Keywords: شبیه سازی DFT; Carbonatite gangue minerals; Alkyl hydroxamic acid collectors; Sodium silicate; Surface interaction; DFT simulation; Froth flotation;
مقالات ISI شبیه سازی DFT (ترجمه نشده)
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Keywords: شبیه سازی DFT; RE minerals; Bastnäsite; Monazite; Dolomite; Flotation; DFT simulation;
Keywords: شبیه سازی DFT; 2,3-Butanediol; Butene; Kinetic study; Cu/ZSM-5; Cu/Y; Hydrogenation; Hydrodeoxygenation; Dehydrogenation; DFT simulation;
Keywords: شبیه سازی DFT; Ionic liquids; Rare earth elements; Solvent extraction; DFT simulation;
Keywords: شبیه سازی DFT; Ionic liquid; Rare earth elements; Liquid-liquid separation; Interfacial interactions; DFT simulation;
Keywords: شبیه سازی DFT; Carbon chains; Nonlinear atomic vibrations; DFT simulation; Normal mode softening; Phase transitions;
Keywords: شبیه سازی DFT; Rare earth minerals; Ionic liquids; Liquid-liquid mineral separation; DFT simulation;
Keywords: شبیه سازی DFT; Actin depolymerization; Cucurbitacin; DFT simulation; Motional correlation; Quantum mechanics
Construction of crystal defect sites in N-coordinated UiO-66 via mechanochemical in-situ N-doping strategy for highly selective adsorption of cationic dyes
Keywords: شبیه سازی DFT; Mechanochemical in-situ N-coordination strategy; UiO-66 modification; Selective adsorption; Cationic dyes; Textural characterization; DFT simulation;
Controlled incorporation homogeneous Ti-doped SBA-15 for improving methylene blue adsorption capacity
Keywords: شبیه سازی DFT; Ti-SBA-15; DFT simulation; Masking effect; Adsorption; Regenerability;
Effect of yttrium doping on the formation and stability of βâtungsten powder
Keywords: شبیه سازی DFT; β-W; Spray drying; Hydrogen reduction; DFT simulation;
A novel heterogeneous photocatalyst for Cr (VI) reduction via planting silicotungstic acid on the surface of calcium tantalate
Keywords: شبیه سازی DFT; Silicotungstic acid; Ca2Ta2O7; Cr(VI) ions; Photocatalytic reduction; DFT simulation;
Enhanced interfacial contact of dopamine bridged melamine-graphene/TiO2 nano-capsules for efficient photocatalytic degradation of gaseous formaldehyde
Keywords: شبیه سازی DFT; Melamine-graphene/TiO2 nano-capsule; Enhanced interfacial contact; Photocatalytic degradation; Gaseous formaldehyde; DFT simulation;
Understanding the interactions of thiophosphorus collectors with chalcopyrite through DFT simulation
Keywords: شبیه سازی DFT; Thiophosphorus collectors; Chalcopyrite; Flotation; DFT simulation;
Development of computer code for deconvolution of thermoluminescence glow curve and DFT simulation
Keywords: شبیه سازی DFT; Thermoluminescence; Deconvolution; Quantum Espresso; DFT simulation; LiF;
Graphene-like MoS2 containing adsorbents for Hg0 capture at coal-fired power plants
Keywords: شبیه سازی DFT; Hg0 capture; MoS2 nanosheet; Graphene-like materials; Sulphurization ratio; DFT simulation;
Fe3+ doping promoted N2 photofixation ability of honeycombed graphitic carbon nitride: The experimental and density functional theory simulation analysis
Keywords: شبیه سازی DFT; Graphitic carbon nitride; Honeycomb structure; Nitrogen photofixation; Fe3+ doping; DFT simulation;
Enhanced interaction of nickel clusters with pyridinic-N (B) doped graphene using DFT simulation
Keywords: شبیه سازی DFT; Doped-graphene; Nickel clusters; Interaction; Nitrogen or Boron doping; Stability; DFT simulation;
Collector attachment to lead-activated sphalerite - Experiments and DFT study on pH and solvent effects
Keywords: شبیه سازی DFT; Diisobutyl dithiophosphinate; Aerophine collector; Lead activation; Sphalerite; Flotation; DFT simulation; Solvent and pH effects; XPS;
CO2 adsorption-assisted CH4 desorption on carbon models of coal surface: A DFT study
Keywords: شبیه سازی DFT; Carbon surface model; CO2 adsorption; CH4 desorption; Adsorption-assisted desorption (AAD); DFT simulation; Adsorption Energy;
DFT study of electron affinity of hydrogen terminated β-Si3N4
Keywords: شبیه سازی DFT; DFT simulation; Electron affinity; Hydrogen termination; Silicon nitride; Electron emission; Detector
DFT study of electron affinity of alkali metal termination on clean and oxygenated β-Si3N4
Keywords: شبیه سازی DFT; DFT simulation; Electron affinity; Silicon nitride; Alkali metal termination; Secondary electron emission; Photon detector
Effect of interfaces of grain boundary Al2CuLi plates on fracture behavior of Al-3Cu-2Li
Keywords: شبیه سازی DFT; TEM; Grain boundary precipitates; Al-Li alloys; DFT simulation; Fracture behavior;
Electrochemical nucleophilic synthesis of di-tert-butyl-(4-[18F]fluoro-1,2-phenylene)-dicarbonate
Keywords: شبیه سازی DFT; PET; Radiochemistry; Electrochemical radiosynthesis; Nucleophilic radiofluorination; Aromatic substitution; DFT simulation
Acid properties of WOx/t-ZrO2 under hydrothermal environments: A periodic DFT study
Keywords: شبیه سازی DFT; Solid acid; WOx/t-ZrO2; Hydration; DFT simulation; Hydrothermal environments;
Coupling infrared multiphoton dissociation spectroscopy, mass-spectrometry and ion mobility spectrometry for the determination of structures of angiotensin II cations
Keywords: شبیه سازی DFT; Peptide spectroscopy; Gas-phase; Ion mobility; DFT simulation; IRMPD
Product distribution of tricyclopentadiene from cycloaddition of dicyclopentadiene and cyclopentadiene: A theoretical and experimental study
Keywords: شبیه سازی DFT; Dicyclopentadiene; Cyclopentadiene; Tricyclopentadiene; Cycloaddition; DFT simulation