Keywords: محاسبات اولیه Ab; Ab-initio calculations; DFTâ¯+â¯U; Magnetism; Pc; TCNB;
مقالات ISI محاسبات اولیه Ab (ترجمه نشده)
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Keywords: محاسبات اولیه Ab; Ab-initio calculations; 1,2,3,4 tetrahydroquinoline; Potential energy curve; Transition states; Vibrational frequencies; Hardness;
Keywords: محاسبات اولیه Ab; 32.00.00 (Atomic properties and interactions with photons); 32.10.Fn (Fine and hyperfine structures); Mo II spectrum; Fine structure; Hyperfine structure; ab-initio calculations;
Keywords: محاسبات اولیه Ab; Low-strain cathode; Lithium ion battery; Ab-initio calculations; Partial least squares regression; QSAR;
Keywords: محاسبات اولیه Ab; Perovskites; Electronic band profiles; Magnetism; Electrical resistivity; Ab-initio calculations;
Keywords: محاسبات اولیه Ab; Single-layer; Ab-initio calculations; Adsorption; Electronic structure
Keywords: محاسبات اولیه Ab; Palladium; Dislocation; Hydrogen; Ab-initio calculations; Thin films;
Keywords: محاسبات اولیه Ab; Silicene-graphene; Hydrogenation; Ab-initio calculations; Elastic constants; Mechanical stability; Sound velocities;
Keywords: محاسبات اولیه Ab; Biomaterials; Ab-initio calculations; Computer modeling and simulations; IR
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Cupperate superconductors; Twin boundary energy; Superconductivity properties
Keywords: محاسبات اولیه Ab; Porous silicon; Oxygen adsorption; Infrared spectrum; Ab-initio calculations
Keywords: محاسبات اولیه Ab; Adsorption; Alkali adatoms; Metal surface; Resonance linewidth; Ab-initio calculations;
The T phase with the V6Si5 type structure in the Mo-Si-Ti system studied by ab initio calculations and X-ray diffraction
Keywords: محاسبات اولیه Ab; Mo-Si-Ti alloys; V6Si5 structure type; Ab-initio calculations; Site occupancies; Rietveld method;
Theoretical investigation of lattice dynamics, dielectric properties, infrared reflectivity and Raman intensity spectra of Nowotny chimney-ladder semiconducting silicide Ru2Si3
Keywords: محاسبات اولیه Ab; Semiconducting silicide; Thermoelectric materials; Solar cell materials; Ab-initio calculations;
First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds
Keywords: محاسبات اولیه Ab; Shape memory alloys; Martensitic transformation; Magnetic properties; Ab-initio calculations;
Effects of ternary element additions on the generalized-stacking fault energy of Ti5Si3 in prismatic {11¯00}[0001] slip system: A first-principles study
Keywords: محاسبات اولیه Ab; Intermetallics; Brittleness and ductility; Electronic structure; Planar faults; Ab-initio calculations;
Effect of B doping on phase transition and magnetic properties of Mn50Ni40In10-xBx: Experimental and theoretical investigation
Keywords: محاسبات اولیه Ab; Magnetic alloys; Ab-initio calculations; Electronic structure; Magnetic structure;
Cr3 Triangles induced competing magnetic interactions in the new metal boride TiCrIr2B2: An NMR and DFT study
Keywords: محاسبات اولیه Ab; Borides; Magnetic materials; ab-initio calculations; NMR;
Distinct magnetic responses under hydrostatic pressure in Mn-Ga phase with variant crystallographic structure
Keywords: محاسبات اولیه Ab; Functional alloys; Magnetic properties; Anisotropy; ab-initio calculations; Electron microscopy(Transmission);
Ab-initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al
Keywords: محاسبات اولیه Ab; Pt3Al; Elastic properties; Debye temperature; Ab-initio calculations;
Ab initio study of structural and electronic properties of SinC5-nH8 (nâ¯=â¯0-5) series: Probing the 2D to 3D structural transition
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Structural stability; 2D-3D transition; Chemical bonding;
Electronic structure, bonding behavior and optical properties of (HfC)mAl4C3 (mâ¯=â¯1, 2, 3) carbides
Keywords: محاسبات اولیه Ab; Carbides; ab-initio calculations; Electronic structure; Bonding behavior; Optical properties;
The E3Σ1+ (63S1) â A3Î 0+(53P1) transition in CdAr revisited: The spectrum and new analysis of the E3Σ1+ Rydberg state interatomic potential
Keywords: محاسبات اولیه Ab; Optical-optical double resonance (OODR) method; van der Waals CdAr complex; Rydberg electronic state; Resolved rotational structure; ab-initio calculations;
High pressure stability of lithium metatitanate and metazirconate: Insight from experiments & ab-initio calculations
Keywords: محاسبات اولیه Ab; Breeder material; X-ray diffraction; High pressure; Ab-initio calculations;
Ab-initio investigation of structure and mechanical properties of PtAlTM ternary alloy
Keywords: محاسبات اولیه Ab; Thermal barrier coating; Pt-Al ternary alloy; Crystal structure; Mechanical properties; Ab-initio calculations;
Atomic cluster structures, phase stability and physicochemical properties of binary Mg-X (X= Ag, Al, Ba, Ca, Gd, Sn, Y and Zn) alloys from ab-initio calculations
Keywords: محاسبات اولیه Ab; Mg-based alloys; Atomic cluster structures; Phase stability; Physicochemical property; Ab-initio calculations;
Quantification of gas phase hydrogen peroxide and methyl peroxide in ambient air: Using atmospheric pressure chemical ionization mass spectrometry with O2â, and O2â(CO2) reagent ions
Keywords: محاسبات اولیه Ab; Chemical ionization mass spectrometry (CIMS); ab-initio calculations; Hydrogen peroxide (H2O2); Methyl peroxide (CH3OOH);
Alloying effect on phase stability, elastic and thermodynamic properties of Nb-Ti-V-Zr high entropy alloy
Keywords: محاسبات اولیه Ab; High entropy alloy; Elastic properties; Phase stability; Thermodynamic properties; ab-initio calculations;
Theoretical investigation of structural, electronic and optical properties of (BeS)1/(BeSe)1, (BeSe)1/(BeTe)1 and (BeS)1/(BeTe)1 superlattices under pressure
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Superlattices; Electronic properties; Optical properties;
Convergence study of the ab-initio calculated quadratic magneto-optical spectra in bcc Fe
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Quadratic MOKE spectroscopy;
Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Half-metallic spinel oxides; Magnetic properties; Thermoelectric properties;
Insight into the oxidation mechanism of MoSi2: Ab-initio calculations
Keywords: محاسبات اولیه Ab; MoSi2; Oxidation mechanism; Oxidation resistance; Ab-initio calculations;
Influence of Cr3+ doping on the enhanced dielectric and nonlinear optical features of pyroelectric Pb5Ge3O11 single crystals
Keywords: محاسبات اولیه Ab; Oxides; Non-linear optics; Ab-initio calculations; Ferroelectrics; Germanates;
Structural, elastic and electronic properties of transition metal carbides ZnC, NbC and their ternary alloys ZnxNb1âxC
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Elastic properties; Ternary alloy; Electronic properties; Transition metals;
Sev and pcu topological nets in one-pot newly synthesized mixed-ligand imidazole-containing Cu(II) coordination frameworks: Crystal structure, intermolecular interactions, theoretical calculations, magnetic behavior and biological activity
Keywords: محاسبات اولیه Ab; Coordination networks; Imidazole-based copper complexes; One-pot synthesis; Crystal structure; Hirshfeldsurface analysis; Topological analysis; Ab-initio calculations; Magnetic properties; Biological properties;
High selectivity of N-doped ZnO nano-ribbons in detecting H2, O2 and CO2 molecules: Effect of negative-differential resistance on gas-sensing
Keywords: محاسبات اولیه Ab; 77.55.hf; 68.43.-h; 68.43.Bc; 68.43.Mn; ZnO; Chemisorption and physisorption; Ab-initio calculations; Adsorption kinetics;
High-throughput estimation of planar fault energies in A3B compounds with L12 structure
Keywords: محاسبات اولیه Ab; Stacking fault energy; Superalloys; Antiphase boundaries; Ab-initio calculations; High-throughput computation;
Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates
Keywords: محاسبات اولیه Ab; High-pressure; Orthovanadates; Phase transitions; X-ray diffraction; Raman scattering; Optical absorption; Ab-initio calculations; Zircon; Scheelite; Fergusonite; Monazite;
Structural, electronic and magnetic properties of CoFeTiGa1âxSbx compounds
Keywords: محاسبات اولیه Ab; Functional alloys; Ab-initio calculations; Magnetic applications;
Compressibility study of UIr2
Keywords: محاسبات اولیه Ab; Intermetallics; Phase transition; Ab-Initio calculations; Diffraction (x-ray);
Atomic ordering and magnetic properties of quaternary Heusler alloys NiCuMnZ (Z=In, Sn, Sb)
Keywords: محاسبات اولیه Ab; Magnetic alloys; Electronic structure; Magnetic properties; Anti-site; Ab-initio calculations;
Competition of XA and L21B ordering in Heusler alloys Mn2CoZ (ZÂ =Â Al, Ga, Si, Ge and Sb) and its influence on electronic structure
Keywords: محاسبات اولیه Ab; Magnetic alloys; Electronic structure; Phase stability; Ab-initio calculations;
Ab initio study of (Fe, Ni) doped GaAs: Magnetic, electronic properties and Faraday rotation
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Density of state (DOS); Akai-KKR-CPA method; GGA approximation; Magneto-optical property;
A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
Keywords: محاسبات اولیه Ab; Intermetallic compounds; Ab-initio calculations; High pressure; Electronic structure;
Site preference, electronic structure and possible martensitic transformation in Heusler alloys Ni2CoZ (ZÂ =Â Al, Ga, In, Si, Ge, Sn, Sb)
Keywords: محاسبات اولیه Ab; Magnetic alloys; Electronic structure; Martensitic transformation; Ab-initio calculations;
Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations
Keywords: محاسبات اولیه Ab; Titanium aluminides, based on TiAl; Oxidation; Ab-initio calculations; Phase interfaces;
DFTÂ +Â U studies of triclinic phase of BiNiO3 and La-substituted BiNiO3
Keywords: محاسبات اولیه Ab; Density functional theory; Ab-initio calculations; Electronic structure of compounds; Crystal structure; Magnetic structure; Perovskite oxides;
First principle investigation of structural, electronic and magnetic properties of cubic Cd0.9375TM0.0625S (TM=Ni, Co and Fe)
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Diluted magnetic semiconductor; Half-metallic ferromagnetism; Electronic structure; Magnetic properties;
First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics
Keywords: محاسبات اولیه Ab; Lanthanide-Gold intermetallics; Electronic band profiles; Magnetic properties; Chemical bonding, cohesive energies; Ab-initio calculations;
Martensitic transformation and magnetism in Ni and Fe-rich compositions of Ni-Fe-Ga shape memory alloys
Keywords: محاسبات اولیه Ab; Ab-initio calculations; Magnetic shape memory alloys; Martensite transformation; Curie temperature;