Keywords: تقریب شیب عمومی; AC; alternating current or asymptotically correct; ADF; Amsterdam density functional; AM1; Austin model 1 semi-empirical method; au; atomic units; BBO; β-barium borate; CC; coupled-cluster; CHF; coupled Hartree-Fock; CI; configuration interaction; CNDO
مقالات ISI تقریب شیب عمومی (ترجمه نشده)
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Keywords: تقریب شیب عمومی; Compton profile; Generalized gradient approximation; Diamond; Boron nitride and Carbon nitride;
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: تقریب شیب عمومی; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: تقریب شیب عمومی; 2D; Two-Dimensional; 2DEG; Two-Dimensional Electron Gas; 2DPS; Two-Dimensionally-Periodic Slab; 3D; Three-Dimensional; AES; Auger Electron Spectroscopy; AFM; Atomic Force Microscopy; ARUPS; Angle-Resolved Ultraviolet Photoemission Spectroscopy; B3LYP; Bec
Keywords: تقریب شیب عمومی; AES; auger electron spectroscopy; AFM; atomic force microscopy; APDBs; antiphase domain boundaries; CEMS; conversion electron Mössbauer spectroscopy; CTR; crystal truncation rod; DBT; distorted bulk truncation; DFT; density functional theory; DFT+U; dens
Keywords: تقریب شیب عمومی; AP-XPS; ambient pressure x-ray photoelectron spectroscopy; AR-MSRI; angle resolved mass spectrometry of recoiled ions; DFT; density functional theory; DRS; direct recoil spectroscopy; FTIR; Fourier transform infrared spectroscopy; GGA; generalized gradien
Keywords: تقریب شیب عمومی; AA; ascorbic acid; BSE; Bovine spongiform encephalopathies; B3LYP; Becke 3 parameter Lee Yang Parr; BP86; Becke Perdew86; CD; Circular dichroism; CJD; Creutzfeldt-Jakob disease; CPMD; Car-Parrinello molecular dynamics; DFT; Density functional theory;
Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer
Keywords: تقریب شیب عمومی; DFT; density functional theory; GGA; generalized gradient approximation; BSSE; basis set superposition error; RI; resolution of identity; CNT; carbon nanotube; h-BN; hexagonal boron-nitride; SPE; single point energy; PES; potential energy surface; SW; Sto
Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)2 catalyst
Keywords: تقریب شیب عمومی; DFT; Density Functional Theory; DMC; dimethyl carbonate; DNP; doubled numerical basis set with a set of polarization functions; FID; flame ionization detector; GC-MS; gas chromatography-mass spectrometry; HDA; 1,6-hexanediamine; HDC; dimethylhexane-1,
Properties of the divalent-Yb compound YbAu2Si2 under extreme conditions
Keywords: تقریب شیب عمومی; YbAu2Si2; Valence state; High pressure; Generalized gradient approximation;
Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO2(1 1 0), n = 4, 5
Keywords: تقریب شیب عمومی; VASP; Vienna Ab-initio Simulation Package; PAW; Pseudopotential Augmented-Wave; DFT; Density Functional Theory; GGA; generalized gradient approximation; PW91; Perdew-Wang 1991; SD; total spin density; CI-NEB; climbing image nudged elastic band; MEP; Minim
Structural and dynamical properties of graphite by incorporating dispersion correction: An ab-initio study
Keywords: تقریب شیب عمومی; DFT; Generalized gradient approximation; Long range interactions; Dispersion correction; Low frequency; Graphite;
Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them
Keywords: تقریب شیب عمومی; Redox potentials; Electron transfer; Density functional theory; Band structure; Generalized gradient approximation;
Ab initio investigation of helium in Y2Ti2O7: Mobility and effects on mechanical properties
Keywords: تقریب شیب عمومی; NCs; nanoclusters; NFAs; nanostructured ferritic alloys; DFT; density functional theory; GGA; generalized gradient approximation; PBE; Perdew, Berke and Ernzerhoff;
Atomic diffusion mediated by vacancy defects in pure and transition element (TM)-doped (TMÂ =Â Ti, Y, Zr or Hf) L12 Al3Sc
Keywords: تقریب شیب عمومی; AS; antistructure sublattice mechanism; ASB; antistructure bridge mechanism; CI-NEB; climbing image nudged elastic band method; DFT; density functional theory; DOS; density of states; GGA; generalized gradient approximation; MEP; minimum energy paths; NNJ
Density functional studies of cubic elpasolites Cs2NaYX6 (X=F, Cl, Br) at ambient and elevated hydrostatic pressure
Keywords: تقریب شیب عمومی; Elpasolite; Density functional; Generalized gradient approximation; Local density approximation; Band gap; Phonon;
A first-principles comparative study of exchange and correlation potentials for ZnO
Keywords: تقریب شیب عمومی; ZnO; Density functional theory; Generalized gradient approximation; Semiconductors; Electronic structure
Ab initio calculations of structural, electronic, and optical properties of Cu2HgSnSe4
Keywords: تقریب شیب عمومی; Stannite; First-principles; Density functional theory; Generalized gradient approximation
First principles studies of band structure and electronic properties of ZnSe
Keywords: تقریب شیب عمومی; Electronic properties; Band structure; First-principles calculations; Density functional theory; Local density approximation; Generalized gradient approximation
Exploring structures, electronic and reactivity properties of Au6Hn (n = 1-12) clusters: A DFT approach
Keywords: تقریب شیب عمومی; Density Functional Theory; Generalized gradient approximation; Hydrogen adsorbed gold hexamer; Fukui functions;
Libxc: A library of exchange and correlation functionals for density functional theory
Keywords: تقریب شیب عمومی; Density functional theory; Density functionals; Local density approximation; Generalized gradient approximation; Hybrid functionals
First-principles calculation of structural, electronic, and optical properties of zinc-blende AlxGa1âxN alloys
Keywords: تقریب شیب عمومی; Optical properties; Zinc-blende; AlxGa1âxN alloy; Density functional theory; Generalized gradient approximation;
Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4
Keywords: تقریب شیب عمومی; Stannite; Density functional theory; Generalized gradient approximation;
First principles study of structural, electronic and optical properties of polymorphic forms of Rb2Te
Keywords: تقریب شیب عمومی; Rubidium tellurides; Density functional theory; Polymorphic forms of Rb2Te; Electronic properties; Optical properties; Generalized gradient approximation
Structural, mechanical, thermodynamics properties and phase transition of FeVSb
Keywords: تقریب شیب عمومی; FeVSb; Mechanical properties; Thermodynamics properties; Phase transition; Generalized gradient approximation
Density functional calculations for manganese impurity in bulk silicon material
Keywords: تقریب شیب عمومی; Density functional theory; Generalized gradient approximation; Silicon; Transition metal doping; Acceptor states
Structural, electronic, elastic properties and stabilities of hexagonal ZrNiAl alloy and its hydride ZrNiAlH0.67 under pressure
Keywords: تقریب شیب عمومی; Generalized gradient approximation; ZrNiAl and ZrNiAlH0.67; Electronic structure; Elastic properties;
Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles
Keywords: تقریب شیب عمومی; Alkali metal selenides; First-principles calculations; FP-LAPW; Electronic and optical properties; Generalized gradient approximation
Theoretical investigation of electronic structure of PbSxTe1âx and PbSexTe1âx alloys
Keywords: تقریب شیب عمومی; Density functional theory; Local density approximation; Generalized gradient approximation; Electronic structure; Alloys;
First-principles study of pressure-induced phase transition in silicon carbide
Keywords: تقریب شیب عمومی; 64.70.Kb; 62.20.Dc; 71.15.Mb; Silicon carbide; Generalized gradient approximation; Phase transition; Elastic constants;
Structural and elastic properties of MgS via first-principle calculations
Keywords: تقریب شیب عمومی; 62.20.Dc; 64.70.Kb; 71.15.MbPhase transition; Elastic properties; Generalized gradient approximation; MgS
The effect of local ordering on the structure phase transition in disordered KTa1/2Nb1/2O3 from first principles studies
Keywords: تقریب شیب عمومی; 71.15.Mb; 71.15.âm; 71.15.Ap; 71.20.âb; 71.23.âk; Density functional theory; Structure phase transition; KTa1/2Nb1/2O3; Local ordering; Generalized gradient approximation;
Ab initio study of cubic PbSxSe1âx alloys
Keywords: تقریب شیب عمومی; Density functional theory; Local density approximation; Generalized gradient approximation; Electronic structure; Alloys;
Phase transition and elastic constants of CaO from first-principle calculations
Keywords: تقریب شیب عمومی; 62.20.Dc; 64.70.Kb; 71.15.MbPhase transition; Elastic properties; Generalized gradient approximation; CaO
Transition phase and electronic structure of SrS under pressure from first-principles calculations
Keywords: تقریب شیب عمومی; 61.50.Ks; 91.60.Gf; 71.15.Mb; Electronic structure; Generalized gradient approximation; High pressure; SrS;
First-principles calculations of thermodynamic properties of TiB2 at high pressure
Keywords: تقریب شیب عمومی; 64.30.+t; 51.30.+I; 71.15.Mb; 91.60.−xEquations of state; Thermodynamic properties; Generalized gradient approximation; TiB2
Structural stability, electronic structure and f hybridization of PuM3 and Pu3M (M=Ge, Sn, Pb) intermetallic compounds
Keywords: تقریب شیب عمومی; 71.15.-m; 71.70.Ej; 61.50.KS; 71.20.-b; 71.15.Ap; 71.15.MbFull potential linearized augmented plane wave method; Electronic structure; Spin–orbit coupling; Generalized gradient approximation
First-principles calculations for elastic properties of the rocksalt structure MgO
Keywords: تقریب شیب عمومی; 62.20.Dc; 91.60.Gf; 71.15.MbElastic constants; High pressure; Generalized gradient approximation; MgO
A density functional study of carbon monoxide adsorption on (1 0 0) surface of γ-uranium
Keywords: تقریب شیب عمومی; Actinides; Uranium; Adsorption; Density functional theory; Generalized gradient approximation
Relaxation of the (1 1 1) surface of δ-Pu and effects on atomic adsorption: An ab initio study
Keywords: تقریب شیب عمومی; 71.20.âb; 68.35.âp; 71.27.+a; 68.43.âh; Actinides; Atomic adsorption; Density functional theory; Generalized gradient approximation; Plutonium; 5f electrons;
A full-potential linearized augmented plane wave (FP-LAPW) study of atomic carbon, nitrogen, and oxygen chemisorption on the (1 0 0) surface of δ-Pu
Keywords: تقریب شیب عمومی; 71.20.−b; 68.35.−p; 71.27.+a; 68.43.−hPlutonium; Carbon; Nitrogen; Oxygen; Adsorption; Generalized gradient approximation; Density functional theory
Electronic properties of GaN at high-pressure from local density and generalized gradient approximations
Keywords: تقریب شیب عمومی; 71.15.Mb; 71.20.−b; 71.20.NrAb initio calculations; Local density approximation; Generalized gradient approximation; High-pressure; Nitrides; Electronic properties
Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p â 2) surfaces with the number of atom-rows in the terraces
Keywords: تقریب شیب عمومی; Density functional theory; Generalized gradient approximation; All-electron full-potential linearized augmented plane-wave method; Copper; Vicinal surfaces; Atomic structure; Multilayer relaxations;
A fully-relativistic full-potential-linearized-augmented-plane-wave study of the (1 1 1) surface of δ-Pu
Keywords: تقریب شیب عمومی; Density functional theory; Generalized gradient approximation; Delta-plutonium; (1Â 1Â 1) Surface; FP-LAPW method;
Thermodynamic properties of MgO under high pressure from first-principles calculations
Keywords: تقریب شیب عمومی; 64.30.+t; 51.30.+I; 71.15.Mb; 91.60.âx; Equations of state; Thermodynamic properties; Generalized gradient approximation; MgO;
Ab initio calculation of electronic structure and electric field gradient in Pu3Sn and PuSn3
Keywords: تقریب شیب عمومی; 71.15.âm; 71.70.Ej; 61.50.KS; 71.20.âb; 71.15.Ap; 71.15.Mb; Full potential linearized augmented plane wave method; Electronic structure; Spin-orbit coupling; Electric field gradient; Generalized gradient approximation;
Quantum delocalization of hydrogen on metal surfaces
Keywords: تقریب شیب عمومی; cmâ1; wave number (1meV=8.0657âcmâ1); DFT; density-functional theory; EELS; electron energy loss spectroscopy; EMT; effective medium theory; Ep; primary electron energy; fcc; face-centered-cubic; FWHM; full-width at half-maximum; GGA; generalized gr