Keywords: محاسبه ساختار الکترونیکی; Electronic structure calculation; Density functional theory; Finite element method; Isogeometric analysis;
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Keywords: محاسبه ساختار الکترونیکی; Oxysterol; Fluorescence; Electronic structure calculation; Polarizable embedding; Imaging; Intracellular transport;
Keywords: محاسبه ساختار الکترونیکی; Hybrid preconditioning; Iterative diagonalization; Ill conditioned GHEP; Steepest descent method; Electronic structure calculation;
Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
Keywords: محاسبه ساختار الکترونیکی; Electronic structure calculation; Density functional theory; Finite element method; Isogeometric analysis; 31.15.xv; 03.65.Ge; 02.70.Dh;
Electronic structure properties of new equiatomic CoCuMnZ (Z=In, Sn, Sb) quaternary Heusler alloys: An ab-initio study
Keywords: محاسبه ساختار الکترونیکی; Quaternary Heusler alloys; Electronic structure calculation; Half metallic ferromagnetism; Magnetic properties; Exchange coupling; Elastic properties;
More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT
Keywords: محاسبه ساختار الکترونیکی; Kohn-Sham DFT; Chebyshev filtering; Electronic structure calculation; Real-space DFT;
EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications
Keywords: محاسبه ساختار الکترونیکی; Evolutionary optimization; Projector augmented wave dataset; EPAW dataset; Density functional calculation; Electronic structure calculation;
Synthesis, crystal structure and electronic structure of the binary phase Rh2Cd5
Keywords: محاسبه ساختار الکترونیکی; Intermetallics; Single crystal x-ray diffraction; Rhodium; Cadmium; Layered structure; Electronic structure calculation;
Valence band electronic structure of Nb2Pd1.2Se5 and Nb2Pd0.95S5 superconductors
Keywords: محاسبه ساختار الکترونیکی; UV photoelectron spectroscopy; Ternary superconductors; Electronic structure calculation;
Fermi surface and band structure of BiPd from ARPES studies
Keywords: محاسبه ساختار الکترونیکی; Angle resolved photoelectron spectroscopy; Electronic structure calculation; Superconductor;
First-principles investigation of the magnetic structures and pressure-induced magnetic phase transition in magnetocaloric MnRhAs
Keywords: محاسبه ساختار الکترونیکی; Magnetic ordering; Electronic structure calculation; Indirect exchange coupling; Magnetic phase transition;
Time-efficient simulations of tight-binding electronic structures with Intel Xeon PhiTM many-core processors
Keywords: محاسبه ساختار الکترونیکی; Tight-binding simulation; Electronic structure calculation; Many-core computing; Xeon PhiTM coprocessor;
Valence band electronic structure of Pd based ternary chalcogenide superconductors
Keywords: محاسبه ساختار الکترونیکی; UV photoelectron spectroscopy; Ternary chalcogenide superconductors; Electronic structure calculation;
Relative crystal stability of AlxFeNiCrCo high entropy alloys from XRD analysis and formation energy calculation
Keywords: محاسبه ساختار الکترونیکی; High entropy alloys; Electronic structure calculation; XRD; Formation energy; Chemical disorder
Induced spin polarization in Fe2VAl by substitution of Co at Fe site
Keywords: محاسبه ساختار الکترونیکی; Electronic structure calculation; Heusler alloy; Semi metallic; Half-metallicity; Magnetic moment;
Investigation of correlation effects in FeSe and FeTe by LDA + U method
Keywords: محاسبه ساختار الکترونیکی; Iron chalcogenide; Electronic structure calculation; LDA + U
Experimental and theoretical investigations for site preference and anisotropic size change of RE11Ge4In6−xMx (RE = La, Ce; M = Li, Ge; x = 1, 1.96)
Keywords: محاسبه ساختار الکترونیکی; Polar intermetallic; Single-crystal structure; Site preference; Anisotropic size change; Coloring problem; Electronic structure calculation
First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates
Keywords: محاسبه ساختار الکترونیکی; Electronic structure calculation; Thermodynamic stability; Calcium phosphate; Dopant;
Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles
Keywords: محاسبه ساختار الکترونیکی; Intermetallic; Uranium; Magnetism; Bonding; Interstitial content; DFT; Electronic structure calculation
Structural, elastic and electronic structure of LiCu2Si, LiCu2Ge and LiAg2Sn intermetallic compounds
Keywords: محاسبه ساختار الکترونیکی; Ab initio calculations; FP (L) APWÂ +Â lo method; Intermetallic compounds; Electronic structure calculation; Elastic properties; Pressure effects;
Magnetic and electronic studies of Cu80Fe5Ni15 granular ribbons
Keywords: محاسبه ساختار الکترونیکی; Granular ribbon; Magnetization; Spin-wave; Random magnetic anisotropy; Electronic structure calculation;
Contribution of core-loss fine structures to the characterization of ion irradiation damages in the nanolaminated ceramic Ti3AlC2
Keywords: محاسبه ساختار الکترونیکی; Ion irradiation; Ti3AlC2; Electron energy loss spectroscopy; X-ray absorption spectroscopy; Electronic structure calculation;
The crystal and electronic structures of the Li2−xAg1+xIn3 (x=0.05) indide
Keywords: محاسبه ساختار الکترونیکی; Intermetallic compound; Crystal structure; Single crystal X-ray diffraction; Electronic structure calculation
Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La11Li12Ge16
Keywords: محاسبه ساختار الکترونیکی; Crystal structure; Li-containing compound; Polar intermetallic; Electronic structure calculation; Chemical bonding;
A beginner's guide to the modern theory of polarization
Keywords: محاسبه ساختار الکترونیکی; Polarization; Berry phase; Electronic structure calculation
Solute–point defect interactions in bcc systems: Focus on first principles modelling in W and RPV steels
Keywords: محاسبه ساختار الکترونیکی; Solute atom; Point defect; Modelling; Microstructure; Bcc metals; Iron; Tungsten; Ab initio; Density Functional Theory; Electronic structure calculation
Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies
Keywords: محاسبه ساختار الکترونیکی; Enthalpy of formation; Heat of atomization; Electronic structure calculation;
Crystallographic, magnetic and electrical characteristics of some R5−xNi12Sn24+x intermetallics
Keywords: محاسبه ساختار الکترونیکی; Intermetallics; Stannides; Crystal structure; Magnetic properties; Electrical properties; Electronic structure calculation
Syntheses and crystal structures of RE3MnSn5−x (RE=Tm, Lu) with 3D Mn–Sn framework
Keywords: محاسبه ساختار الکترونیکی; Intermetallics; Crystal structures; Stannides; Electronic structure calculation
CuII materials-From crystal chemistry to magnetic model compounds
Keywords: محاسبه ساختار الکترونیکی; Cuprates; Low dimensional; Electronic structure calculation;
Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations
Keywords: محاسبه ساختار الکترونیکی; Fuel cell; Carbon; Metal catalyst; Electronic structure calculation
Geometries and stabilities of 3d-transition metal-cation benzene complexes, M+Bzn (M = Sc-Cu, n = 1, 2)
Keywords: محاسبه ساختار الکترونیکی; Organometallics; Transition metal cation benzene complexes; Electronic structure calculation; Density functional theory; B3LYP;
Investigation of crystal structure and associated electronic structure of Sr6BP5O20
Keywords: محاسبه ساختار الکترونیکی; Phosphor; Fluorescent lamps; CRI lamps; Host material; Strontium borophosphate phosphate; Divalent europium ions; Crystal structure; Single-crystal X-ray diffraction; Synchrotron powder diffraction; Thermal expansion; Electronic structure calculation; Ban
Electronic structure calculations of acetonitrile cluster anions: Stabilization mechanism of molecular radical anions by solvation
Keywords: محاسبه ساختار الکترونیکی; Anion cluster; Electronic structure calculation; Acetonitrile cluster;
A constrained optimization algorithm for total energy minimization in electronic structure calculations
Keywords: محاسبه ساختار الکترونیکی; Electronic structure calculation; Total energy minimization; Nonlinear eigenvalue problems; Constrained optimization