Keywords: محاسبات C. از آغاز; D. thermodynamic properties; C. ab initio calculations
مقالات ISI محاسبات C. از آغاز (ترجمه نشده)
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Keywords: محاسبات C. از آغاز; A. Surfaces; C. Ab initio calculations; D. Magnetic properties; D. Electronic structure;
Keywords: محاسبات C. از آغاز; A. Nanostructures; C. Ab initio calculations; D. Defects; D. Electronic transport properties;
Keywords: محاسبات C. از آغاز; A. electronic materials; A. organic compounds; B. vapor deposition; C. ab initio calculations; D. electrical properties;
Keywords: محاسبات C. از آغاز; C. Ab initio calculations; D. Electronic structure
Keywords: محاسبات C. از آغاز; A. Glasses; A. Semiconductors; C. Ab initio calculations; C. Infrared spectroscopy;
Keywords: محاسبات C. از آغاز; A. Nanostructures; A. Thin films; A. Surfaces; C. Ab initio calculations; D. Electronic structure
Keywords: محاسبات C. از آغاز; A. Oxides; C. ab initio calculations; C. Neutron scattering; D. Phonons
Keywords: محاسبات C. از آغاز; A. Nanostructures; A. Surfaces; C. Ab initio calculations; C. Computer modeling and simulation;
Keywords: محاسبات C. از آغاز; A. Polymers; C. Ab initio calculations; D. Electronic structure
Keywords: محاسبات C. از آغاز; C. Ab initio calculations; D. Electronic structure;
Keywords: محاسبات C. از آغاز; C. Ab initio calculations; C. X-ray diffraction; D. Electronic structure
Electronic structure of RVO3 (R = La and Y): Effect of electron (U) and exchange (J) correlations
Keywords: محاسبات C. از آغاز; A. Oxides; C. Ab initio calculations; D. Electronic structure;
Elastic, electronic, lattice dynamical properties and electron-phonon interaction in the ternary superconductors Sr(GaGe) and Sr(GaSi) at high pressure
Keywords: محاسبات C. از آغاز; A. superconductors; C. ab initio calculations; D. elastic properties; D. electronic structure; D. phonons;
Synthesis and characterization of a copolymer involving PVK and MEH-PPV for organic electronic devices
Keywords: محاسبات C. از آغاز; A. Polymers; B. Chemical synthesis; C. Ab initio calculations; C. Optical properties;
Theoretical investigation of superconductivity in Ba(AlSn) under pressure
Keywords: محاسبات C. از آغاز; A. superconductors; C. ab initio calculations; D. elastic properties; D. electronic structure; D. phonons
Functionalization of pentagon–pentagon edges of fullerenes by cyclic polysulfides: A DFT study
Keywords: محاسبات C. از آغاز; A. Fullerenes; C. Ab initio calculations
Equation of state for technetium from X‐ray diffraction and first-principle calculations
Keywords: محاسبات C. از آغاز; A. Elements; C. High pressure; C. Ab initio calculations; C. X-ray; diffraction; D. Equation-of-state
Optimal levels of oxygen deficiency in the visible light photocatalyst TiO2−x and long-term stability of catalytic performance
Keywords: محاسبات C. از آغاز; A. Semiconductors; C. Photoelectron spectroscopy; C. Ab initio calculations; D. Electronic structure
Electronic structure, optical dielectric constant and born effective charge of EuAlO3
Keywords: محاسبات C. از آغاز; A. Optical materials; B. Sol–gel growth; C. Ab initio calculations; C. X-ray diffraction; D. Electronic structure
Electronic structure and optical properties of RbPb2Br5
Keywords: محاسبات C. از آغاز; A. Semiconductors; A. Optical materials; C. ab initio calculations; D. Electronic structure; D. Optical properties
Optical properties of titanium and iron doped 3C-SiC behaviors TB-mBJ
Keywords: محاسبات C. از آغاز; A. semiconductors; C. ab initio calculations; D. electronic structure; D. optical properties;
Structures, electronic properties and growth strategies of the Fe(ZrO2)n (n≤6) clusters: Ab initio calculations
Keywords: محاسبات C. از آغاز; A. Magnetic materials; C. Ab initio calculations; D. Adsorption; D. Growth strategies
Theoretical understanding of magnetic and electronic structures of Ti3C2 monolayer and its derivatives
Keywords: محاسبات C. از آغاز; A. Magnetic materials; C. Ab initio calculations; D. Band structures; E. First-principles methods
Structure, magnetic moments and growth strategies of the FenZr (n = 1-6) clusters
Keywords: محاسبات C. از آغاز; A. Magnetic materials; C. Ab initio calculations; D. Magnetic properties; D. Nucleation;
Elastic, electronic, lattice dynamical properties and electron-phonon interaction in the ternary superconductors Ba(GaGe) and Ba(GaSi)
Keywords: محاسبات C. از آغاز; A. Superconductors; C. Ab initio calculations; D. Elastic properties; D. Electronic structure; D. Phonons;
Free volume structure of realgar α-As4S4 by positron annihilation lifetime spectroscopy
Keywords: محاسبات C. از آغاز; A. Chalcogenides; C. Ab initio calculations; C. Positron annihilation spectroscopy; C. X-ray diffraction; D. Microstructure;
Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
Keywords: محاسبات C. از آغاز; A. Semiconductor; C. Ab initio calculations; C. Raman spectroscopy; D. Electronic structure; D. Optical properties;
First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals
Keywords: محاسبات C. از آغاز; A. Chalcopyrite; C. Electronic structure; C. Ab initio calculations; D. Optical properties
Transport properties of mixed CuAl(S1âxSex)2 as promising thermoelectric crystalline materials
Keywords: محاسبات C. از آغاز; A. Chalcogenides; Semiconductors; C. Ab initio calculations; D. Crystal structure; Transport properties;
Structural, mechanical, and electronic properties of P3m1-BCN
Keywords: محاسبات C. از آغاز; C. Ab initio calculations; D. Crystal structure; D. Elastic properties; D. Electronic structure
Electronic band structure and volume-dependent lattice dynamical properties of superconductor Sr (AlGe)
Keywords: محاسبات C. از آغاز; A. Superconductors; C. Ab initio calculations; D. Elastic properties; D. Electronic structure; D. Phonons;
Possible route to d0 magnetism in α-PbO compound
Keywords: محاسبات C. از آغاز; A. Oxides; A. Electronic materials; C. Ab initio calculations; D. Defects; D. Magnetic properties;
Structural and electronic properties of CdTe:Cl from first-principles
Keywords: محاسبات C. از آغاز; A. Semiconductors; C. Ab initio calculations; D. Defects; D. Electrical conductivity;
Improved calculation of band gap of Sr2Bi2O5 crystal using modified Becke-Johnson exchange potential
Keywords: محاسبات C. از آغاز; A. Ceramics; A. Oxides; C. Ab initio calculations; D. Electronic structure; D. Optical properties;
Structural stability in Aurivillius phases based on ab initio thermodynamics
Keywords: محاسبات C. از آغاز; A. Ceramics; A. Multilayers; C. ab initio Calculations; D. Phase equilibria; D. Thermodynamic properties
Theoretical study of the structural phase transition and elastic properties of HfN under high pressures
Keywords: محاسبات C. از آغاز; A. Inorganic compounds; C. Ab initio calculations; C. High pressure; D. Crystal structure; D. Elastic properties
Electronic charge transport through ZnO nanoribbons
Keywords: محاسبات C. از آغاز; A. Oxides; A. Nanostructures; C. Ab initio calculations; D. Electrical conductivity; D. Transport properties;
First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO
Keywords: محاسبات C. از آغاز; A. Electronic materials; C. Ab initio calculations; D. Crystal structure; D. Electrical properties;
First-principles investigation of the intrinsic defects in Ti3SiC2
Keywords: محاسبات C. از آغاز; A. Ceramics; C. Ab initio calculations; D. Crystal structure; D. Defects; D. Electrical conductivity;
Specific features of band structure and optical anisotropy of Cu2CdGeSe4 quaternary compounds
Keywords: محاسبات C. از آغاز; A. Optical materials; A. Semiconductors; B. Crystal growth; C. Ab initio calculations; D. Optical properties;
Physical properties of the cubic spinel LiMn2O4
Keywords: محاسبات C. از آغاز; A. Metals; C. Ab initio calculations; D. Electronic structure; D. Phonons; D. Thermodynamic properties
Contact potential barriers and characterization of Ag-doped composite TiO2 nanotubes
Keywords: محاسبات C. از آغاز; A. Nanostructures; C. Ab initio calculations; D. Microstructure; D. Surface properties; D. Transport properties
The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study
Keywords: محاسبات C. از آغاز; A. Nanostructures; A. Surfaces; C. Ab initio calculations; D. Electronic structure
The effect of conjugation length distribution on the properties of modified PPV
Keywords: محاسبات C. از آغاز; A. Organic compound; A. Polymers; C. Ab initio calculations; D. Luminescence;
Atomistic mechanism of α-β phase transition in vanadium pentoxide
Keywords: محاسبات C. از آغاز; A. Oxides; C. ab initio calculations; D. Crystal structure; D. Phase transitions;
Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1−XTe
Keywords: محاسبات C. از آغاز; A. Semiconductors; C. Ab initio calculations; D. Thermodynamic properties
Energy convexity as a consequence of decoherence and pair-extensive interactions in many-electron systems
Keywords: محاسبات C. از آغاز; C. Ab initio calculations; D. Electronic structure;
Aluminum nitride graphene for DMMP nerve agent adsorption and detection
Keywords: محاسبات C. از آغاز; A. Nanostructures; C. Ab initio calculations; D. Adsorption; D. Electrical properties;
Rational design and characterization of high-efficiency planar A–π–D–π–A type electron donors in small molecule organic solar cells: A quantum chemical approach
Keywords: محاسبات C. از آغاز; A. Organic compounds; C. Ab initio calculations; D. Electronic structure; D. Optical properties