorption; Alcohol; Formation energy; Energy gap;
Nature of monovacancies on quasi-hexagonal structure of reconstructed Au(100) surface
Keywords: انرژی تشکیل شده; Au(100); Monovacancy; Formation energy; STM; DFT;
Effect of Ti modification on Structural, Electronic and Electrochemical properties of Li2FeSiO4-A DFT study using FPLAPW approach
Keywords: انرژی تشکیل شده; DFT; Full potential approach; Density of states; Li de- intercalation voltage; Ti doping; formation energy;
Interfacial structure evolution of the growing composite precipitates in Al-Cu-Li alloys
Keywords: انرژی تشکیل شده; Aluminum alloys; Precipitates; Interface; Electron microscopy; Formation energy;
He-V cluster nucleation and growth in α-Fe grain boundaries
Keywords: انرژی تشکیل شده; Helium-vacancy cluster; Grain boundary; Iron; Interstitial; Monovacancy; Formation energy; Binding energy;
Interstitial copper defect induced reconstruction of a new “CuO4” quadrilateral in CaCu3Ti4O12: A first-principles study
Keywords: انرژی تشکیل شده; CaCu3Ti4O12; Interstitial defect; First-principles; Electronic reconstruction; Formation energy;
First-principles investigation of metal-doped cubic BaTiO3
Keywords: انرژی تشکیل شده; First-principles calculation; Metal-doped BaTiO3; Formation energy; Electronic properties; Effective mass;
NO2 adsorption behaviour on germanene nanosheet - A first-principles investigation
Keywords: انرژی تشکیل شده; Germanene; NO2; Adsorption; Nanosheet; Formation energy; Mulliken charge;
First-principles study of Mn adsorption on Al4C3(0Â 0Â 0Â 1) surface
Keywords: انرژی تشکیل شده; First-principles calculation; Adsorption; Formation energy; Electronic structure; Heterogeneous nuclei;
A first principle hybrid functional calculation of TmGe3+-VGeVGe defect complexes in germanium
Keywords: انرژی تشکیل شده; Defects; Charge state; Formation energy; Rare earth
A hybrid functional calculation of Tm3+ defects in germanium (Ge)
Keywords: انرژی تشکیل شده; Defects; Formation energy; Charge state