Keywords: نظریه چگالی; Manganotantalite; Sulfuric acid; Ammonium fluoride; Leaching rate; Density-functional theory;
مقالات ISI نظریه چگالی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: نظریه چگالی; Oxygen reduction reaction; Single-atom nanocatalysts; PEM fuel cell; Density-functional theory; Electronic structure;
Keywords: نظریه چگالی; Silicon carbide; Mechanical properties; Thermodynamic properties; High temperature; Density-functional theory;
Keywords: نظریه چگالی; Titanium dioxide; Molybdenum disulfide; Ethanol sensor; Layer-by-layer self-assembly; Density-functional theory;
Keywords: نظریه چگالی; Band structure; Energy gap; Graphene nanoribbon; Density-functional theory; Spin-polarized edge state;
Influence of anchoring groups on single-molecular junction conductance: Theoretical comparative study of thiol and amine
Keywords: نظریه چگالی; Density-functional theory; Non-equilibrium Green's function; Molecular device; Anchoring group; Negative differential resistance;
Tuning of the electronic and transport properties of phosphorene nanoribbons by edge types and edge defects
Keywords: نظریه چگالی; Bans structures; Phosphorene nanoribbons; Negative differential resistance; Density-functional theory; Non-equilibrium Green's function;
Keywords: نظریه چگالی; Stacking-fault energy; Temperature dependence; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Photocatalysis; Solar energy conversion; Nanoelectronic devices;
Keywords: نظریه چگالی; Point defects; High-throughput; Density-functional theory; Finite-size corrections; Materials genome initiative;
Keywords: نظریه چگالی; Density-functional theory; Molecular dynamics; Amorphous silicon; Defect;
Keywords: نظریه چگالی; Adsorption; Band structure; Density-functional theory; Methane sensor;
The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes
Keywords: نظریه چگالی; Density-functional theory; Non-equilibrium Green's function; Electronic transport; Rectifying effect; Nano rectifier; Nanotube heterojunction;
Keywords: نظریه چگالی; Dye-sensitized solar cell; Level alignment; Interface; Density-functional theory; Electrolyte; Molecular dynamics;
Keywords: نظریه چگالی; Magnesium; Generalized stacking fault energy; Restoring stress; Density-functional theory; van der Waals forces;
Keywords: نظریه چگالی; Quasi-planar tetracoordinate sheet; Scandium carbide monolayer; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Crystal volume; Uncertainty quantification; Equation of state;
Keywords: نظریه چگالی; Gas adsorption; Doped bilayer graphene; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Perturbation method; Planewave approximation; Nonlinear eigenvalue problem; Post-processing;
Keywords: نظریه چگالی; Two-dimensional germanium carbide; Density-functional theory; Electronic properties; Optical properties; Bilayer GeC;
Keywords: نظریه چگالی; Molecular device; Negative differential resistance; Conductance switching; Density-functional theory; Nonequilibrium Green's functions;
Keywords: نظریه چگالی; Molecular device; Density-functional theory; Electronic transport; Switching
Keywords: نظریه چگالی; Li-ion diffusion; Li-graphite intercalation compound; Hybrid simulation; Molecular dynamics; Density-functional theory;
Keywords: نظریه چگالی; Optical properties of graphene; Electronic structure of graphene; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Bilayer graphene; Chemical doping;
Keywords: نظریه چگالی; Stress tensor; Strain derivatives; Density-functional theory; Hybrid functionals; Atom-centered basis functions;
Keywords: نظریه چگالی; Density-functional theory; Exact exchange; Hartree-Fock approximation; Hybrid functionals; Numeric atomic orbitals; All-electron; Linear scaling;
Keywords: نظریه چگالی; Density-functional theory; Electronic structure; Optical properties; Tetragonal LiIO3;
Keywords: نظریه چگالی; First-principles; Non-equilibrium Green’s-function; Density-functional theory; Carbon nanotube; Molecular diode
Keywords: نظریه چگالی; Actinides; Electronic structure; Phase stability; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Tight-binding; Carbon nanotube; Collision dynamics; Defect;
Keywords: نظریه چگالی; Density-functional theory; van der Waals interaction; Phonon dispersion; Phase diagram; Graphite;
Keywords: نظریه چگالی; Finite-range numerical atomic orbitals; Density-functional theory; Unconstrained minimization; Preconditioning; Parallel scaling;
Keywords: نظریه چگالی; Density-functional theory; Hydrogen terminated diamond surface; Hole doping;
Keywords: نظریه چگالی; Carbon nanotubes; Zigzag; Chiral; Stone-Wales defect; Density-functional theory;
Keywords: نظریه چگالی; Water; H2O; Multiphoton ionization; Density-functional theory; Orientation dependence; Orbital imaging; Ultrashort laser pulses; Time-dependent Schrödinger equation;
Keywords: نظریه چگالی; Gay-Berne potential; Quadrupole moments; Pair-correlation functions; Density-functional theory; Isotropic-nematic transition;
Keywords: نظریه چگالی; Gold; Platinum; Nanoclusters; Global optimization; Density-functional theory;
Keywords: نظریه چگالی; Third-order elastic constants; Anharmonic properties; High-entropy alloys; Density-functional theory;
Keywords: نظریه چگالی; Density-functional theory; Ferromagnetism; N-doping; π bonding
Keywords: نظریه چگالی; Au catalyst; Rutile TiO2(110); CO oxidation; Inverse catalyst; Core–shell nanoparticles; Density-functional theory
The electronic and transport properties of zigzag β-antimonene nanoribbons
Keywords: نظریه چگالی; Density-functional theory; Non-equilibrium Green's function; Z-SbNRs; Electronic and transport properties;
Candidate replacements for lead in CH3NH3PbI3 from first principles calculations
Keywords: نظریه چگالی; Density-functional theory; Organic-inorganic hybrid perovskite; Solar cell materials; Optical absorption; Electronic structure;
Photonic, spectroscopic properties and electronic structure of PTCDI-C8 organic nanostructure
Keywords: نظریه چگالی; Optical techniques; Structure analysis; Photonic properties; Electronic properties; Density-functional theory;
The TDHF code Sky3D version 1.1
Keywords: نظریه چگالی; Hartree-Fock; BCS; Density-functional theory; Skyrme energy functional; Giant resonances; Heavy-ion collisions;
Multiple spin-resolved negative differential resistance and electrically controlled spin-polarization in transition metal-doped [6]cycloparaphenylenes
Keywords: نظریه چگالی; Cycloparaphenylene; Spin-polarized transport; Negative differential resistance; Density-functional theory; Nonequilibrium Green's function;
Structural, electronic, elastic, optical and vibrational properties of MAl2O4 (M = Co and Mn) aluminate spinels
Keywords: نظریه چگالی; Spinels; Ab initio; Density-functional theory; Semiconductors;
Electronic and optical properties of hydrogenated silicon carbide nanosheets: A DFT study
Keywords: نظریه چگالی; Density-functional theory; Silicon carbide nanosheet; Hydrogen adsorption;
Study of structural, optical properties and electronic structure of PTCDI-C5 organic nanostructure
Keywords: نظریه چگالی; Organic nanostructures; Optical properties; Electrical conductivity; Electronic structure; Density-functional theory; Refractive index;
Photophysical and optical properties of 5-Bromo-2-nitropyridine organic molecule: Experiment and theory
Keywords: نظریه چگالی; Organic molecules; Photophysical properties; Electronic structure; Density-functional theory; Refractive index;