Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model Calculations; Stepped single crystals surfaces; Surface energy; Surface stress; Cu(001);
مقالات ISI مدل های نیمه تجربی و محاسبات مدل (ترجمه نشده)
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Subcritical damping of SA step energy on Si(001) vicinals by lowering terrace stress
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Stepped single crystals surfaces; Surface energy; Surface stress; Si(001)-(2Â ÃÂ 1);
Interaction energy between dipole lines applied on symmetric (2Â ÃÂ 1) reconstructed Si(001)
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Stepped single crystal surfaces; Surface energy; Surface stress; Si(001)-(2Â ÃÂ 1);
Surface stresses on symmetric (2Â ÃÂ 1) reconstructed Si(001) calculated from surface energy variations
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Surface energy; Surface stress; Shuttleworth's equation; Si(001)-(2Â ÃÂ 1);
Second harmonic response of the Si(111)7Â ÃÂ 7 surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Second harmonic generation; Semi-empirical models and model calculations; Semiconducting surfaces; Surface relaxation and reconstruction; Second harmonic generation methods;
Comments on the article entitled “Incompatibility of the Shuttleworth equation with Hermann's mathematical structure of thermodynamics” by D.J. Bottomley, Lasse Makkonen and Kari Kolari [Surf. Sci. 603 (2009) 97]
Keywords: مدل های نیمه تجربی و محاسبات مدل; Shuttleworth's equation; Surface energy; Surface stress; Surface tension; Gold; Semi-empirical models and model calculations;
Molecular mechanics modeling of the adsorption of methionine on graphite
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Physical adsorption; Self-assembly; Graphite;
Effects of electron levels broadening and electron temperature in tunnel structures based on metal nanoclusters
Keywords: مدل های نیمه تجربی و محاسبات مدل; Electron density; Excitation spectra calculations; Equilibrium thermodynamics and statistical mechanics; Semi-empirical models and model calculations; Tunneling;
Stability of vicinal surfaces and role of the surface stress
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Stepped single crystals surfaces; Surface energy; Surface stress; Surface tension; Shuttleworth's equation; Copper; Gold;
Computational study of the surface properties of aluminum nanoparticles
Keywords: مدل های نیمه تجربی و محاسبات مدل; Ab initio quantum chemical methods and calculations; Density functional calculations; Semi-empirical models and model calculations; Aluminum nanoparticles; Surface energy; Surface stress;
Response of Mn overlayers on Fe to external magnetic fields: Electronic structure calculations
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Haydock's recursion method; Manganese layers on iron substrate; Magnetic surface and interface;
Reflection characterization of anisotropic ultrathin dielectric films on absorbing isotropic substrates
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Insulating films; Ellipsometry;
Theoretical investigation of van der Waals forces between solid surfaces at nanoscales
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; van der Waals force; Sticking; Silicon; Silicon oxides; Surface structure, morphology, roughness, and topography;
Theoretical study of the Ni growth on Pt stepped surfaces
Keywords: مدل های نیمه تجربی و محاسبات مدل; Computer simulations; Construction and use of effective interatomic interactions; Monte-Carlo simulations; Semi-empirical models and model calculations; Diffusion and migration; Growth; Surface energy;
On the use of corrected cohesion energies in model computations of transition metal properties: The case of Pt-Rh cluster compositional structures
Keywords: مدل های نیمه تجربی و محاسبات مدل; Construction and use of effective interatomic interactions; Semi-empirical models and model calculations; Surface segregation; Alloys; Platinum; Rhodium; Nanostructures;
Atomic structure of a thallium nanodot lattice formed on the Si(1Â 1Â 1)-7Â ÃÂ 7 surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; X-ray scattering; diffraction; Surface structure;
Noncollinear magnetism of Cr surface with spatial defects
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations;
Formation of monocarboxylic acids and polyols on a graphite surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Ab inito quantum chemical methods and calculations; Semi-empirical models and model calculations; Models of surface chemistry reactions; Chemisorption; Compound formation; Organic molecules; Graphite;
On the chain length dependence of CH3 vibrational mode relative intensities in sum frequency generation spectra of self assembled alkanethiols
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Vibrational spectroscopies; Non linear optical methods Sum frequency generation; Self assembly; Gold; Thiols; Organo-functionalization of surfaces;
Kinetics of surface atoms during phase transition of Sc-O/W(1Â 0Â 0) system at high temperature studied by Auger electron spectroscopy
Keywords: مدل های نیمه تجربی و محاسبات مدل; Auger electron spectroscopy; In situ characterization; Phase transition; Semi-empirical models and model calculations; Sc-O/W(1Â 0Â 0) emitter;
Surface stress modifies step-step interaction energy with respect to the Marchenko-Parshin model
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Stepped single crystals surfaces; Surface energy; Surface stress; Gold;
Surface of a calcium aluminosilicate glass by classical and ab initio molecular dynamics simulations
Keywords: مدل های نیمه تجربی و محاسبات مدل; Molecular dynamics; Density functional calculations; Surface structure, morphology, roughness, and topography; Glassy thin films; Semi-empirical models and model calculations; Ab initio calculations; Glass surfaces; Amorphous thin films;
Polarization anisotropy in the optical properties of silicon ellipsoids
Keywords: مدل های نیمه تجربی و محاسبات مدل; Nanostructures; Silicon; Semi-empirical models and model calculations;
Diffusion properties of Cu(0 0 1)-c(2 Ã 2)-Pd surface alloys
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Surface diffusion; Adatoms;
An energetic criterion to compare the evolution of thermally-excited surface disturbances and nanoindentation-induced defects on thin polymer films
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Atomic force microscopy; Surface relaxation and reconstruction; Wetting; Silicon; Surface defects; Amorphous thin films; Insulating films;
New developments on size-dependent growth applied to the crystallization of sucrose
Keywords: مدل های نیمه تجربی و محاسبات مدل; Models of surface kinetics; Semi-empirical models and model calculations; Crystallization; Size-dependent growth; Steps; Solid-liquid interfaces; Sucrose;
Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method
Keywords: مدل های نیمه تجربی و محاسبات مدل; Monte Carlo simulations; Semi-empirical models and model calculations; Platinum; Rhodium; Pt25Rh75; Low index single crystal surfaces;
Methods for calculating the desorption rate of an isolated molecule from a surface: Water on MgO(0Â 0Â 1)
Keywords: مدل های نیمه تجربی و محاسبات مدل; Molecular dynamics; Equilibrium thermodynamics and statistical mechanics; Semi-empirical models and model calculations; Atom-solid interactions; Physical adsorption; Thermal desorption; Magnesium oxides; Water;
Construction of modified embedded atom method potentials for Cu, Pt and Cu-Pt and modelling surface segregation in Cu3Pt alloys
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Monte Carlo simulations; Copper; Platinum; Cu3Pt; Low index single crystal surfaces; Vicinal surfaces;
First principles study of the electronic and geometric structure of Cu(5Â 3Â 2)
Keywords: مدل های نیمه تجربی و محاسبات مدل; Density functional calculations; Semi-empirical models and model calculations; Surface relaxation and reconstruction; Metals; Copper;
Reflection characterization of multilayer surface films
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Insulating films;
On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Metallic surfaces; Magnetic surfaces; Cobalt; Nickel; Hydrogen atom; Atom-solids interactions; Chemisorption;
DMRG study of the impurity-induced transition from the spin-Peierls state to the antiferromagnetic state
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Computer simulations; Structural phase transition; Magnetic phase transition;
Basic model for molecular sensing with molecular wires
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Green's function method; Electron density; Excitation spectra calculations; Organic semiconductors based on conjugated molecules; Detectors;
Photoinduced absorption and nonlinear optical properties of disubstituted polyacetylenes: Theory
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Organic semiconductors based on conjugated molecules; Other conjugated and/or conducting polymers;
Charge transport in DNA strands using fragment orbital theory
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Many-body and quasi-particles theories; Computer simulations;
Density of states of DNA molecules with varied itinerant electrons
Keywords: مدل های نیمه تجربی و محاسبات مدل; Electron-solid interactions; Other conducting polymers; Semi-empirical models and model calculations;
Imaging of a molecular wheelbarrow by scanning tunneling microscopy
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Scanning tunneling microscopy; Adsorption kinetics; Chemical vapor deposition; Copper; Aromatics;
Langmuir approach in the study of interface mass transfer
Keywords: مدل های نیمه تجربی و محاسبات مدل; Models of surface kinetics; Molecular kinetics; Semi-empirical models and model calculations; Liquid-gas interfaces;
LCAO study of the Cu(1Â 1Â 0)-p(2Â ÃÂ 1)O surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Angle resolved photoemission; Chemisorption; Surface electronic phenomena; Surface relaxation and reconstruction; Copper; Oxygen;
Electronic structures of an extra Si atom diffusing in the Si(1Â 1Â 1)(7Â ÃÂ 7) surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Surface diffusion; Surface electronic phenomena; Silicon; Semi-empirical models and model calculations;
A theoretical study of inverse features in far-infrared RAIRS spectra from non-metallic substrates
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Reflection spectroscopy; Vibrations of adsorbed molecules; Oxide surfaces; Tin oxide;
Electrical resistance across a step of the Si(1Â 1Â 1)3Ã3-Ag surface
Keywords: مدل های نیمه تجربی و محاسبات مدل; Semi-empirical models and model calculations; Surface electrical transport; Surface electronic phenomena; Silicon; Silver; Low index single crystal surfaces; Semiconducting surfaces;
Considerations of optical anisotropy in the simulation of reflection absorption infrared spectra
Keywords: مدل های نیمه تجربی و محاسبات مدل; Infrared absorption spectroscopy; Reflection spectroscopy; Semi-empirical models and model calculations;
Structure of Si(1Â 1Â 4) determined by global optimization methods
Keywords: مدل های نیمه تجربی و محاسبات مدل; Surface relaxation and reconstruction; Surface energy; Parallel-tempering Monte Carlo methods; Genetic algorithm; Density functional theory calculations; Semi-empirical models and model calculations; Silicon;