Keywords: شبه پتانسیل; 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
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Keywords: شبه پتانسیل; DFT; Pseudopotential; Optimization;
Keywords: شبه پتانسیل; Pseudopotential; Nanocone tip; Hybridizations; Density of states; Atomic force microscopy
Keywords: شبه پتانسیل; Bimetallic clusters; DFT; HOMO-LUMO gap; Chemical hardness; Pseudopotential;
Free energy and spatial periodicity of generalized cnoidal ion holes
Keywords: شبه پتانسیل; Free energy; Cnoidal ion hole; Nonlinear Vlasov equation; Moderate and stronger slope singularity; Pseudopotential; Trapping nonlinearity;
Quantum dynamics calculations for e+â¯+â¯LiHâ¯ââ¯Li+â¯+â¯[Hâ;â¯e+] dissociative positron attachment using a pseudopotential model
Keywords: شبه پتانسیل; Positron scattering; Positron attachment; Quantum scattering; Pseudopotential; Positron binding; Dissociation dynamics;
An energetic analysis of the Diels-Alder endo:exo selectivity reaction by using composite methods
Keywords: شبه پتانسیل; Composite methods; G3(MP2)-CEP; G3(MP2); Diels-Alder reaction; Pseudopotential; Endo:exo selectivity;
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
Keywords: شبه پتانسیل; First-principles calculation; Electronic structure; Density functional theory; Pseudopotential;
The psml format and library for norm-conserving pseudopotential data curation and interoperability
Keywords: شبه پتانسیل; Pseudopotential; Density functional; Electronic structure;
CdSxTe1-x ternary semiconductors band gaps calculation using ground state and GW approximations
Keywords: شبه پتانسیل; Pseudopotential; Semicore states; Ab initio calculations; GW approximation; Quasiparticle band gap
Optimization algorithm for the generation of ONCV pseudopotentials
Keywords: شبه پتانسیل; Density functional theory; Pseudopotential; Plane wave; All-electron calculation; Condensed matter;
Static structure and dynamic properties in liquid Sn96.2 Ag3.8 lead free solder: Structure factor, diffusion coefficients and viscosity
Keywords: شبه پتانسیل; Pseudopotential; Molecular dynamics; Lead free solder; Diffusion; Interdiffusion; Shear viscosity;
FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem
Keywords: شبه پتانسیل; FEAST; DFT; Electronic Structure; Muffin-tin; APW; LAPW; Pseudopotential; All-electron calculations;
First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections
Keywords: شبه پتانسیل; ELNES; First principles calculation; Pseudopotential; Lattice imperfection
Evaluation of force implementation in pseudopotential-based multiphase lattice Boltzmann models
Keywords: شبه پتانسیل; Lattice Boltzmann method; Multiphase flow; Pseudopotential; Equation of state; Density ratio; Spurious current;
Electronic band structure of InPxSb1−x alloys
Keywords: شبه پتانسیل; Band structure; Pseudopotential; Virtual crystal approximation; Charge density
Elastic properties of GaxIn1âxP semiconductor
Keywords: شبه پتانسیل; Pseudopotential; Semiconductor compounds; Elastic constant;
Superconducting state parameters of ternary amorphous superconductors
Keywords: شبه پتانسیل; Pseudopotential; Superconducting state parameters (SSP); Ternary amorphous alloys;
Gas-phase ion dynamics in a periodic-focusing DC ion guide (Part II): Discrete transport modes
Keywords: شبه پتانسیل; Ion mobility spectrometry; Collision cross section; Ion guide; Periodic focusing; Effective potential; Pseudopotential
Optical properties in a two-dimensional quantum ring: Confinement potential and Aharonov-Bohm effect
Keywords: شبه پتانسیل; Pseudopotential; Magnetic field; Magnetic flux; Optical properties; Oscillator strength;
Ab initio study of basic material properties of Fe, Co, and Ni ferromagnetic crystals
Keywords: شبه پتانسیل; Ferromagnetic crystals; Fe; Co; Ni; SDFT; Pseudopotential
Ab initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires
Keywords: شبه پتانسیل; DFT; Semiconductors nanowires; Pseudopotential;
Gas-phase ion dynamics in a periodic-focusing DC ion guide
Keywords: شبه پتانسیل; Ion mobility spectrometry; Ion guide; Periodic focusing; Effective ion temperature; Effective potential; Pseudopotential
Superconducting state parameters of binary alloys
Keywords: شبه پتانسیل; Pseudopotential; PAA model; Superconducting state parameters; Binary alloys;
Lattice dynamics of La, Yb, Ce and Th
Keywords: شبه پتانسیل; Pseudopotential; Binding energy; Equation of states; Phonon dispersion curves; Elastic constants
A modified pseudopotential for a lattice Boltzmann simulation of bubbly flow
Keywords: شبه پتانسیل; Lattice Boltzmann model; Pseudopotential; Bubbly flow; Gas–liquid density ratio; Spurious velocity; Equation of state
Structures of Pt clusters on graphene by first-principles calculations
Keywords: شبه پتانسیل; Platinum; Graphene; Catalyst; First-principles calculation; Pseudopotential; Fuel cell;
The behavior of the inter-ionic potential of condensed liquid cesium in a wide temperature range
Keywords: شبه پتانسیل; Liquid cesium; Inter-ionic potential; Pseudopotential; Thermodynamic regularity;
Theoretical study of superconducting state parameters of binary metallic glasses by a pseudopotential method
Keywords: شبه پتانسیل; 61.43.Dq; 71.15.Dx; 74.20.âz; 74.70.Ad; Pseudopotential; Superconducting state parameters; Binary metallic glasses;
Ruthenium adsorption and diffusion on the GaN(0 0 0 1) surface
Keywords: شبه پتانسیل; 68.35.Bs; 68.35.Md; 68.43.Bc; 68.43.Fg; 71.15.Mb; 73.20.At; Surface; Adsorption;Diffusion; DFT; GGA; Pseudopotential;
Lattice mechanical properties of alkaline earth metals in bcc and fcc phases
Keywords: شبه پتانسیل; 62.20.Dc; 63.20.Dj; 71.15.Dx; Pseudopotential; Phonon dispersion curves; Phonon density of states; Debye-Waller factor;
Absorption mechanism of proton on perovskite oxide surface
Keywords: شبه پتانسیل; Proton; Perovskite oxides; Surface; Pseudopotential; Density functional theory;
Ab initio study of Mn adsorption on w-BN(0 0 0 1) surface
Keywords: شبه پتانسیل; 68.35.Bs; 68.35.Md; 68.43.Bc; 68.43.Fg; 71.15.Mb; 73.20.AtAb initio; Adsorption; Surface relaxation; DFT; GGA; Pseudopotential
Mercury fulminate: ONC-Hg-CNO or CNO-Hg-ONC - a DFT study
Keywords: شبه پتانسیل; DFT; Fulminates; Increased valence bond; Mercury fulminate; Pseudopotential;
Circularly polarized light stimulation of spin transport in zinc-blende semiconductors
Keywords: شبه پتانسیل; Spin transport; Spin current; Photo-induced Hall effect; Pseudopotential; Semiconductor
Electronic transport, density of states and ground state properties of Li–In binary alloy
Keywords: شبه پتانسیل; 71.20.Dg; 71.15.Dx; 71.22.+iLi–In alloy; Harrison's first principle; Pseudopotential; Electronic structure calculations
Asphericity in the Fermi surface and Fermi energy of Li1−xBx (B = Na, K, Rb and Cs) substitutional alloys
Keywords: شبه پتانسیل; 71.15.h; 71.25.h; 71.45.gFermi surface; Fermi energy; Lithium based binary alloys; Pseudopotential; Exchange and correlation effects
The structure and magnetism of Fe/Mo(0 0 1) surface: A pseudopotential calculation
Keywords: شبه پتانسیل; Magnetism; Fe; Mo; DFT; LSDA; GGA; Pseudopotential; XC
Superconducting state parameters of ternary amorphous superconductors
Keywords: شبه پتانسیل; 61.43.Dq; 71.15.Dx; 74.20.âz; 74.70.Ad; Pseudopotential; Superconducting state parameters; Ternary amorphous alloys;
Superconductivity of amorphous Mg0.70Zn0.30âxGax alloys
Keywords: شبه پتانسیل; 61.43.Dq; 71.15.Dx; 74.20.âz; 74.70.Ad; Pseudopotential; Superconducting state parameters; Ternary amorphous alloys;
All-electron Douglas-Kroll-Hess and pseudopotential study on the low-lying states of uranium hydride UH
Keywords: شبه پتانسیل; Uranium hydride; Pseudopotential; Relativistic; Ground state; Calculation;
Atomic transport properties of AgxSn1âx liquid binary alloys
Keywords: شبه پتانسیل; 66.20.+d; Atomic transport property; Shear viscosity; Diffusion constant; LWCA perturbation theory; Pseudopotential; Hard sphere diameters;
Pseudopotential in the study of superconducting state parameters of metallic glasses
Keywords: شبه پتانسیل; 61.43.Dq; 71.15.Dx; 74.20.−z; 74.70.AdComputer simulation; Metallic glasses; Superconductors; Pseudopotential; Superconducting state parameters
Inter-ionic potential function in liquid alkali metals by thermodynamic regularity approach
Keywords: شبه پتانسیل; Equation of states; Liquid alkali metals; Modified inter-ionic potential; Pseudopotential; Thermodynamic regularity;
Ab initio study of proton dynamics on perovskite oxide surfaces
Keywords: شبه پتانسیل; Proton; Perovskite oxides; Surface; Pseudopotential; Ab initio; Density functional theory;
Superconducting state parameters of CuxZr100âx binary metallic glasses
Keywords: شبه پتانسیل; 61.43.Dq; 71.15.Dx; 74.20.âz; 74.70.Ad; Pseudopotential; Superconducting state parameters; Binary metallic glasses;
Energy of formation for AgxIn1-xAgxIn1-x and AgxSn1-xAgxSn1-x liquid binary alloys
Keywords: شبه پتانسیل; 05.70.Ce; 05.70.−aFree energy; Energy of formation; Liquid binary alloys; Perturbation theory; Hard sphere; General microscopic theory of metals; Pseudopotential; sp-d hybridization
The effect of increasing the excitation level of the sodium atom on the structure of the NaâArn polyatomic exciplexes
Keywords: شبه پتانسیل; Pseudopotential; Quantum classical method; Basin Hopping algorithm; Clusters; Structures; Rydberg States;
Application of grid computing to parameter sweeps and optimizations in molecular modeling
Keywords: شبه پتانسیل; Grid computing; Parameter sweep; Parameter optimization; Computational chemistry; Pseudopotential;
Thermodynamic properties of lead at high temperatures and high pressures-mean-field potential approach
Keywords: شبه پتانسیل; 64.30.+t; 65.40.+g; 65.50.+m; Mean-field potential; Pseudopotential; Thermodynamic properties; Lead;