Keywords: محاسبه تابع عملکردی تراکم (DFT); Supercritical alcohol; The Conrad-Limpach thermal cyclization; High-temperature and high-pressure microreactor; Pseudo-first-order rate constant; Activation energy; Density functional theory (DFT) calculation
مقالات ISI محاسبه تابع عملکردی تراکم (DFT) (ترجمه نشده)
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Keywords: محاسبه تابع عملکردی تراکم (DFT); Aluminosilicate; Brønsted acid sites; Glycerol dehydration; Density functional theory (DFT) calculation; Mechanistic study
Chemical synthesis, crystal structure, vibrational spectroscopy, non-linear optical properties and DFT calculation of bis (2,6-diaminopyridinium) sulfate monohydrate
Keywords: محاسبه تابع عملکردی تراکم (DFT); Hybrid material; X-ray diffraction; Infrared spectroscopy; NLO response; Density functional theory (DFT) calculation;
The bi-layered precipitate phase ζ in the Al-Ag alloy system
Keywords: محاسبه تابع عملکردی تراکم (DFT); Precipitation; Atomic structure; Scanning transmission electron microscopy (STEM); Density functional theory (DFT) calculation; Aluminium alloys;
Cobalt(II) tris(2-pyridylmethyl)amine complexes [Co(TPA)X]+ bearing coordinating anion (XÂ =Â Clâ, Brâ, Iâ and NCSâ): synthesis and application for carbon dioxide reduction
Keywords: محاسبه تابع عملکردی تراکم (DFT); Carbon dioxide reduction; Cobalt tripodal ligands; Anion effect; Visible-light driven; Density functional theory (DFT) calculation;
Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study
Keywords: محاسبه تابع عملکردی تراکم (DFT); Hydrogen adsorption and storage; Defective graphene; Lithium-doped; Binding energy; Adsorption energy; Density functional theory (DFT) calculation;
Raman light scattering, infrared absorption and neutron scattering studies of the phase transition and reorientational dynamics of H2O ligands and ClO4↙ anions in [Ca(H2O)4](ClO4)2✠
Keywords: محاسبه تابع عملکردی تراکم (DFT); RS and FT-IR spectroscopies; inelastic incoherent neutron scattering (IINS); density functional theory (DFT) calculation; phonon density of states
Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly(oxadiazole) membranes
Keywords: محاسبه تابع عملکردی تراکم (DFT); Quantum theory of atoms in molecules (QTAIM) analysis; Density functional theory (DFT) calculation; Proton exchange; Sulfonated membrane; Phosphonated membrane;
Theoretical investigation of proton-transfer in different membranes for PEMFC applications in low humidity conditions
Keywords: محاسبه تابع عملکردی تراکم (DFT); Quantum theory of atoms in molecules (QTAIM) analysis; Density functional theory (DFT) calculation; Proton exchange; Sulfonated membrane;
The nature of active sites of Ni2P electrocatalyst for hydrogen evolution reaction
Keywords: محاسبه تابع عملکردی تراکم (DFT); Ni2P catalyst; Hydrogen evolution reaction (HER); Density functional theory (DFT) calculation; Hydrogen adsorption
Synthesis, crystal structure, thermal analysis and vibrational spectroscopy accomplished with DFT calculation of new hybrid compound [2-CH3C6H4NH3]HSO4.H2O
Keywords: محاسبه تابع عملکردی تراکم (DFT); Hybrid material; X-ray diffraction; Thermal analysis (TG-DTA); Infrared and Raman spectroscopy; Density functional theory (DFT) calculation;
Gemini trisiloxane surfactant: Synthesis and flotation of aluminosilicate minerals
Keywords: محاسبه تابع عملکردی تراکم (DFT); Reverse flotation; Aluminosilicate minerals; Diasporic bauxite ores; Gemini trisiloxane surfactant; Density functional theory (DFT) calculation;
Novel ring A rearranged isomers with γ-lactone from the fruits of Aphanamixis grandifolia
Keywords: محاسبه تابع عملکردی تراکم (DFT); Limonoids; Isomers; Acetylated derivative; Density functional theory (DFT) calculation; Interconverting mechanism; Meliaceae;
A pair of tirucallane C27-triterpenoid cyclopentenone epimers from the stem barks of Aphanamixis grandifolia
Keywords: محاسبه تابع عملکردی تراکم (DFT); Aphagranins A and B; Density functional theory (DFT) calculation; Electronic circular dichroism (ECD); Antiproliferative activities; Meliaceae;
DFT study of 2-butyne-1,4-diol adsorption on Ni(1Â 1Â 1) or Ni(1Â 0Â 0) clusters
Keywords: محاسبه تابع عملکردی تراکم (DFT); Adsorption; 2-Butyne-1,4-diol; Ni cluster model surface; Density functional theory (DFT) calculation; Natural bond orbital (NBO) method; Natural electron configuration (NEC);
Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes
Keywords: محاسبه تابع عملکردی تراکم (DFT); MMX; Magnetic interaction; Effective exchange integral (Jab); Density functional theory (DFT) calculation; Potential surface