Keywords: محاسبات توابع محاسباتی; Si-thin film; Si-atomic layer deposition; Density-functional calculations; Si precursors; Material screening;
مقالات ISI محاسبات توابع محاسباتی (ترجمه نشده)
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Keywords: محاسبات توابع محاسباتی; Fluorescence; Click reaction; Solvatochromism; Density-functional calculations; Bovine serum albumin
A ReaXFF carbon potential for radiation damage studies
Keywords: محاسبات توابع محاسباتی; Graphite; Semi-empirical potential; Density-functional calculations; Defects; Cascades;
Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Silver-zinc oxide interface; Reactive force field model; Surface adsorption energies; Ag deposition on ZnO; Molecular dynamics;
A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces
Keywords: محاسبات توابع محاسباتی; Metal-oxide interfaces; Iron; Magnetite; Work of separation; Surface energy; Density-functional calculations;
First-principles studies of oxygen chemisorption on Co(0001)
Keywords: محاسبات توابع محاسباتی; Oxygen chemisorption; Cobalt; Atom-solid interactions; Density-functional calculations;
Structural properties of ultrathin Pb layers on Ru(0Â 0Â 0Â 1) revealed by LEED, AES and DFT
Keywords: محاسبات توابع محاسباتی; Ruthenium; Lead; Adsorbate structure; LEED; Auger electron spectroscopy; Density-functional calculations;
Reaction mechanism of ethanol decomposition on Mo2C(1 0 0) investigated by the first principles study
Keywords: محاسبات توابع محاسباتی; Ethanol decomposition; α-Mo2C(1 0 0); Reaction mechanism; Density-functional calculations
Doping golden clusters: MAu−19 and M2Au−18 (M = Cu and Na)
Keywords: محاسبات توابع محاسباتی; Doped gold clusters; Tetrahedral structure; Density-functional calculations
First-principles simulation of a photoinduced carbocation formation
Keywords: محاسبات توابع محاسباتی; Carbocations; Density-functional calculations; First-principles molecular dynamics; Photochemical reaction; Reaction mechanism;
Triple-domain effects on the electronic structure of Pb/Si(111)-(7Â ÃÂ 3): Density-functional calculations
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Metal-semiconductor interfaces; Lead; Silicon; Surface electronic phenomena;
Size-dependent selectivity and activity of silver nanoclusters in the partial oxidation of propylene to propylene oxide and acrolein: A joint experimental and theoretical study
Keywords: محاسبات توابع محاسباتی; Silver clusters; Propene; Propylene; Propylene oxide; Acrolein; Density-functional calculations; Oxametallacycle complex; Cluster reshaping
Surface-stress-induced elongation of β-Sn metal nanowires: A density-functional study
Keywords: محاسبات توابع محاسباتی; β-Sn; Surface stress; Nanowire; Density-functional calculations;
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Gallium nitride; Chemisorption; Surface diffusion;
Density-functional study of the CO adsorption on the ferromagnetic fcc Co(0Â 0Â 1) film surface
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Chemisorption; Magnetic films; Cobalt; Carbon monoxide;
Energetics of the growth mode transition in InAs/GaAs(0 0 1) small quantum dot formation: A first-principles study
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Gallium arsenide; Indium arsenide; Growth mode transition; Surface thermodynamics;
Structural investigation of the Zn1−xCdxSb solid solution by density-functional theory approach
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Thermoelectric materials: ordered solid solution; ZnSb; CdSb
Oxygen adsorption on stepped Pd(100) surfaces
Keywords: محاسبات توابع محاسباتی; Synchrotron radiation photoelectron spectroscopy; Density-functional calculations; Chemisorption; Stepped surface; Palladium; Oxygen;
Adsorption of thin films of titanium on tungsten (111) surface
Keywords: محاسبات توابع محاسباتی; Tungsten; Titanium; Adsorption; Surface relaxation and reconstruction; Density-functional calculations;
Water adsorption on stepped ZnO surfaces from MD simulation
Keywords: محاسبات توابع محاسباتی; Zinc oxide; Water; Solid-gas interfaces; Construction and use of effective interatomic interactions; Molecular dynamics; Density-functional calculations;
Jahn–Teller coupling and the influence of strain in Tg and Eg ground and excited states – A ligand field and DFT study on halide MIIIX6 model complexes [M = TiIII–CuIII; X = F−, Cl−]
Keywords: محاسبات توابع محاسباتی; Jahn–Teller coupling; T and E ground states; Density-functional calculations; Strain effects; 3dn–MIII cations; Halide ligands; Ligand field theory
Ab-initio calculations of interactions between Cu adatoms on Cu(1Â 1Â 0): Sensitivity of strong multi-site interactions to adatom relaxations
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Low-index single crystal surfaces; Lattice-gas models; Copper; Adatom relaxations; Surface diffusion;
Boron and indium incorporation in GaP(0Â 0Â 1) surfaces by vapour deposition: Density-functional supercell calculations of the surface stability
Keywords: محاسبات توابع محاسباتی; Chemisorption; Chemical vapour deposition; Growth; Density-functional calculations; Surface energy; Boron phosphide; Gallium phosphide; Indium phosphide;
Structures of polypyridine mononuclear IrIII complexes in the ground state and the lowest triplet state
Keywords: محاسبات توابع محاسباتی; Iridium; Polypyridine; Spin densities; Emission; Density-functional calculations
Detecting the lowest-energy structures of CAu16q(q=−1,0)(q=−1,0)
Keywords: محاسبات توابع محاسباتی; 36.40.Mr; 36.40.Qv; 36.40.Wa; 71.15.MbDoped gold clusters; Carbon; Density-functional calculations
Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0Â 0Â 1) surface: Density-functional theory study
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Spin-dependent phenomena; Chemisorption; Ion-scattering spectroscopy; Iron; Oxygen; Chlorine; Magnetic films;
Reversed surface segregation in palladium-silver alloys due to hydrogen adsorption
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Surface segregation; Palladium; Silver; Hydrogen;
First-principles study of a single C60 cluster adsorbed on KBr(1 0 0)
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Adsorption; Fullerene; Alkali halides; Insulating surface;
Atomic structure and electronic properties of Ni3Al(0Â 0Â 1) surface
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Scanning tunneling microscopy (STM); Aluminum; Nickel; Low index single crystal surfaces; Metal-metal interfaces;
A reactive force field (ReaxFF) for zinc oxide
Keywords: محاسبات توابع محاسباتی; Zinc oxide; Construction and use of effective interatomic interactions; Molecular dynamics; Density-functional calculations; Surface relaxation and reconstruction; Surface energy;
Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces
Keywords: محاسبات توابع محاسباتی; Aluminum oxide surfaces; Alkylphosphonic acid; Adsorption; Adsorption site; Density-functional calculations;
Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Bond dissociation energies; Dipole moments;
Density-functional study of the CO adsorption on ferromagnetic Co(0 0 0 1) and Co(1 1 1) surfaces
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Chemisorption; Magnetic films; Cobalt; Carbon monoxide;
Chemical identification in the Cu3Au(1 0 0) surface using scanning tunneling microscopy and first-principles calculations
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Energetics; Surface tunneling microscopy; Surface energy; Alloys;
Dicoordinate copper(I) chalcogenides – Structure and bonding
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Energy-decomposition analysis; Localized-orbital locator
Boron and indium substitution in GaAs(0 0 1) surfaces: Density-functional supercell calculations of the surface stability
Keywords: محاسبات توابع محاسباتی; Chemisorption; Chemical vapor deposition; Growth; Density-functional calculations; Surface energy; Boron arsenide; Gallium arsenide; Indium arsenide;
Metallization of Ge(0 0 1)-p(2 Ã 1) surface as result of thermal fluctuations
Keywords: محاسبات توابع محاسباتی; Germanium; Density-functional calculations; Molecular dynamics; Surface relaxation and reconstruction;
Trends in atomic adsorption on titanium carbide and nitride
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Titanium carbide; Titanium nitride; Adatoms; Adsorption; Chemisorption; Surface energy; Growth;
Sb adsorption on Cu(1Â 1Â 0), (1Â 0Â 0), and (1Â 1Â 1) surfaces
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Antimony; Copper; Surface alloy;
Dehydrogenation of formic acid catalyzed by magnesium hydride anions, HMgL2− (L = Cl and HCO2)
Keywords: محاسبات توابع محاسباتی; Catalysis by metal hydrides; Magnesium formate anions; Electrospray ionisation; Multistage mass spectrometry; Collision induced dissociation; Decarboxylation; Ion–molecule reactions; Density-functional calculations
Nature of chemisorption on titanium carbide and nitride
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Titanium carbide; Titanium nitride; Adatoms; Adsorption; Chemisorption; Density of states;
Do alkali and alkaline earth acetates form organometallates via decarboxylation?: A survey using electrospray ionization tandem mass spectrometry and DFT calculations
Keywords: محاسبات توابع محاسباتی; Alkali earth and alkaline earth acetates; Electrospray ionization mass spectrometry; Collision induces dissociation; Decarboxylation; Organometallate anions; Density-functional calculations
First-principles studies on initial growth of Ni on MgO(0 0 1) surface
Keywords: محاسبات توابع محاسباتی; Nickel; Magnesium oxides; Density-functional calculations; Adsorption; Clusters;
A reactivity index study to monitor the role of solvation on the interaction of the chromophores with amino-functional silanol surface for colorimetric sensors
Keywords: محاسبات توابع محاسباتی; Chromophore; Silylating agent; Density-functional calculations; Reactivity index; Solvent effect
Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Interface dipole; Molecular electronics; Self-assembled; Aromatics; Organic molecules; Thiols; Metal-semiconductor interfaces;
On-surface and sub-surface oxygen adsorption on Ag(2Â 1Â 0): Vibrational properties
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Silver; Oxygen; Stepped single crystal surfaces;
Density-functional study of oxidation at the Mn-Co interface
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Chemisorption; Magnetic phenomena; Cobalt; Manganese; Oxygen; Metal-metal magnetic heterostructures;
Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(0Â 0Â 1)
Keywords: محاسبات توابع محاسباتی; Density-functional calculations; Surface diffusion; Quantum effects; Tunneling; Vibrations of adsorbed molecules; Surface defects;
Growth and annealing of GaInAsN: density-functional calculations on the reactions of surface and bulk structures
Keywords: محاسبات توابع محاسباتی; Chemisorption; Chemical vapor deposition; Growth; Density-functional calculations; Gallium arsenide; Models of surface chemical reactions; Solid-gas interfaces; Surface chemical reaction;
Calculations of surface electronic structures by the overbridging boundary-matching method
Keywords: محاسبات توابع محاسباتی; Semi-infinite crystals; Silicon surfaces; Electronic structure calculations; Density-functional calculations;