Keywords: باند الاستیسیته; 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
مقالات ISI باند الاستیسیته (ترجمه نشده)
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Tin-phthalocyanine adsorption and diffusion on Cu and Au (111) surfaces: A density functional theory study
Keywords: باند الاستیسیته; Tin-phthalocyanine; Density functional theory; Nudged elastic band;
Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction-A first-principles-based kinetic study
Keywords: باند الاستیسیته; WGSR; water-gas shift reaction; DFT; density functional theory; BEP; Brønsted-Evans-Polanyi; TOF; turnover frequency; VASP; Vienna ab initio simulation package; GGA-PBE; generalized gradient approximation Perdew-Burke-Ernzerhof; NEB; Nudged Elastic Band;
Adsorption of H2, Cl2, and HCl molecules on α-Cr2O3(0001) surfaces: A density functional theory investigation
Keywords: باند الاستیسیته; Density functional theory; Chromium-oxide; Nudged elastic band; Adsorption; Vibration; Chlorine; Hydrogen; Hydrochloric acid;
Bond length effects during the dissociation of O2 on Ni(1Â 1Â 1)
Keywords: باند الاستیسیته; Oxidation; Nickel; Ni(1Â 1Â 1); Oxygen; Nudged elastic band; NEB;
Determination of positions and curved transition pathways of screw dislocations in BCC crystals from atomic displacements
Keywords: باند الاستیسیته; Screw dislocation; BCC metal; Dislocation pathway; Peierls barrier; Nudged elastic band
A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces
Keywords: باند الاستیسیته; Atomic process; Activation barrier; Nudged elastic band; Cluster expansion; Embedded atom method (EAM); Transition state theory;
Stress dependence of the Peierls barrier of 1/2〈1 1 1〉 screw dislocations in bcc metals
Keywords: باند الاستیسیته; Screw dislocation; Peierls barrier; Nudged elastic band; Bcc metals; Peierls stress
Silylation of silicon bonded hydroxyl groups by silazanes and siloxanes containing an acetoxy group. N-trimethylsilylimidazole vs. dimethyldiacetoxysilane
Keywords: باند الاستیسیته; Density functional theory; Silylation; Nudged elastic band; NEB; Hydroxyl groups; Ultra low k;
Hydrogenation of ethene catalyzed by Ir atom deposited on γ-Al2O3(001) surface: From ab initio calculations
Keywords: باند الاستیسیته; Ethene hydrogenation; Iridium; Ab initio; Nudged elastic band;
DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalite
Keywords: باند الاستیسیته; Nitrided zeolites; Solid base catalysts; Ammonolysis; Mechanism; Nudged elastic band; ONIOM; Density-functional theory
Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium
Keywords: باند الاستیسیته; 61.72.Bb; 61.72.Ji; 61.72.Cc; 61.72.-y61.72.-y; 71.55.CnGermanium; Defects; Vacancy; First principles; Cluster; Diffusion; Nudged elastic band; Divacancy; Supercell
Studies of the VO centre in Ge using first principles cluster calculations
Keywords: باند الاستیسیته; 61.72.Bb; 61.72.Ji; 61.72.Cc; 68.55.Ln; 71.55.CnGermanium; Defects; Oxygen; Vacancy; Electric levels; First-principles; Cluster; Diffusion; Nudged elastic band
Direct determination of reaction paths and stationary points on potential of mean force surfaces
Keywords: باند الاستیسیته; Simulation; Potential of mean force; Minimum energy path; Nudged elastic band;