Keywords: اولین محاسبات اصلی; Lead free perovskite; Absorber materials; Solar cells; First principle calculations;
مقالات ISI اولین محاسبات اصلی (ترجمه نشده)
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Keywords: اولین محاسبات اصلی; Diffuse reflectance spectroscopy; First principle calculations; Titanium; Zinc wide band gap oxides;
Keywords: اولین محاسبات اصلی; Graphene; Grain boundaries; Adsorption and diffusion; Diffusion batteries; First principle calculations;
Keywords: اولین محاسبات اصلی; Silicon carbide nanotubes; Sulphur doping; Electronic properties; First principle calculations;
Keywords: اولین محاسبات اصلی; First principle calculations; Hydrogen reservoirs; Ternary compounds
Keywords: اولین محاسبات اصلی; First principle calculations; Optical properties; Electronic structure
Keywords: اولین محاسبات اصلی; Rectification; Negative differential resistance; Electron transport; First principle calculations;
Keywords: اولین محاسبات اصلی; van der Waals interaction; Electronic structures; Carbon related systems; First principle calculations;
Keywords: اولین محاسبات اصلی; First principle calculations; Conformational search; Global minimum; IR spectrum; Rotational constant; Dipole moment;
Keywords: اولین محاسبات اصلی; Generalized stacking fault energy; Molecular statics; First principle calculations; Opening softening; Dislocations;
Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe
Keywords: اولین محاسبات اصلی; First principle calculations; Multimodal nanoprobe; Magneto-electric behavior; Gadolinium oxide cluster; Gold cluster; Water molecules;
Chromium and hydrogen doping effects on magnetic and electronic properties of ZnO
Keywords: اولین محاسبات اصلی; ZnO; Hydrogen; First principle calculations; DMS;
A new complex ternary phase in the Al-Cr-Sc push-pull alloy
Keywords: اولین محاسبات اصلی; Intermetallic compounds; Phase stability; First principle calculations; STEM-HAADF; X-ray diffraction; Complex crystals;
LDAâ¯+â¯DMFT and LDAâ¯+â¯U study of the electronic and magnetic properties of DyFeSi
Keywords: اولین محاسبات اصلی; First principle calculations; LDAâ¯+â¯U approximation; LDAâ¯+â¯DMFT[HI] approach; Electronic structure; Magnetic properties; DyFeSi compound;
An insight to origin of ferromagnetism in ZnO and N implanted ZnO thin films: Experimental and DFT approach
Keywords: اولین محاسبات اصلی; Ion implantation; Bandgap tuning; Defects induced magnetism; First principle calculations;
Effects of hydrogen insertion on electronic, magnetic and optical properties of Co-doped ZnO: A theoretical investigation
Keywords: اولین محاسبات اصلی; Co doped ZnO; Hydrogen; First principle calculations;
Novel GaN-based nanocomposites: Effective band structure and optical property tuning by tensile strain or external field
Keywords: اولین محاسبات اصلی; GaN; Heterobilayers; First principle calculations; Band structures; Optical properties; Tunability;
The adsorptions of fixed groups âCN, âNH2, âSH, âOH and âCOOH of dye molecules on stoichiometric, oxygen vacancy and Pt-doped SnO2 (110) surfaces
Keywords: اولین محاسبات اصلی; Fixed groups; SnO2 (110) surface; Dissociative adsorption; First principle calculations; Adsorption energy;
New insights into a first principle calculation and experimental study of Sn-Pb-Ge ternary-metal perovskites for potential photovoltaic application
Keywords: اولین محاسبات اصلی; Ternary-metal perovskites; First principle calculations; Electronic structure;
Insight into electrochemical and elastic properties in AFe1-xMxSO4F (A = Li, Na; M = Co, Ni, Mg) cathode materials: A first principle study
Keywords: اولین محاسبات اصلی; Lithium ion battery; Sodium ion battery; Cathode materials; First principle calculations; Electrochemistry; Elastic property;
Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2
Keywords: اولین محاسبات اصلی; Defect engineering; 2D materials; Ferromagnetism; First principle calculations;
Luminescence and theoretical calculations of novel red-emitting NaYPO4F:Eu3+ phosphor for LED applications
Keywords: اولین محاسبات اصلی; NaYPO4F; First principle calculations; Photoluminescence; Phosphor; Solid state reaction;
Prediction of structure and elastic properties of AlCrFeNiTi system high entropy alloys
Keywords: اولین محاسبات اصلی; Solid solution characteristics; Elastic properties; High entropy alloys; First principle calculations;
A study on monolayer MoS2 doping at the S site via the first principle calculations
Keywords: اولین محاسبات اصلی; Monolayer MoS2; Surface doping; First principle calculations;
Synthesis of Mn-doped ZnS microspheres with enhanced visible light photocatalytic activity
Keywords: اولین محاسبات اصلی; Hexagonal ZnS; Mn2+ doping; Microsphere; Photocatalysis; Visible light; First principle calculations;
Initial oxidation of Cr2Nb (1Â 1Â 1) surface: A density functional study
Keywords: اولین محاسبات اصلی; Cr2Nb surface; First principle calculations; Oxidation;
Ab initio study on structural, electronic properties, and hardness of re-doped W2B5
Keywords: اولین محاسبات اصلی; First principle calculations; Re-doped W2B5; Hardness; Electronic properties;
A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube
Keywords: اولین محاسبات اصلی; Hydrogen storage; Adsorption; Calcium decorated C3N nanotube; First principle calculations
The electronic and the magnetic properties of Mn doped wurtzite CdS: First-principles calculations
Keywords: اولین محاسبات اصلی; First principle calculations; CdS; Hubbard U; TB-mBJ; Exchange interactions;
First principle study of the surface reactivity of layered lithium oxides LiMO2 (MÂ =Â Ni, Mn, Co)
Keywords: اولین محاسبات اصلی; First principle calculations; Surface reactivity; Adsorption; DFT; NMC; Positive electrode materials;
Electrical and structural properties of annealed ZnO:B thin films
Keywords: اولین محاسبات اصلی; BZO films; Magnetron sputtering; Annealing; First principle calculations; Solar cells
First principle study of hydrogen storage in doubly substituted Mg based hydrides
Keywords: اولین محاسبات اصلی; Hydrogen storage capacity; First principle calculations; Formation energy; Mg based hydrides; Desorption temperature; FPLO
Atomic geometry and electronic structure of Al0.25Ga0.75N(0Â 0Â 0Â 1) surfaces covered with different coverages of cesium: A first-principle research
Keywords: اولین محاسبات اصلی; First principle calculations; Al0.25Ga0.75N(0Â 0Â 0Â 1) surface; Cesium adsorption; Atomic geometry; Adsorption energy; Electronic structure;
The impact of Mg content on the structural, electrical and optical properties of MgZnO alloys: A first principles study
Keywords: اولین محاسبات اصلی; MgZnO; First principle calculations; Electronic property; Optical behavior
Effect of Fe substitution on the electronic structure, magnetic and thermoelectric properties of Co2FeSi full Heusler alloy: A first principle study
Keywords: اولین محاسبات اصلی; First principle calculations; Magnetic properties; Seebeck coefficient; Dimensionless figure of merit
Hydrogenation properties of LixSr1−xAlSi studied by quantum-chemical methods (0≤x≤1) and in-situ neutron powder diffraction (x=1)
Keywords: اولین محاسبات اصلی; Heusler-phase; Neutron powder diffraction; In-situ studies; First principle calculations
Dynamical properties of ordered Fe-Pt alloys
Keywords: اولین محاسبات اصلی; Ordered Fe-Pt alloys; First principle calculations; Inelastic neutron scattering; Phonons; Phase transitions;
NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations
Keywords: اولین محاسبات اصلی; First principle calculations; Solid state NMR; Crystalline fluorides;
X-ray photoelectron study and first principle calculations of the electronic structure of PbFe1/2Nb1/2O3 single crystal in the ferroelectric and paraelectric phases
Keywords: اولین محاسبات اصلی; Multiferroic; Electronic structure; X-ray photoelectron spectroscopy; First principle calculations; FEFF9;
Reactive high power impulse magnetron sputtering of CFx thin films in mixed Ar/CF4 and Ar/C4F8 discharges
Keywords: اولین محاسبات اصلی; c-C4F8; Tetrafluoromethane; Carbon tetrafluoride; Carbon fluoride; High power impulse magnetron sputtering; First principle calculations; X-ray photoelectron spectroscopy; Positive ion mass spectrometry;
Study of structural, electronic and magnetic properties of Rh2MnX (X=Al, Ge and Sn) Heusler alloys using GGA-WC and GGA+U approaches
Keywords: اولین محاسبات اصلی; First principle calculations; Electronic structure; Magnetic properties;
Origin of the rigidity in tetragonal MB (M = Cr, Mo and W) and softening of defective WB: First-principles investigations
Keywords: اولین محاسبات اصلی; First principle calculations; Monoborides; Rigidity; Softening
Summary report of XL CALPHAD-Rio de Janeiro, Brasil, 2011
Keywords: اولین محاسبات اصلی; Conference; CALPHAD; Thermodynamics; Modelling; First principle calculations;
First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(1 1 0) surface
Keywords: اولین محاسبات اصلی; First principle calculations; TiO2 surface; Oxygen vacancy; Ferromagnetism; Double exchange
CFx thin solid films deposited by high power impulse magnetron sputtering: Synthesis and characterization
Keywords: اولین محاسبات اصلی; Fluorine containing carbon thin films; HiPIMS; CFx; First principle calculations; XPS; TEM;
First principles analysis on V3+ doped aluminum nitride
Keywords: اولین محاسبات اصلی; First principle calculations; Doping; Optical properties; Magnetic properties
First-principles study on the site preference of Dy in B2 NiAl
Keywords: اولین محاسبات اصلی; Intermetallics; NiAl; Site preference; First principle calculations; Electronic structure; Mechanical property
First principle lattice energy calculations for enantiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals?
Keywords: اولین محاسبات اصلی; First principle calculations; Lattice energy calculations; Enantiopure and racemic crystals; MP2 calculations; Dispersion energy;
Electronic and bonding properties of MgH2–Nb containing vacancies
Keywords: اولین محاسبات اصلی; Magnesium hydride; First principle calculations; Electronic structure; Vacancies
Superhard nanocomposites: Origin of hardness enhancement, properties and applications
Keywords: اولین محاسبات اصلی; Superhard nanocomposites; First principle calculations; TiSiN; TiAlN; CrAlN