Keywords: محاسبات اولیه ابتدائی; Oxides; Ab initio calculations; Elastic properties; Mechanical properties
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Keywords: محاسبات اولیه ابتدائی; Ab initio calculations; Point defects; Stacking faults; Dislocation loops; Zirconium
Keywords: محاسبات اولیه ابتدائی; Organic compounds; Ab initio calculations; Computer modelling and simulation; Corrosion
Keywords: محاسبات اولیه ابتدائی; Ab initio calculations; Density functional theory; Potential energy surface; Reaction path; Valley-ridge inflection point;
Keywords: محاسبات اولیه ابتدائی; Lignans; Hydroxymatairesinol; Chiral 1,4-diol; Asymmetric catalysis; Ab initio calculations;
Keywords: محاسبات اولیه ابتدائی; Polypyrrole; Biosensors; Conducting polymers; Fukui index; Ab initio calculations;
Keywords: محاسبات اولیه ابتدائی; Zinc oxide films; Chemical synthesis; 1D nanostructures; Ab initio calculations;
Keywords: محاسبات اولیه ابتدائی; Cadmium clusters; Lennard-Jones; Isomers; Seed; Ab initio calculations;
Keywords: محاسبات اولیه ابتدائی; Nucleic acid bases; (Hyper)polarizabilities; NLO properties; Ab initio calculations; DFT calculations; Solvent effects;
Keywords: محاسبات اولیه ابتدائی; Theoretical spectroscopy; Ab initio calculations; Optical properties; Density Functional Theory; Many body;
Keywords: محاسبات اولیه ابتدائی; NiHx; Metal hydrides; Stoner model; Ferromagnetic nickel; Interstitial hydrogen; ab initio calculations
Keywords: محاسبات اولیه ابتدائی; Semiconductors; Ab initio calculations; Magnetic properties; Optical properties
Ab initio study of the theoretical strength and magnetism of the FeâPd, FeâPt and FeâCu nanocomposites
Keywords: محاسبات اولیه ابتدائی; Nanocomposites; Ab initio calculations; Theoretical strength; Magnetism;
Conductive CaSi2 transparent in the near infra-red range
Keywords: محاسبات اولیه ابتدائی; Calcium disilicide; Double heterostructures; Ab initio calculations; Electronic band structure; Optical and transport properties; A gap-less semiconductor; Infra-red transparency;
Insight into the structural, elastic and electronic properties of tetragonal inter-alkali metal chalcogenides CsNaX (X=S, Se, and Te) from first-principles calculations
Keywords: محاسبات اولیه ابتدائی; Ternary inter-alkali metal chalcogenides; Ab initio calculations; Elastic properties; Electronic properties;
Elastic and thermodynamic properties of α-Bi2O3 at high pressures: Study of mechanical and dynamical stability
Keywords: محاسبات اولیه ابتدائی; Oxides; Ab initio calculations; High pressure; Elastic properties; Thermodynamic properties;
First-principles study of electronic structure and Fermi surface in semimetallic YAs
Keywords: محاسبات اولیه ابتدائی; Electronic-structure; Fermi surface; Quantum oscillations; Large magnetoresistance; Ab initio calculations;
Nanometer-thick films produced in H irradiated Fe-Cr alloy
Keywords: محاسبات اولیه ابتدائی; Irradiation induced precipitation; Constrained phase; Hydride; Steel; Ab initio calculations;
Electronic structure of graphene- and BN-supported phosphorene
Keywords: محاسبات اولیه ابتدائی; ab initio calculations; Phosphorene-graphene; Phosphorene-BN; Heterostructure; Band gap;
Reorientation-effect measurement of the first 2+ state in 12C: Confirmation of oblate deformation
Keywords: محاسبات اولیه ابتدائی; Reorientation effect; Spectroscopic quadrupole moment; Ab initio calculations; Nuclear polarizability;
Soft-phonon dynamics of the thermoelectric β-SnSe at high temperatures
Keywords: محاسبات اولیه ابتدائی; Inelastic neutron scattering; Phonons; Phase transitions; Ab initio calculations;
Ab initio calculations for the polar (0â¯0â¯1) surfaces of YAlO3
Keywords: محاسبات اولیه ابتدائی; Ab initio calculations; B3LYP; YAlO3; (0â¯0â¯1) Surfaces; Surface energies;
Spectroscopic evidence of weak complex formation between N,N-dimethylformamide and fluoroform in the gas phase
Keywords: محاسبات اولیه ابتدائی; FTIR spectroscopy; N,N-dimethylformamide; Fluoroform; Gas phase; Relative stability; ab initio calculations;
Hydrogen trapping in carbon supersaturated 뱉iron and its decohesion effect in martensitic steel
Keywords: محاسبات اولیه ابتدائی; Hydrogen embrittlement; Dual-phase steel; Martensite; Ferrite; Ab initio calculations;
High level ab initio thermochemistry of XeF radical
Keywords: محاسبات اولیه ابتدائی; Xenon monofluoride; Ab initio calculations; Standard enthalpy of formation; Bond dissociation energy; Coupled clusters theory;
Structures and bonding properties of PdnC2â/0 (nâ¯=â¯1-7) clusters
Keywords: محاسبات اولیه ابتدائی; Structural evolution; Bonding properties; Ab initio calculations; Simulated photoelectron spectroscopy;
Effect of hydrogen coverage on hydrogenation of o-cresol on Pt(111)
Keywords: محاسبات اولیه ابتدائی; Hydrogenation; o-Cresol; Platinum catalyst; Ab initio calculations; Hydrogen coverages; Reaction and activation energies;
Cryosolution infrared study of hydrogen bonded halothane acetylene complex
Keywords: محاسبات اولیه ابتدائی; FTIR cryospectroscopy; Halothane; Acetylene; H - bond; Ab initio calculations; Anharmonicity;
Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study
Keywords: محاسبات اولیه ابتدائی; Fe4N compound; Ab initio calculations; Electronic and magnetic properties; Monte Carlo simulation; Transition temperatures; Magnetic hysteresis cycle;
The intrinsic low lattice thermal conductivity in the rock salt SnSe
Keywords: محاسبات اولیه ابتدائی; The rock salt SnSe; Ab initio calculations; Boltzmann transport equation; Thermal conductivity; Thermal transport properties;
Experimental and theoretical thermodynamic properties of RS-(±)- and S-(+)-mandelic acids
Keywords: محاسبات اولیه ابتدائی; Mandelic acid; Enantiomers; Racemic form; Combustion calorimetry; Transpiration method; Vapor pressure measurements; Enthalpy of formation; Enthalpy of fusion; Thermodynamic properties; Ab initio calculations;
Boron fullerenes, Bn (n=20, 30, 38, 40, 50, 60): First principle calculations of electronic and optical properties
Keywords: محاسبات اولیه ابتدائی; Borofullerenes; Semiconductors; ab initio calculations; Absorption spectra; Exciton;
Electronic structure and basic optical constants of TlHgBr3: Density functional theory calculations
Keywords: محاسبات اولیه ابتدائی; Semiconductors; Optical materials; ab initio calculations; Electronic structure; Optical properties; X-ray photoelectron spectroscopy;
Microstructures and thermodynamic properties of high-entropy alloys CoCrCuFeNi
Keywords: محاسبات اولیه ابتدائی; High entropy alloys; Microstructure; Thermodynamic modeling; Ab initio calculations; Solidification process simulation;
The electronic structure and room temperature ferromagnetism in non-magnetic element X (Xâ¯=â¯Al, Mg and Li) doped SrSnO3 from hybrid functional calculations
Keywords: محاسبات اولیه ابتدائی; Perovskite material; Diluted magnetic semiconductor; Ab initio calculations; Room temperature ferromagnetism;
Effect of alloying on the thermal-elastic properties of 3d high-entropy alloys
Keywords: محاسبات اولیه ابتدائی; High-entropy alloys; ab initio calculations; Curie temperature; Elastic moduli; Thermal-elastic properties;
Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods
Keywords: محاسبات اولیه ابتدائی; Mn2+; MgO; ab initio calculations; Exchange charge model;
An experimental water line list at 1950 K in the 6250-6670 cmâ1 region
Keywords: محاسبات اولیه ابتدائی; Water; Absorption; Fourier transform spectroscopy; Optical cavity; Frequency comb; ab initio Calculations;
Thermodynamic properties of S-(â)-nicotine
Keywords: محاسبات اولیه ابتدائی; Nicotine; Alkaloids; Combustion calorimetry; Transpiration method; Vapor pressure measurements; Enthalpy of formation; Thermodynamic properties; Ab initio calculations;
Prediction of site occupancy of C15 Laves phase at finite temperature based on quasi-harmonic approximation model
Keywords: محاسبات اولیه ابتدائی; Intermetallics; C15 Laves structure; Site occupancy; ab initio calculations; Quasi-harmonic approximation; Thermodynamic model;
Ab initio study of Be and Be12Ti for fusion applications
Keywords: محاسبات اولیه ابتدائی; Ab initio calculations; Beryllium; Beryllides; Hydrogen; Vacancy;
Strengthening effects of alloying elements W and Re on Ni3Al: A first-principles study
Keywords: محاسبات اولیه ابتدائی; Intermetallic compounds; Ab initio calculations; Elastic properties; Electronic structure; Thermodynamic properties;
Trapping/detrapping kinetic rates of hydrogen around a vacancy in nickel and some consequences on the hydrogen-vacancy clusters thermodynamic equilibrium
Keywords: محاسبات اولیه ابتدائی; Hydrogen; Diffusion; Trapping/detrapping kinetic rates; Vacancy formation; ab initio calculations;
A CALPHAD assessment of the Al-Mn-C system supported by ab initio calculations
Keywords: محاسبات اولیه ابتدائی; CALPHAD; Al-Mn-C; Aluminium; Manganese; Carbon; Thermodynamics; κ phase; Ab initio calculations; Density functional theory;
Investigation of the initial stages of the montmorillonite acid-activation process using DFT calculations
Keywords: محاسبات اولیه ابتدائی; Montmorillonite; Acid activation; Edge surfaces; Ab Initio calculations; Solid-State NMR;
Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite
Keywords: محاسبات اولیه ابتدائی; Clay minerals; Illite; Copper adsorption; Edge surfaces; Cu K-edge EXAFS; ab initio calculations;
Ab initio electronic structure, bonding and optical properties of two relatively new ceramics Hf2Al3C4 and Hf3Al3C5: A comparative study
Keywords: محاسبات اولیه ابتدائی; Ternary carbides; Electronic structure; Optical properties; ab initio calculations;
Manifestations of structural phase transition in ab initio molecular dynamics of (C3N2H5)2SbF5 crystal
Keywords: محاسبات اولیه ابتدائی; Insulators; Ab initio calculations; Molecular dynamics; Phase transitions;
The infrared study of fluoroformâ¯+â¯methyl fluoride mixtures in argon and nitrogen matrices. Evidence of nonlinear blue-shifting complex formation
Keywords: محاسبات اولیه ابتدائی; FTIR spectra; Fluoroform; Methyl fluoride; Ar and N2 matrices; Self-associates; Blue-shifting H - bond; Ab initio calculations; AIM;
Systematic trends in (0Â 0Â 1) surface ab initio calculations of ABO3 perovskites
Keywords: محاسبات اولیه ابتدائی; Ab initio calculations; B3PW; B3LYP; ABO3 perovskites; (0Â 0Â 1) surfaces;