Keywords: کارکردهای ترکیبی; Density functional theory; Metal tungstates; Band gap; Transition metals; Hybrid functionals; Hubbard U;
مقالات ISI کارکردهای ترکیبی (ترجمه نشده)
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Keywords: کارکردهای ترکیبی; Defects; Hybrid functionals; Diamond; TiO2; NV center; Water splitting;
Keywords: کارکردهای ترکیبی; Stress tensor; Strain derivatives; Density-functional theory; Hybrid functionals; Atom-centered basis functions;
Keywords: کارکردهای ترکیبی; Density-functional theory; Exact exchange; Hartree-Fock approximation; Hybrid functionals; Numeric atomic orbitals; All-electron; Linear scaling;
Keywords: کارکردهای ترکیبی; Hybrid functionals; Fermi surface; Structural stability; Electron-phonon coupling
Electronic structure and optical properties of the new β-CdCr2O4 phase
Keywords: کارکردهای ترکیبی; Mordenite half-semiconductors; Optical properties; Spinel structure; Hybrid functionals; Density functional theory;
Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach
Keywords: کارکردهای ترکیبی; DFT+U; Hybrid functionals; Light-element magnets;
A comparative study on structural and electronic properties and formation energy of bulk α-Fe2O3 using first-principles calculations with different density functionals
Keywords: کارکردهای ترکیبی; Hematite; First-principles calculations; Hybrid functionals; Energy of formation;
Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)
Keywords: کارکردهای ترکیبی; Metal/oxide interface; Oxide films; Interfacial charge transfer; Van de Waals interactions; Hybrid functionals;
Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals
Keywords: کارکردهای ترکیبی; DFT; Hybrid functionals; Coupling constants;
Theoretical analysis of the S-P bond in a family of compounds that involve a P2S2 ring: role of the PBE0-1/5 exchange-correlation functional
Keywords: کارکردهای ترکیبی; Coupled-clusters; MP2; Kohn-Sham; Hybrid functionals; Adiabatic connection;
Electronic structure and ionic diffusion of green battery cathode material: Mg2Mo6S8
Keywords: کارکردهای ترکیبی; Mg-ion batteries; First-principle calculations; Hybrid functionals; Molecular dynamics
turboTDDFT 2.0-Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Keywords: کارکردهای ترکیبی; TDDFT; Hybrid functionals; Lanczos recursion; Davidson diagonalization; Pseudo-Hermitian matrix;
On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
Keywords: کارکردهای ترکیبی; Density functional theory; Hybrid functionals; Band gap;
Modeling basic components of solid oxide fuel cells using density functional theory: Bulk and surface properties of CeO2
Keywords: کارکردهای ترکیبی; Density functional calculations; Hybrid functionals; Fuel cells; CeO2; CRYSTAL;
Libxc: A library of exchange and correlation functionals for density functional theory
Keywords: کارکردهای ترکیبی; Density functional theory; Density functionals; Local density approximation; Generalized gradient approximation; Hybrid functionals
A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate
Keywords: کارکردهای ترکیبی; Vibrational circular dichroism; DFT; Hybrid functionals; Chiral; Tetrahydro-2-furancarboxylic acid methyl ester; Infrared; Conformations; Vibrational spectra; Rotational strength; Dipole strength
Studies on the electronic structure of Ag2NiO2, an intercalated delafossite containing subvalent silver
Keywords: کارکردهای ترکیبی; Subvalent silver compound; Frustrated triangular nets; X-ray diffraction; Near edge X-ray absorption spectroscopy; Photoelectron spectroscopy; Density functional calculations; Hybrid functionals