Keywords: محاسبات ساختار الکترونیکی; Tucker-type tensor decomposition; Electronic structure calculations; Canonical decomposition; Numerical basis functions; Lossy compression;
مقالات ISI محاسبات ساختار الکترونیکی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Thermoelectric effect; Density functional theory;
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Density functional theory; Kohn-Sham equations; Finite elements; Partition of unity enrichment; Adaptive quadrature;
Keywords: محاسبات ساختار الکترونیکی; Contact electrification; Sapphire; Quartz; Electronic structure calculations;
Keywords: محاسبات ساختار الکترونیکی; Sulfamethazine; Oxidation mechanisms; Electronic structure calculations; Fukui indexes; Density Functional Theory;
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Vibrational spectroscopy; Neutral gold clusters; Covalently bonded rare-gas complexes
Keywords: محاسبات ساختار الکترونیکی; X-ray scattering; Electronic structure calculations; Electron momentum density; Density functional theory; Band structure calculations
Keywords: محاسبات ساختار الکترونیکی; Iridium carbonyl phosphine complexes; Electronic structure calculations; Ligand dissociation energies; Coupled cluster (CCSD(T)) theory; Density functional theory; Catalysis;
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Pyridone derivatives as DNA basis analogues; Tautomerism and ionized molecules; Spectroscopic parameters and ionization energies
Keywords: محاسبات ساختار الکترونیکی; Li+ microsolvation; Water; Methanol; Hydrogen bonds; Evolutionary algorithms; Electronic structure calculations;
Keywords: محاسبات ساختار الکترونیکی; Linear systems of equations; Parallel computing; Anderson extrapolation; Richardson iteration; Electronic structure calculations;
Half-metallic ferromagnetism and metal-insulator transition in Sn-doped SrRuO3 perovskite oxides
Keywords: محاسبات ساختار الکترونیکی; Half-metallic ferromagnet; Perovskite oxides; Electronic structure calculations;
Gd(Co1-xGax)2: Synthesis, crystal structures, and investigation of structural transformations and magnetic properties
Keywords: محاسبات ساختار الکترونیکی; Pesudo-binary phases; X-ray diffraction; Crystal structures; Magnetic properties; Electronic structure calculations;
Solution of the k-th eigenvalue problem in large-scale electronic structure calculations
Keywords: محاسبات ساختار الکترونیکی; Generalized eigenvalue problem; Electronic structure calculations; Spectral bisection; Lanczos method; Sparse direct linear solver;
Charge compensation mechanisms in favor of the incorporation of the Eu3+ ion into the ZnO host lattice
Keywords: محاسبات ساختار الکترونیکی; ZnO:Eu3+; Photoluminescence; Charge compensation; Electronic structure calculations; GGA+U;
Magnetic states and intervalence charge transfer of Ti and Fe defects in α-Al2O3: The origin of the blue in sapphire
Keywords: محاسبات ساختار الکترونیکی; Ti and Fe defects in Al2O3; Blue sapphire; Intervalence charge transfer; Electronic structure calculations;
GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; LS3DF; GPU;
Magnetic properties of sigma-phase FeCrX (X=Co, Ni) alloys: Experimental and theoretical study
Keywords: محاسبات ساختار الکترونیکی; Magnetism; Disorder system; Electronic structure calculations;
Cucheb: A GPU implementation of the filtered Lanczos procedure
Keywords: محاسبات ساختار الکترونیکی; GPU; Eigenvalues; Eigenvectors; Quantum mechanics; Electronic structure calculations; Density functional theory;
Structural stability and mechanical properties of Ti2AlX (XÂ =Â Hf, Re) intermetallics: A DFT study
Keywords: محاسبات ساختار الکترونیکی; Intermetallics; Ab-initio calculations; Electronic structure calculations; Mechanical properties of aluminides;
Chemical bonding and electronic-structure in MAX phases as viewed by X-ray spectroscopy and density functional theory
Keywords: محاسبات ساختار الکترونیکی; Nanolaminates; Chemical bonding; X-ray emission spectroscopy; Electronic Structure calculations; Elastic and magnetic properties; Seebeck measurements;
Site occupancies in sigma-phase Fe-Cr-X (XÂ =Â Co, Ni) alloys: Calculations versus experiment
Keywords: محاسبات ساختار الکترونیکی; Sigma phase; FeCrNi alloys; FeCrCo alloys; Electronic structure calculations; Neutron diffraction measurements;
A combined crossed molecular beams and theoretical study of the reaction CNÂ +Â C2H4
Keywords: محاسبات ساختار الکترونیکی; Reaction dynamics; Crossed molecular beam technique; Radical beams; Reactions of CN with unsaturated hydrocarbons; Chemistry of the interstellar medium; Electronic structure calculations;
Synthesis, crystal structures, and physical properties of the new Zintl phases A21Zn4Pn18 (A=Ca, Eu; Pn=As, Sb)-Versatile arrangements of [ZnPn4] tetrahedra
Keywords: محاسبات ساختار الکترونیکی; Crystal structure; Electronic structure calculations; Calcium; Europium; Antimony; Arsenic;
First principle study of the origin of the large orbital magnetic moment in α − CoV2O6
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Orbital magnetic moment; Magnetic oxide
Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect
Keywords: محاسبات ساختار الکترونیکی; Positron lifetime spectroscopy; Silicon carbide; Electronic structure calculations
Preserving the half-metallicity at the interfaces of zinc-blende MnSb/GaSb heterojunction: A density functional theory study
Keywords: محاسبات ساختار الکترونیکی; Magnetic properties; Electronic structure calculations; Half-metal; Density functional theory;
Structural, magnetic, and electronic properties of high moment FeCo nanoparticles
Keywords: محاسبات ساختار الکترونیکی; Polyol synthesis; Structural and magnetic properties; Random magnetic anisotropy; Electronic structure calculations;
First-principles simulations of vibrational states and spectra for H5+ and D5+ clusters using multiconfiguration time-dependent Hartree approach
Keywords: محاسبات ساختار الکترونیکی; Vibrational quantum dynamics; Potential energy surfaces; Electronic structure calculations
The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation
Keywords: محاسبات ساختار الکترونیکی; Nonlinear optical materials; Electronic structure calculations; Electro-optic modulation; Lindqvist POM; Inorganic-organic hybrid compounds; DFT
The RELixSn2 (RE=La–Nd, Sm, and Gd; 0≤x<1) series revisited. Synthesis, crystal chemistry, and magnetic susceptibilities
Keywords: محاسبات ساختار الکترونیکی; Crystal structure; Single-crystal X-ray diffraction; Electronic structure calculations; Lanthanides; Lithium; Tin
The layered antimonides RELi3Sb2 (RE=Ce-Nd, Sm, Gd-Ho). Filled derivatives of the CaAl2Si2 structure type
Keywords: محاسبات ساختار الکترونیکی; Crystal structure; Single-crystal X-ray diffraction; Electronic structure calculations; Lanthanides; Lithium; Antimony;
Calcium substitution in rare-earth metal germanides with the hexagonal Mn5Si3 structure type. structural characterization of the extended series RE5-xCaxGe3 (RE=Rare-earth metal)
Keywords: محاسبات ساختار الکترونیکی; Crystal structure; Single-crystal X-ray diffraction; Electronic structure calculations; Lanthanides; Germanium; Calcium;
Localized electronic states induced by oxygen vacancies on anatase TiO2 (101) surface
Keywords: محاسبات ساختار الکترونیکی; Titanium dioxide; Oxygen vacancies; Density functional calculations; Self-interaction corrections; Electronic structure calculations; Photocatalysis;
Theoretical investigations of BBS (singlet)âBSB (triplet) transformation on a potential energy surface obtained from neural network fitting
Keywords: محاسبات ساختار الکترونیکی; B2S; Electronic structure calculations; Feed-forward neural network; Symmetry exchange; Potential energy surface; Molecular dynamics;
First principles study of the spontaneous electric polarization in Ga2−xFexO3Ga2−xFexO3
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Electric polarization; Multiferroic
Determination of a new structure type in the Sc-Fe-Ge-Sn system
Keywords: محاسبات ساختار الکترونیکی; Tin flux; Disordered systems; X-ray diffraction; Electronic structure calculations;
Insights into the isomerization of xylose to xylulose and lyxose by a Lewis acid catalyst
Keywords: محاسبات ساختار الکترونیکی; Aldose–ketose isomerization; Epimerization; Electronic structure calculations; Hydride transfer; Xylose; Xylulose; Lyxose; Biomass
Crystal and electronic structures of the new quaternary RCr3Si2C (R=Y, Gd–Tm, Lu, U) compounds
Keywords: محاسبات ساختار الکترونیکی; R–Cr–Si–C quaternary system; Lanthanide compound; Crystal structure; Single crystal X-ray diffraction; Electronic structure calculations
An investigation of the electronic structure of Cu2FeSn3−xTixS8 (0≤x≤3) thiospinel spin-crossover materials by X-ray absorption spectroscopy and electronic structure calculations
Keywords: محاسبات ساختار الکترونیکی; Spin-crossover transition; XANES; Electronic structure calculations; Thiospinels
Magnetic and electronic studies in the granular (Ni0.84Fe0.16)54(alumina)46 sputtered thin films
Keywords: محاسبات ساختار الکترونیکی; Granular alloy; Magnetization; Spin waves; Random magnetic anisotropy; Electronic structure calculations; Ab initio;
Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations
Keywords: محاسبات ساختار الکترونیکی; Optical properties; Density functional theory; GW approximation; Perovskite; Electronic structure calculations;
Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations
Keywords: محاسبات ساختار الکترونیکی; Diagonalization; Eigenvalues; Electronic structure calculations; Mixed precision; Conjugate gradient method;
Low-lying states of HfS+ and the ionization energy of HfS
Keywords: محاسبات ساختار الکترونیکی; Hafnium sulfide; Photoelectron spectroscopy; Ionization energy; Electronic structure calculations;
A theoretical characterization of multiple isomers of the He2I2 complex
Keywords: محاسبات ساختار الکترونیکی; Van der Waals clusters; Electronic structure calculations; Potential energy surfaces; Quantum bound state calculations;
Atomic site preferences and its effect on magnetic structure in the intermetallic borides M2Fe(Ru0.8T0.2)5B2 (M=Sc, Ti, Zr; T=Ru, Rh, Ir)
Keywords: محاسبات ساختار الکترونیکی; Electronic structure calculations; Site preference; Intermetallic borides;
Eleven new compounds in the RE–Cd–Ge systems (RE=Pr, Nd, Sm, Gd–Yb; Y): Crystal chemistry of the RE2CdGe2 series
Keywords: محاسبات ساختار الکترونیکی; Polar intermetallics; Crystal structure; Single-crystal X-ray diffraction; Electronic structure calculations
Synthesis and structural characterization of the ternary Zintl phases AE3Al2Pn4 and AE3Ga2Pn4 (AE=Ca, Sr, Ba, Eu; Pn=P, As)
Keywords: محاسبات ساختار الکترونیکی; Crystal structure; Single-crystal X-ray diffraction; Electronic structure calculations; Zintl phases.
Proton exchange in acid-base complexes induced by reaction coordinates with heavy atom motions
Keywords: محاسبات ساختار الکترونیکی; Proton exchange reactions; Acid-base complexes; Atmospheric acid-base complexes; Acid-water complexes; Electronic structure calculations;
Electronic and transport properties of polycrystalline Ba8Ga15Ge31 type I clathrate prepared by SPS method
Keywords: محاسبات ساختار الکترونیکی; Clathrates; Thermoelectric properties; Electronic structure calculations;