Small hydrocarbon adsorbates on SnO2(1Â 1Â 0) surfaces: Density functional theory study
Keywords: محاسبات عملکردی تراکم; Adsorption; Density functional calculations; Tin dioxide;
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First principles study of hydrogen atom adsorption and diffusion on Pd3Ag(1 1 1) surface and in its subsurface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Adsorption; Diffusion; Hydrogen atom; Palladium; Silver; Alloys; Metallic surfaces;
Yttrium segregation and surface phases of yttria-stabilized zirconia (1Â 1Â 1) surface
Keywords: محاسبات عملکردی تراکم; Surface phase; Surface segregation; Density functional calculations; Thermodynamics;
Oxygen adsorption on Zr(0Â 0Â 0Â 1) surfaces: Density functional calculations and a multiple-layer adsorption model
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Adsorption; Surface relaxation and reconstruction; Zirconium;
Adsorption structure of a single C60 molecule on Si(1 1 1)-(7 Ã 7): Density-functional calculations
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Adsorption; Fullerene; Si(1Â 1Â 1);
A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the Lewis acidity of the rutile (1Â 1Â 0) and the anatase (1Â 0Â 1) surfaces
Keywords: محاسبات عملکردی تراکم; Adsorption; Carbon monoxide; Rutile; Anatase; Density functional calculations;
Anisotropic superexchange in one-dimensional Fe-chains on InAs(1 1 0)
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Spin-dependent phenomena; Nanostructures; Metal-semiconductor magnetic heterostructures; Iron; Indium arsenide;
DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)
Keywords: محاسبات عملکردی تراکم; Carbides; Molybdenum; Density functional calculations; Methanol; Models of surface chemical reactions; Bonding;
Comparison of sulfur interaction with hydrogen on Pt(1Â 1Â 1), Ni(1Â 1Â 1) and Pt3Ni(1Â 1Â 1) surfaces: The effect of intermetallic bonding
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Catalysis; Adsorption; Hydrogen; Sulfur; Platinum; Nickel; Platinum-alloy;
Nitrogen adsorption phases on the 4H-SiC(0 0 0 1) Si-face
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Chemisorption; Growth; Interface states; Surface structure; SiC; Nitrogen;
Theoretical study of the reaction of 2,4-dichlorophenol with 1O2
Keywords: محاسبات عملکردی تراکم; Singlet oxygen; 2,4-Dichlorophenol; Density functional calculations; Energy barriers;
Density functional theory study of the interaction of carbon monoxide with the second-row transition-metal dimers
Keywords: محاسبات عملکردی تراکم; Carbon monoxide; Transition-metal dimers; Density functional calculations; Periodic trend; Basis set effect;
Simulations of iodine adsorbed Ge(0 0 1) surface and its STM images
Keywords: محاسبات عملکردی تراکم; Germanium; Density functional calculations; Surface relaxation and reconstruction; Adsorption; STM images;
DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(0 1 0) surface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Oxides; Adsorption; Zinc orthotitanate;
Structural and dynamical properties of iridium surfaces: First principles and molecular dynamics investigations
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Molecular Dynamics; Surface relaxation;
Density functional theory study of Ni/Ni3Al interface alloying with Re and Ru
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Alloys; Metal-metal interfaces;
Surface reconstruction of MoS2 to Mo2S3
Keywords: محاسبات عملکردی تراکم; Ab initio quantum chemical methods and calculations; Density functional calculations; Scanning tunneling microscopy; Electron transport; Phase transition; Surface relaxation and reconstruction;
Promoting O2 activation on noble metal surfaces
Keywords: محاسبات عملکردی تراکم; Oxygen reduction reaction; Platinum; Density functional calculations; Chemical bonding; Electrostatic interaction
What determines the catalyst's selectivity in the ethylene epoxidation reaction
Keywords: محاسبات عملکردی تراکم; Ethylene epoxidation; C–H activation; Density functional calculations; Heterogeneous catalysis; Reaction mechanisms
First-principles study of decomposition of NH3 on Ir(1Â 0Â 0)
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Adsorption; Decomposition; Hydrogen; Ammonia; Transition metal surface;
Naphthalene adsorption on Si(1 1 1)-7 Ã 7
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Scanning tunneling microscopy; Chemisorption; Aromatics; Semiconducting surfaces;
DFT study of reconstructed Cu(1Â 0Â 0) surface with high oxygen coverages
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Oxidation; Adsorption; Surface relaxation and reconstruction; Copper; Oxygen; Single crystal surfaces;
Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Catalysis; Surface chemical reactions; Gold; Ceria; CO; CO2;
First principle study of a bimolecular thin film on Ag(1Â 1Â 1) surface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Hydrogen bond; Topology of the electron density; Bimolecular self-assembly on metallic surface; PTCDI; Melamine;
Sensitivity of short-range trio interactions to lateral relaxation of adatoms: Challenges for detailed lattice-gas modeling
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Lattice-gas models; Platinum; Copper; Surface structure, morphology, roughness, and topography; Low-index single-crystal surfaces; Stepped single-crystal surfaces; Lateral interactions;
Step enhanced dehydrogenation of ethanol on Rh
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Photoelectron spectroscopy, soft X-ray photoelectron spectroscopy, synchrotron radiation photoelectron spectroscopy; Chemisorption; Catalysis; Surface chemical reaction; Rh, ethanol, methylidyne, ethylidyne, C, CO, H;
The role of preadsorbed sulphur and oxygen in O2 dissociation on Pd(1 0 0)
Keywords: محاسبات عملکردی تراکم; Adsorption; Density functional calculations; Oxidation; Molecule-solid reactions; Palladium; Sulphur;
Addition reactions of nitrones on the reconstructed C(1Â 0Â 0)-2Â ÃÂ 1 surfaces
Keywords: محاسبات عملکردی تراکم; Nitrone; Carbon; Surface chemical reaction; Density functional calculations; Ab initio quantum chemical method and calculations;
Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Surface energy; Surface segregation; Surface structure, morphology, roughness, and topography;
The Na-adsorbed Ge(0Â 0Â 1) surface: Structure and STM image simulations
Keywords: محاسبات عملکردی تراکم; Germanium; Alkali metals; Adsorption; Density functional calculations; Surface relaxation and reconstruction;
Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Models of surface chemical reactions; Chemisorption; Copper;
Synthesis, determination of pKa values and GIAO NMR calculations of some new 3-alkyl-4-(p-methoxybenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones
Keywords: محاسبات عملکردی تراکم; 4,5-Dihydro-1H-1,2,4-triazol-5-ones; Schiff base; Acidity; Density functional calculations; GIAO
Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3}8(μ-CN)30{WV(CN)3}6] · 15CH3OH by polarised neutron diffraction and density functional theory calculations
Keywords: محاسبات عملکردی تراکم; High-spin molecules; Density functional calculations; Exchange coupling; Spin density; Ferromagnetic coupling;
3,4,5-Trimethoxyphenol: A combined experimental and theoretical thermochemical investigation of its antioxidant capacity
Keywords: محاسبات عملکردی تراکم; 3,4,5-Trimethoxyphenol; Calorimetry; Density functional calculations; Enthalpy of formation; O–H bond dissociation energy
An ab initio study of oxygen adsorption on tin dioxide
Keywords: محاسبات عملکردی تراکم; Ab initio quantum chemical methods and calculations; Density functional calculations; Adsorption; Surface electrical transport; Oxygen; Tin oxides; Semiconducting surfaces;
DFT characterization of coverage dependent molecular water adsorption modes on α-Al2O3(0 0 0 1)
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Adsorption; Aluminium oxide; Water;
Low temperature phases of Pb/Si(1 1 1) and related surfaces
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Surface relaxation and reconstruction; Silicon;
First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0Â 0Â 0Â 1)
Keywords: محاسبات عملکردی تراکم; Quartz; Chemisorption; Density functional calculations; Chiral molecules and sites;
Acidity and defect sites in titanium silicalite catalyst
Keywords: محاسبات عملکردی تراکم; Acidity; Defect sites; Density functional calculations; MAS NMR; Proton transfer
Density functional study of surface properties of chromium
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Chromium; Lattice relaxation; Surface energy; Work function; Magnetic moment;
Stressing Pd atoms: Initial oxidation of the Pd(1Â 1Â 0) surface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Soft X-ray photoelectron spectroscopy; Low-energy electron diffraction (LEED); Scanning tunneling microscopy; Surface stress; Palladium; Oxygen; Low index single crystal surfaces;
Facilitated vacancy formation at Zr-doped ceria(1 1 1) surfaces
Keywords: محاسبات عملکردی تراکم; Density functional calculations; DFTÂ +Â U; Atomic structure; Electronic structure; Zr-doped ceria;
Adsorption of C82 on Si(1Â 0Â 0)
Keywords: محاسبات عملکردی تراکم; Computer simulations; Density functional calculations; Chemisorption; Silicon; Fullerenes;
Density functional theory study of NO on the Rh(1 0 0) surface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Surface electronic phenomena; Vibrations of adsorbed molecules; Surface diffusion; Rhodium; Nitrogen monoxide; Single crystal surfaces; Metallic surfaces;
Model potential of dimer system and coherence length of electron injected by scanning tunneling microscope on Ge(0Â 0Â 1) surface
Keywords: محاسبات عملکردی تراکم; Density functional calculations; Green's function methods; Electron-solid scattering and transmission - inelastic; Electron spectroscopy; Scanning tunneling spectroscopies; Vibrational spectroscopies; Electron-solid interactions; Germanium;
Pd(1Â 1Â 0) surface oxide structures investigated by STM and DFT
Keywords: محاسبات عملکردی تراکم; Chemisorption; Density functional calculations; Oxidation; Palladium; Phase transition; Scanning tunneling microscopy; Surface thermodynamics;
A theoretical study of structural and electronic properties of a missing dimer defect on Si- and C-terminated SiC(0â0â1)
Keywords: محاسبات عملکردی تراکم; Semiconductor surfaces; Silicon carbide; Missing dimer; Density functional calculations;
Effect of impurities on grain boundary cohesion in bcc iron
Keywords: محاسبات عملکردی تراکم; 61.72.Mm; 68.35.Dv; 71.15.Mb; 71.15.Nc; 75.50.Bb; 75.70.Cn; Density functional calculations; Grain boundary cohesion; Iron; Impurities; Embrittlement; Magnetic moments;
Experimental and theoretical study of the proton methoxy chemical shifts of substituted 3,4-dimethoxyphenethylamines and maleimide/phthalimide derivatives
Keywords: محاسبات عملکردی تراکم; Substituted dimethoxyphenethylamines; Maleimide/phthalimide derivatives; Methoxy chemical shifts; Density functional calculations
Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective
Keywords: محاسبات عملکردی تراکم; Lanthanides; Relativistic effects; Density functional calculations; Exchange interactions; Magnetic properties; Heterodinuclear complexesLanthanides; Effets relativistes; Calculs avec la théorie de la fonctionelle de la densité; Interactions d'échange; Pr