Keywords: اصل اول; Nanocomposties; Optical properties; Molybdenum; Doped; Bi2WO6; Photocatalysis; First-principle; Charge transfer; Li ion batteries; Electrodes;
مقالات ISI اصل اول (ترجمه نشده)
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Keywords: اصل اول; Graphene; Oxocarbon molecule; Lennard-Jones potential; First-principle; Li-ion battery;
Keywords: اصل اول; Near-field thermal radiation; Photonic crystals; Finite-difference time-domain; First-principle; Cluster computing; Meshed structures;
Keywords: اصل اول; ABO2; First-principle; Photocatalysis; Band gap;
Keywords: اصل اول; Solid oxide fuel cells; Carbon deposition; Cell regeneration; Carbon elimination; First-principle;
Keywords: اصل اول; Fused silica; First-principle; Irradiation; Impurity; Laser-induced damage;
Keywords: اصل اول; Copper; Crystal face; Corrosion; First-principle;
Keywords: اصل اول; Ferroelectric thin film; Dead layer; Interface modification; First-principle;
Keywords: اصل اول; First-principle; Nitrogen group elements; Nano-ribbons; Edge state;
Keywords: اصل اول; Armchair graphene nanoribbon; Shear strain; First-principle
Keywords: اصل اول; Composite multiferroic; Magnetoelectric coupling; First-principle
Keywords: اصل اول; Small box; FFT; Coulomb; Large scale; First-principle; Poisson equation; Parallel;
First principles investigation of mono-vacancy defective properties of Cr2AlC
Keywords: اصل اول; First-principle; Mono-vacancy; Migration; Conductivity; Hardness;
Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys
Keywords: اصل اول; First-principle; DFT; Electronic structure; Phonon; Elastic constant;
Adsorption characteristics of F and Cl atoms on fused silica surface defects
Keywords: اصل اول; First-principle; Adsorption; Fused silica; Surface defects;
Study on the electronic structure and optical properties of TiN films based on the first-principle
Keywords: اصل اول; TiN thin films; First-principle; Optical properties; Energy band structure; Total density of states;
Dopant segregation and CO adsorption on doped Fe3O4 (1â¯1â¯1) surfaces: A first-principle study
Keywords: اصل اول; Surface segregation; Heterocatalysis; Water-gas shift; First-principle;
Lattice thermodynamic behavior in nuclear fuel ThO2 from first principles
Keywords: اصل اول; First-principle; Thermodynamic behavior; Acoustic and optical phonon branches; Lattice thermal conductivity;
Near-IR luminescence characteristics of monovalent bismuth in Bi-doped pure silica optical fiber: First-principle study
Keywords: اصل اول; First-principle; Near-IR luminescence; Monovalent bismuth; Transition energy;
First-principle survey of structural, electronic, and optical properties of zinc-blende BxAlyGa1-x-yN quaternary alloy
Keywords: اصل اول; First-principle; Structural; Electronic; Optical; Quaternary alloy; Zinc-blende;
Li decorated Be3C2 as light-weight host material for reversible hydrogen storage
Keywords: اصل اول; Hydrogen host material; Be3C2; Lithium decoration; First-principle;
Contrastive thermoelectric properties of strained SnSe crystals from the first-principles calculations
Keywords: اصل اول; SnSe; Strain; First-principle; Thermoelectricity;
First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN
Keywords: اصل اول; First-principle; Dilute magnetic semiconductor; Transition-metal doping; Monolayer AlN;
First-principles investigation of Sn9Zn (0 0 0 1)/α-Al2O3 (0 0 0 1) interfacial adhesion
Keywords: اصل اول; First-principle; Sn9Zn (0 0 0 1)/α-Al2O3 (0 0 0 1) interface; Adhesion; Wettability; Vacancy;
Revealing the doping mechanism and effect of cobalt on the HTB-type iron fluoride: A first-principle study
Keywords: اصل اول; First-principle; Iron fluoride; Cobalt doping;
First-principle study of the lattice dynamic and thermodynamic properties of Zn-based semiconductors with wurtzite structure
Keywords: اصل اول; 6320D; 6500; 7115M; Zn-based semiconductors; Thermodynamic properties; First-principle;
Layer-controlled band alignment, work function and optical properties of few-layer GeSe
Keywords: اصل اول; GeSe; First-principle; Few-layer; Direct band gap; DFT;
Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation
Keywords: اصل اول; Stanene/ZnO heterostructure; First-principle; Tunable electronic properties; Optical properties;
The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles
Keywords: اصل اول; TaN/ReB2 multilayers; First-principle; Density functional theory; Interfacial structure; Interfacial energy; Interfacial electronic properties;
First-principle investigation on electronic structure, magnetism and multiferroicity of BiMn3Fe4O12
Keywords: اصل اول; First-principle; BiMn3Fe4O12; Multiferroic; Magnetically induced ferroelectricity;
Enhanced thermoelectric properties of the AGNR-GYNR heterojunctions
Keywords: اصل اول; ZT; Seebeck coefficient; Transmission coefficient; AGNR/GYNR heterojunction; NEGF; First-principle;
High coverage water adsorption on the CuO(111) surface
Keywords: اصل اول; Heterogeneous; Water; Adsorption; Dissociation; CuO; First-principle;
Ca-decorated borophene as potential candidates for hydrogen storage: A first-principle study
Keywords: اصل اول; Borophene; H2 storage; First-principle; Fuel battery;
High-pressure phase transitions of Cu2O
Keywords: اصل اول; Cu2O; High pressure; First-principle; Phase transition;
Possibility of gas sensor based on C20 molecular devices
Keywords: اصل اول; Molecular sensor; First-principle; Gas adsorbate; Non-equilibrium Green's function; C20 fullerene;
Electronic and magnetic properties of X-doped (X=Ni, Pd, Pt) WS2 monolayer
Keywords: اصل اول; Magnetic properties; Monolayer WS2; First-principle; Dilute magnetic semiconductors
Electronic and magnetic properties of a new diluted magnetic semiconductor Li(Zn,TM)As (TM:V, Cr, Mn, Fe, Co and Ni)
Keywords: اصل اول; Diluted magnetic semiconductors; Electronic structure; Magnetism mechanism; First-principle;
Effects of S and N doping on the structural, magnetic and electronic properties of rutile CrO2
Keywords: اصل اول; CrO2; Half-metallic; Magnetic properties; First-principle
Elastic and thermodynamic properties of Fe3Ga from first-principles calculations
Keywords: اصل اول; Fe3Ga; First-principle; Elastic properties; Thermodynamic properties
A DFT study on NEA GaN photocathode with an ultrathin n-type Si-doped GaN cap layer
Keywords: اصل اول; NEA GaN photocathodes; n-type GaN cap layer; first-principle;
Density functional study of O2 molecule and O atom adsorption on α-U(0 0 1) surface
Keywords: اصل اول; First-principle; α-U(0 0 1) surface; Hybridization; O atom transfer;
First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces
Keywords: اصل اول; iron sulfide; O2 adsorption; surface oxidation; first-principle;
Atomic structures and electronic properties of III-nitride alloy nanowires: A first-principle study
Keywords: اصل اول; First-principle; Atomic structures; Electronic properties; III-nitride alloy nanowires;
First principles study of structural, magnetic and electronic properties of N-doped monoclinic ZrO2
Keywords: اصل اول; Monoclinic ZrO2; Electronic structure; Magnetic properties; First-principle;
Electron ionization and spin polarization control of Fe atom adsorbed graphene irradiated by a femtosecond laser
Keywords: اصل اول; First-principle; Femtosecond laser; Graphene; Spin polarization
Research on Cs activation mechanism for Ga0.5Al0.5As(0Â 0Â 1) and GaN(0Â 0Â 0Â 1) surface
Keywords: اصل اول; First-principle; Cs adsorption; Work function; Dipole moment; Photocurrent;
First-principle study of stacking fault energy for ZnSe single crystal
Keywords: اصل اول; ZnSe crystal; Stacking fault energy; First-principle;
Possible martensitic transformation and ferrimagnetic properties in Heusler alloy Mn2NiSn
Keywords: اصل اول; Ferrimagnetism; Martensitic transformation; Heusler alloy; First-principle
Effective p-type N-doped WS2 monolayer
Keywords: اصل اول; Band structures; Monolayer WS2; First-principle; Effective p-type doping;
First-principle investigation of K–N dual-acceptor codoping for p-ZnO
Keywords: اصل اول; ZnO; p type; First-principle; Dual-acceptor; Codoping