Keywords: محاسبه آب ابتدا به ساکن; Smithsonite; Zinc carbonate; Oxygen isotope fractionation; Ab-initio calculation;
مقالات ISI محاسبه آب ابتدا به ساکن (ترجمه نشده)
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Keywords: محاسبه آب ابتدا به ساکن; Aluminum; Surface segregation; Ab-initio calculation;
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Electronic structure; Elastic properties; Thermal properties;
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Diluted magnetic semiconductor; Transition metals; Electronic structure; Magnetic moment; Half-metallic character
Keywords: محاسبه آب ابتدا به ساکن; Dipole moment; Diazine; Solvatochromic shift method; Stokes shift; Ab-initio calculation; Gaussian 03;
Magnetocrystalline anisotropy of cementite pseudo single crystal fabricated under a rotating magnetic field
Keywords: محاسبه آب ابتدا به ساکن; Cementite; Hard axis; Magnetocrystalline anisotropy; ab-initio calculation;
Band gap evolution of bulk Cu3N and monolayer Cu2N under nonhydrostatic strain
Keywords: محاسبه آب ابتدا به ساکن; Copper nitride; Electronic structure; Crystal structure; Ab-initio calculation;
Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning
Keywords: محاسبه آب ابتدا به ساکن; Nanotwin-induced softening; Structure - property relation; Thermoelectric material Mg2Si; ab-initio calculation;
Structural relaxation in a Fe-based metallic glass: Changes in local structure and role of heterogeneity
Keywords: محاسبه آب ابتدا به ساکن; Metallic glasses; Annealing; Ab-initio calculation; X-ray diffraction/scattering;
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach
Keywords: محاسبه آب ابتدا به ساکن; Boron cluster; Arsenide doping; Ab-initio calculation; Electronic structure; Stability;
Strongly correlated intermetallic rare-earth monoaurides (Ln-Au): Ab-initio study
Keywords: محاسبه آب ابتدا به ساکن; Strongly correlated electron systems; Rare-earth monoaurides; Mechanical properties; Ab-initio calculation;
Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15
Keywords: محاسبه آب ابتدا به ساکن; II-VI ternary alloys; ab-initio calculation; Phase stability; High pressure; Density functional theory;
First principle calculations with SIC correction of Fe-doped CuO compound
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Fe-doped CuO; KKR-CPA; GGA; SIC correction; Half-metalicity;
Studies of electronic, magnetic and optical properties of europium nitride EuN doped with TM (Ti, V, Cr and Co): Ab-initio calculation
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; KKR-CPA; Diluted magnetic semiconductor; EuN; Half-metallic; K-edge X-ray absorption;
Phase transition and compressibility study of UOs2 under pressure
Keywords: محاسبه آب ابتدا به ساکن; Intermetallics; High pressure synthesis; Bulk modulus; X-ray diffraction; Ab-initio calculation; Charge density; Density of state;
Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
Keywords: محاسبه آب ابتدا به ساکن; Scintillator; Oxygen vacancy; Luminescence; Ab-initio calculation;
Atomistic underpinnings for growth direction and pattern formation of hcp magnesium alloy dendrite
Keywords: محاسبه آب ابتدا به ساکن; Magnesium alloy; Dendrite microstructure; Surface energy anisotropy; Ab-initio calculation; Phase-field simulation;
High blocking temperature in SnO2 based super-paramagnetic diluted magnetic semiconductor
Keywords: محاسبه آب ابتدا به ساکن; Spintronic; SnO2; Blocking temperature; Diluted magnetic semiconductor; Ab-initio calculation; Bound magnetic polaron interaction;
Electronic structure of wurtzite TlxIn1âxN alloys
Keywords: محاسبه آب ابتدا به ساکن; Semiconductor alloys; Nitrides; Electronic structure; Crystal structure; ab-initio calculation;
Monte Carlo and Ab-initio calculation of TM (Ti, V, Cr, Mn, Fe, Co, Ni) doped MgH2 hydride: GGA and SIC approximation
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; KKR-CPA; Diluted magnetic semiconductor; MgH2 and Monte Carlo simulation;
A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments
Keywords: محاسبه آب ابتدا به ساکن; Grain boundary segregation; Embrittlement; Ab-initio calculation; Surface segregation; Fracture;
First-principles study of electronic, thermoelectric and thermal properties of Sb2S3
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Electronic structure; Thermoelectric properties; Thermal properties
Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first-principles
Keywords: محاسبه آب ابتدا به ساکن; Magnetic materials; Ab-initio calculation; Electronic structure; Magnetic properties; Optical properties
Atomic relaxation, stability and electronic properties of Mg2Sn (100) surfaces from ab-initio calculations
Keywords: محاسبه آب ابتدا به ساکن; Magnesium alloy; Ab-initio calculation; Surface energy; Surface stability; Electronic properties
Na0.282V2O5: A high-performance cathode material for rechargeable lithium batteries and sodium batteries
Keywords: محاسبه آب ابتدا به ساکن; Sodium vanadates; Ab-initio calculation; Cathode; Lithium batteries; Sodium batteries;
Effect and controlling mechanism of vanadium on Fe-Al interface reaction in Al-Zn bath
Keywords: محاسبه آب ابتدا به ساکن; Hot-dip; Fe-Al reaction; Fe-Al intermetallic layers; Ab-initio calculation;
Bandgap engineering of the LuxY1âxPO4 mixed crystals
Keywords: محاسبه آب ابتدا به ساکن; Mixed crystals; LuPO4; YPO4; Thermostimulated luminescence; Ab-initio calculation; Bandgap engineering;
High spin polarization and spin splitting in equiatomic quaternary CoFeCrAl Heusler alloy
Keywords: محاسبه آب ابتدا به ساکن; 81.05.Bx; 75.47.Np; 85.75.-d; 31.15.AHeusler alloys; Half metallic ferromagnet; Spintronics; ab-initio calculation; PCAR
Structural, electronic, magnetic and thermodynamic properties of full-Heusler compound Co2VSi: Ab initio study
Keywords: محاسبه آب ابتدا به ساکن; Heusler compounds; Magnetic properties; Ab-initio calculation; Thermal properties;
Compton scattering and charge transfer in Er substituted DyAl2
Keywords: محاسبه آب ابتدا به ساکن; Intermetallic compounds; Ab-initio calculation; Electronic structure
Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Structural properties; Electronic properties; Elastic properties; Thermodynamic properties
Theoretical investigations of an influence of Ti on electronic structure and magnetic properties of half-metallic Fe2Mn1−xTixSi0.5Al0.5 alloys
Keywords: محاسبه آب ابتدا به ساکن; Spintronic; Half-metal; Electronic structure of metal and alloy; Ab-initio calculation; Magnetic property
Calculation of intermolecular potentials for H2H2 and H2O2 dimers ab initio and prediction of second virial coefficients
Keywords: محاسبه آب ابتدا به ساکن; Cross virial coefficients; Ab-initio intermolecular interaction potentials; Ab-initio calculation;
Half-metallic ferromagnetism in ordered LaBaCo2O6 and disordered La0.5Ba0.5CoO3: DFT+U study
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Ordered-disordered System; Ferromagnetism; Half-metallicity;
Synthesis, solvatochromic properties, and dipole moments of Fmoc-l-alaninol
Keywords: محاسبه آب ابتدا به ساکن; Fmoc-Ala-OH; Fmoc-l-alaninol; COMU; Dipole moment; Solvatochromic shift method; Ab-initio calculation;
Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (MÂ =Â S, Se): A first principle study
Keywords: محاسبه آب ابتدا به ساکن; Metallic; Electronic structure; Ab-initio calculation;
Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; DFT; Cr3+; SPM; KMgF3;
Stabilization of ferromagnetism in (Cr, V) co-doped ZnO diluted magnetic semiconductors
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Band structure model; Diluted magnetic semiconductor; ZnO;
Effective field theory and Ab-initio calculation of p-type (Ga, Fe)N within LDA and SIC approximation
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; KKR-CPA; GaN; Diluted magnetic semiconductor; Half-metallic; Ferromagnetic; Spintronic;
Ab-initio study of Sr-doping effects on nitric oxide adsorption on the LaO (001) surface of LaFeO3
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; (La,Sr)FeO3 surface; Oxygen vacancy adsorption energy;
Lattice distortion effect on electrical properties of GDC thin films: Experimental evidence and computational simulation
Keywords: محاسبه آب ابتدا به ساکن; Thin film; GDC; Strain; Electrical conductivity; Activation energy; Ab-initio calculation
Monensin A acid complexes as a model of electrogenic transport of sodium cation
Keywords: محاسبه آب ابتدا به ساکن; Ionophore; Cation transport; Crystal structure; Hydrogen bond; Ab-initio calculation; Molecular electrostatic potential
First-principles calculations of electronic and magnetic properties of Ni3Pd and Pd3Ni
Keywords: محاسبه آب ابتدا به ساکن; Intermetallics; Magnetic property; Ab-initio calculation; Magnetic application;
Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Cd1−xMnxTe in zinc blende phase
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; CdMnTe; Diluted magnetic semiconductor; Magnetic moment
Ab-initio study of competing magnetic configurations in cubic BiFeO3 alloys
Keywords: محاسبه آب ابتدا به ساکن; Electronic structure; Multiferroic; Ab-initio calculation; Cubic perovskite
Electronic and thermal properties of B2-type AlRE intermetallic compounds: A first principles study
Keywords: محاسبه آب ابتدا به ساکن; Intermetallics; Thermal properties; Ab-initio calculation; Electronic structure;
Exchange mechanism of half-metallic ferromagnetism of TiO2 doped with double impurities: A first-principles ASW study
Keywords: محاسبه آب ابتدا به ساکن; Impurity-doped TiO2 (rutile); Ab-initio calculation; ASW method; Band structure model; DMS; Magnetic property; Carrier-mediated ferromagnetism
First principle conductance calculation of zigzag, armchair and mixed geometries of S–6C–4H–S structures
Keywords: محاسبه آب ابتدا به ساکن; Ballistic transport; Ab-initio calculation; Molecular electronics
First principles calculations of electronic structure and magnetic properties of Cr-based magnetic semiconductors Al1−xCrxX (X=N, P, As, Sb)
Keywords: محاسبه آب ابتدا به ساکن; Ab-initio calculation; Dilute magnetic semiconductor; Magnetic moment; Hybridization
The structural, electronic, elastic, phonon, and thermodynamical properties of the SmX (X = P, Sb, Bi) compounds
Keywords: محاسبه آب ابتدا به ساکن; 62.20.D−; 63.20.D−; 65.40.−b; 71.15.Mb; 71.15.NcElastic properties; Lattice dynamics; Thermodynamical properties; Electronic band structure; Ab-initio calculation