Keywords: آب ابتدا به ساکن; Palladium nanoparticle; Platinum nanoparticle; Ab-initio; Density functional theory;
مقالات ISI آب ابتدا به ساکن (ترجمه نشده)
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Keywords: آب ابتدا به ساکن; Ab-initio; MoS2; Optical properties;
Keywords: آب ابتدا به ساکن; Poisson solver; Density-Functional-Theory; Electrostatic potential; Ab-initio;
Keywords: آب ابتدا به ساکن; Antiaromatic; Proton chemical shifts; Ab-initio; Hückel; Graph theory; ASC;
Keywords: آب ابتدا به ساکن; Stanene; Nonlinear continuum; Morphology; Elastic moduli tensors; Ideal strength; Ab-initio;
Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate)
Keywords: آب ابتدا به ساکن; Kinetics; Ethyl dithiocarbonate; Semi-empirical; Ab-initio; Transition state; Xanthates;
Keywords: آب ابتدا به ساکن; Raman; FTIR; Ab-initio; Thyroxine; PED; VEDA;
Keywords: آب ابتدا به ساکن; Graphyne; Ab-initio; First hyperpolarizabilities; Gaussian 09
Keywords: آب ابتدا به ساکن; Silicon nanocrystals; Nanocrystals interplay; Carrier multiplication; Ab-initio
Keywords: آب ابتدا به ساکن; MYRRHA; LBE; Polonium; Adsorption; Ab-initio;
Keywords: آب ابتدا به ساکن; Ab-initio; Poly(vinyl alcohol); Lattice dynamics;
Keywords: آب ابتدا به ساکن; Battery; Electrolyte; Oxidation; Solvation; Reaction; Ab-initio;
Keywords: آب ابتدا به ساکن; Silicene; Graphene; Deposition; Ab-initio; DFT; Monolayer;
Keywords: آب ابتدا به ساکن; Ab-initio; Semi-empirical; MO calculations; Möller-Plesset MP2; NDDO; AM1; PM3; 1,4-Diazepines; Tautomerism
Keywords: آب ابتدا به ساکن; Alkane adsorption; Molecular dynamics; Ab-initio; van der Waals interactions; Zeolites;
Comparative study of the phase stability in SrTaO2N
Keywords: آب ابتدا به ساکن; Ferroelectricity; Dielectrics; Ab-initio; Ferroelectricidad; Dieléctricos; Ab-initio;
Narrowing of band gap at source/drain contact scheme of nanoscale InAs-nMOS
Keywords: آب ابتدا به ساکن; Ab-initio; Band gap narrowing; III-V semiconductors; 1D Poisson-Schrödinger; Schottky barrier height; Density functional theory (DFT);
DFT application for chlorin derivatives photosensitizer drugs modeling
Keywords: آب ابتدا به ساکن; Photodynamic therapy; Ab-initio; VASP; Gaussian;
Satellite valleys and strained band gap transition of bulk Ge: Impact of pseudopotential approximations on quasiparticle levels
Keywords: آب ابتدا به ساکن; Density functional theory (DFT); GW approximation; Pseudopotentials; Quasiparticle energies; Ab-initio; First principles calculations; Band gap; Semiconductors; Germanium; Electronic structure; Atomic orbitals; Bandstructure;
Enthalpies of formation of rare-earth borides from first principles. Comparison with experimental values
Keywords: آب ابتدا به ساکن; Rare-earth; Borides; Stability; Ab-initio; Calorimetry;
An in-depth investigation of Mg-Zn-Ca metallic glasses: A first principles study
Keywords: آب ابتدا به ساکن; Metallic glass; Ab-initio; Amorphous; Mechanical properties;
Electronic and magnetic properties of double perovskite Sr2CoUO6: Heisenberg model
Keywords: آب ابتدا به ساکن; Monte Carlo simulation; Heisenberg model; Magnetic properties; Double perovskites; Electronic structure; Ab-initio;
Guiding exploration in conformational feature space with Lipschitz underestimation for ab-initio protein structure prediction
Keywords: آب ابتدا به ساکن; Ab-initio; Lipschitz underestimation; Rosetta; Differential evolution; Fragment assembly;
Half metallic ferromagnetism in gallium and zinc doped chromium phosphide: First principles calculations
Keywords: آب ابتدا به ساکن; Ab-initio; DFT; Electronic; Magnetic; Half-metallic ferromagnetism;
Magnetic and electronic properties of the intermetallic rare earth transition metal Zinc compound GdFe2Zn20
Keywords: آب ابتدا به ساکن; Intermetallic; Monte Carlo Simulation; Ab-initio; GGA; Spintronic; Magnetic properties;
Role of compression metallization in UO2 fission-product energy cascade track: Multiscale electron-phonon analyses
Keywords: آب ابتدا به ساکن; Compression metallization; ab-initio; Classical molecular dynamics; Two temperature model; Swift heavy ion; Fission product; Electronic stopping; Irradiation;
Ab-initio study on the stability, electronic and mechanical properties of transition metal nitrides under external pressure
Keywords: آب ابتدا به ساکن; Ab-initio; TMNs; External pressure; Electronic and mechanical properties;
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Keywords: آب ابتدا به ساکن; Ab-initio; Defect; Diffusion; DFT; Atomic; Simulation;
Ab-initio study on the stability, electronic and mechanical properties of transition metal nitrides under external pressure
Keywords: آب ابتدا به ساکن; Ab-initio; TMNs; External pressure; Electronic and mechanical properties;
A perturbative DFT approach for magnetic anisotropy
Keywords: آب ابتدا به ساکن; Magneto-crystalline anisotropy; Ab-initio; DFT;
Magnetic and electronic properties of double perovskite Lu2MnCoO6: Ab-initio calculations and Monte Carlo simulation
Keywords: آب ابتدا به ساکن; Magnetic properties; Ab-initio; Lu2MnCoO6; Monte Carlo simulation; Critical exponents;
Extended line defects in BN, GaN, and AlN semiconductor materials: Graphene-like structures
Keywords: آب ابتدا به ساکن; Boron nitride; Aluminum nitride; Gallium nitride; Graphene-like; Ab-initio; Defects; III-V materials;
Electronic and magnetic properties of TbNi4Si: Ab initio calculations, mean field approximation and Monte Carlo simulation
Keywords: آب ابتدا به ساکن; Magnetic properties; Electronic structure; Magnetocaloric effect; Ab-Initio; DFT; Mean field approximation; Monte Carlo simulation
Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system
Keywords: آب ابتدا به ساکن; Complex hydrides; High Pressure DSC; Solid-state NMR; Ab-initio; Calphad;
First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework
Keywords: آب ابتدا به ساکن; Ab-initio; DFT; Pb; MOF; Hydrogen storage; Physisorption;
Structural, elastic, electronic and optical properties of black phosphorus, TiP and VP; ab initio study
Keywords: آب ابتدا به ساکن; Ab-initio; Elastic properties; Electronic band structure; Bulk moduli;
Thermoelectric studies of IV–VI semiconductors for renewable energy resources
Keywords: آب ابتدا به ساکن; Heat transfer; Renewable energy resources; Seebeck effect; Semiconductors; Ab-initio
Interfacial insight in multi-junction metal oxide photoanodes for water-splitting applications
Keywords: آب ابتدا به ساکن; Multi-junction; Water-splitting; Fe2O3; TiO2; Ab-initio;
Design of BAs-AlN monolayered honeycomb heterojunction structures: A first-principles study
Keywords: آب ابتدا به ساکن; Aluminum nitride; Boron arsenide; Heterojunctions; Ab-initio;
Ab initio calculations of X-ray magnetic circular dichroism spectra within the projector augmented wave method: An implementation into the VASP code
Keywords: آب ابتدا به ساکن; Ab-initio; First-principles; DFT; XAS; XMCD; PAW; VASP;
Enthalpies of formation of TM-X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data
Keywords: آب ابتدا به ساکن; Enthalpies of formation; Ab-initio; Calorimetry;
Ab-initio simulations at the atomic scale of an exceptional experimental photoluminescence signal observed in Ce3+-doped Y2O3 sesquioxide system
Keywords: آب ابتدا به ساکن; Y2O3:Ce3+; Luminescence; 4f-5d Transition; Ab-initio;
The effects of copper doping on photocatalytic activity at (101) planes of anatase TiO2: A theoretical study
Keywords: آب ابتدا به ساکن; Ab-initio; Copper dopant; TiO2; Water adsorption;
Ab-initio study of the structure and thermodynamic properties of Ti-Si-N at external pressure
Keywords: آب ابتدا به ساکن; Ab-initio; Ti-Si-N; Thermodynamic properties; External pressure;
Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study
Keywords: آب ابتدا به ساکن; DFT; Ab-initio; Al-doped graphene; Adsorption; Nanostructure sensor
Magnetic properties of the double perovskite Ba2NiUO6
Keywords: آب ابتدا به ساکن; Magnetic properties; Electronic structure; Double perovskite; Ab-initio; Mean field approximation; Monte Carlo simulation
Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compounds
Keywords: آب ابتدا به ساکن; Ab-initio; Energies of formation; NiAs-phases
On the simulation of indistinguishable fermions in the many-body Wigner formalism
Keywords: آب ابتدا به ساکن; Many-body Wigner equation; Monte Carlo methods; Quantum mechanics; Fermions; Ab-initio; Pauli exclusion principle; Fermi-Dirac statistics;
Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses
Keywords: آب ابتدا به ساکن; Solid solution strengthening; DFT; Ab-initio; Al alloys; Mg alloys; Ni alloys; Mg basal slip
Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations
Keywords: آب ابتدا به ساکن; Polypyrrole; DFT; Ab-initio; Gas sensor; B3LYP;