Keywords: محاسبات اولیه اول; Curie temperature; High-entropy alloys; First-principle calculations; Monte-Carlo simulations;
مقالات ISI محاسبات اولیه اول (ترجمه نشده)
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Keywords: محاسبات اولیه اول; Asymmetry; Magnetodielectric effects; Solid solutions; Hexagonal phase; First-principle calculations;
Keywords: محاسبات اولیه اول; Surface magnesiation; Magnesium ion batteries; Sn and Bi; Anode materials; First-principle calculations;
Keywords: محاسبات اولیه اول; Graphene; Ultraviolet irradiation; Reversible modulation; First-principle calculations;
Keywords: محاسبات اولیه اول; First-principle calculations; Density functional theory; Interfacial properties; Adsorption; Mineral surface;
Keywords: محاسبات اولیه اول; Hydrogen isotopes; Tungsten-rhenium alloy; Solution and diffusion; First-principle calculations;
Keywords: محاسبات اولیه اول; First-principle calculations; Hydrogenated graphene; Structural properties; Electronic properties; Optical properties; Thermal properties;
Keywords: محاسبات اولیه اول; Arsenene; Dirac material; Surface regulation; Electronic structure; First-principle calculations;
Keywords: محاسبات اولیه اول; Aluminene; Two-dimensional materials; Structural stability; First-principle calculations;
Keywords: محاسبات اولیه اول; First-principle calculations; Equilibrium fractionation; Ca isotopes; Opx and cpx;
Keywords: محاسبات اولیه اول; Phosphorene; Nanoribbon; Mobility; Strain; Edge passivation; First-principle calculations
Keywords: محاسبات اولیه اول; Phosphorene; Nanoribbon; Li-ion batteries; First-principle calculations;
Keywords: محاسبات اولیه اول; Kubas-like interaction; H2 storage; First-principle calculations
Keywords: محاسبات اولیه اول; Germanium carbon; Hardness; Optical gap; Nitrogen incorporation; Antireflective coatings; Protective coatings; First-principle calculations; Sputtering
Keywords: محاسبات اولیه اول; First-principle calculations; Spintronics; Half-metallic ferromagnetism; V- and Cr-doped AlP;
Keywords: محاسبات اولیه اول; Tetrahedrite; First-principle calculations; Thermoelectric properties; Finite-element method; Module; Output power;
Keywords: محاسبات اولیه اول; Boron nitride; First-principle calculations; Material science; Nitrides; Nanostructures;
Keywords: محاسبات اولیه اول; Copper nanowire; Carbon nanotube; Electronic structures; First-principle calculations
Keywords: محاسبات اولیه اول; First-principle calculations; Yne-diamond; Semimetallicity; Superhardness; High tensile strength
Keywords: محاسبات اولیه اول; Grain boundary; Two dimensional material; Hybrid material; Dislocations; First-principle calculations;
Keywords: محاسبات اولیه اول; Graphene; Molecular magnetism; First-principle calculations;
Keywords: محاسبات اولیه اول; First-principle calculations; Ge atomic cluster; Li alloying; Electronic structure
Adsorption of lithium polysulfides on an anatase (1â¯0â¯1) and an α-Al2O3 (0â¯0â¯0â¯1) surface under external electric field with first principles calculations
Keywords: محاسبات اولیه اول; LiS batteries; Electric field; Adsorption energy; Anatase; α-Al2O3; First-principle calculations;
Pressure dependence of effective Coulomb interaction parameters in BaFe2As2 by first-principle calculation
Keywords: محاسبات اولیه اول; First-principle calculations; Effective onsite coulomb interactions; cRPA method; BaFe2As2; Pressure effects;
Lattice thermal conductivity and bandgap engineering of a three-dimensional sp2-hybridized Dirac carbon material: HS-C48
Keywords: محاسبات اولیه اول; Dirac fermions; First-principle calculations; Carbon materials; Thermal conductivity; Bandgap engineering; 00-01; 99-00;
Uncovering a new quasi-2D CuO2 plane between the YBa2Cu3O7 and CeO2 buffer layer of coated conductors
Keywords: محاسبات اولیه اول; YBCO coated conductors; Quasi-2D CuO2 plane; YBa2Cu3O7/CeO2 interface; Molecular dynamics; First-principle calculations;
Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Zâ¯=â¯P, As, Sb, Bi)
Keywords: محاسبات اولیه اول; Fully compensated ferrimagnetism; Semiconductor; Heusler compounds; First-principle calculations;
Physical properties of cubic BaGeO3 perovskite at various pressure using first-principle calculations for energy renewable devices
Keywords: محاسبات اولیه اول; Semiconductors; First-principle calculations; Energy renewable devices; Thermal conductivity;
Novel insights into adsorption mechanism of benzohydroxamic acid on lead (II)-activated cassiterite surface: An integrated experimental and computational study
Keywords: محاسبات اولیه اول; Cassiterite; Flotation; Adsorption mechanism; Density functional theory; First-principle calculations;
First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys
Keywords: محاسبات اولیه اول; First-principle calculations; Electronic structure; Heusler alloy; Half-metallic;
Interlayer coupling effects on electronic properties of the phosphorene/h-BN van der Walls heterostructure: A first principles investigation
Keywords: محاسبات اولیه اول; Phosphorene; h-BN; vdW heterostructure; Electronic properties; First-principle calculations;
Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure
Keywords: محاسبات اولیه اول; Adsorption; Boron nitride; Electronic structure; First-principle calculations; Tungsten disulfide; Van der Waals;
Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle
Keywords: محاسبات اولیه اول; High-entropy alloys; Mechanical performance; First-principle calculations;
Origin of efficient oxygen reduction reaction on Pd monolayer supported on Pd-M (M=Ni, Fe) intermetallic alloy
Keywords: محاسبات اولیه اول; First-principle calculations; Oxygen reduction reaction; Intermetallic alloy; Surfaces;
DFT study on bimetallic Pt/Cu(1â¯1â¯1) as efficient catalyst for H2 dissociation
Keywords: محاسبات اولیه اول; CO poison; Bimetallic alloy; First-principle calculations; Surfaces;
Enhanced optical absorption in visible range in Mn doped AlP: A density functional theory study
Keywords: محاسبات اولیه اول; Magnetic materials; First-principle calculations; Magneto-optical properties;
Green and efficient exfoliation of ReS2 and its photoelectric response based on electrophoretic deposited photoelectrodes
Keywords: محاسبات اولیه اول; Mixed-solvent; ReS2; Electrophoretic deposition; Photoelectric response; First-principle calculations;
Interplay between potassium doping and bandgap profiling in selenized Cu(In,Ga)Se2 solar cells: A functional CuGa:KF surface precursor layer
Keywords: محاسبات اولیه اول; Cu(In; Ga)Se2; K doping; Ga grading; EXAFS; First-principle calculations; notch structure;
A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application
Keywords: محاسبات اولیه اول; Qubit; Defect; First-principle calculations; Spin coherence time;
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods
Keywords: محاسبات اولیه اول; Layered rare earth borocarbide; Electronic structure; Ideal strength; First-principle calculations;
Explorations on TiOsX (X=B, C, N, O and Si) alloys for potential superhard materials from first-principle calculation
Keywords: محاسبات اولیه اول; TiOs alloy; Superhard materials; First-principle calculations; Elastic anisotropy; Thermal conductivity;
The reversible hydrogen storage abilities of metal Na (Li, K, Ca, Mg, Sc, Ti, Y) decorated all-boron cage B28
Keywords: محاسبات اولیه اول; Hydrogen storage; Density functional theory; First-principle calculations;
A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn2ZnMg inverse Heusler compound
Keywords: محاسبات اولیه اول; Fully-compensated ferrimagnetic spin-gapless semiconductors; Inverse Heusler alloy; First-principle calculations; Uniform strain;
Layer effect on catalytic activity of Pd-Cu bimetal for CO oxidation
Keywords: محاسبات اولیه اول; CO oxidation; Bimetallic alloy; Layer effect; First-principle calculations; Catalytic ability;
Pressure effect on the mechanical, electronic and thermodynamic properties of Ba2Bi3: First-principle calculations
Keywords: محاسبات اولیه اول; Ba2Bi3 superconductor; Mechanical properties; Electronic properties; Thermodynamic properties; First-principle calculations;
Concentration effect on equilibrium fractionation of Mg-Ca isotopes in carbonate minerals: Insights from first-principles calculations
Keywords: محاسبات اولیه اول; First-principle calculations; Concentration effect; Equilibrium fractionation; Mg-Ca isotopes; Carbonates;
Thermodynamic assessment of the Na-O and Na-U-O systems: Margin to the safe operation of SFRs
Keywords: محاسبات اولیه اول; CALPHAD; Sodium-oxygen system; Sodium-uranium-oxygen system; Differential Scanning Calorimetry; First-principle calculations; Quasi-harmonic model;
First-principle calculations of the structural, elastic and bonding properties of Cs2NaLnCl6 (Ln=La-Lu) cubic elpasolites
Keywords: محاسبات اولیه اول; First-principle calculations; Lanthanides; Structural and elastic properties;
Metallic impurities induced electronic transport in WSe2: First-principle calculations
Keywords: محاسبات اولیه اول; First-principle calculations; WSe2; Metallic impurity; Electronic transport;
Prediction of half-metallic properties for the AMnSe2 (A=Rb, Cs) compounds from first-principle calculations
Keywords: محاسبات اولیه اول; First-principle calculations; GGA and GGA+U; Spin-polarized; Half-metallic; Ternary chalcogenides; Elastic constants