Keywords: مدل سازی DFT; IR-MPD spectroscopy; Transition metal coordination complexes; DFT modelling; Cryo ion trapping;
مقالات ISI مدل سازی DFT (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: مدل سازی DFT; Perovskite nano-heaters; Microwave irradiation; DFT modelling; Direct catalyst heating;
Mechanism of hydrodeoxygenation (HDO) in anisole decomposition over metal loaded Brønsted acid sites: Density Functional Theory (DFT) study
Keywords: مدل سازی DFT; Phs; phenolic compounds; AHs; aromatic hydrocarbons; Brøn; Brønsted acid sites; Anisole; Catalytic decomposition; Hydrodeoxygenation; DFT modelling; Bi-functional catalysts;
Crystallographic evolution of MAX phases in proton irradiating environments
Keywords: مدل سازی DFT; MAX phases; Nuclear; Accident tolerant fuel coatings; DFT modelling; X-ray diffraction and proton irradiation;
A DFT study on the speciation of aqueous gold and copper cyanide complexes
Keywords: مدل سازی DFT; Copper complexes; Gold; Cyanide; DFT modelling;
Microwave-assisted synthesis of amine functionalized mesoporous polydivinylbenzene for CO2 adsorption
Keywords: مدل سازی DFT; Microwave synthesis; Mesoporous polymers; PDVB; Amine functionalized; CO2; adsorption; Post-combustion; DFT modelling;
Synthesis and detailed conformational analysis of new naphthoxazino[2,3-a]benz[c]azepine and naphthoxazino[2,3-a]thieno[3,2-c]pyridine derivatives
Keywords: مدل سازی DFT; Aminonaphthol; DFT modelling; Mannich reaction; Microwave reaction; ortho-quinonemethide;
Interplay between propylene and H2S co-adsorption on the H2 flux characteristics of Pd-alloy membranes employed in propane dehydrogenation (PDH) processes
Keywords: مدل سازی DFT; Pd-Ag membrane; H2S; Propylene; Coke formation; DFT modelling;
2,3-Dihydroimidazo[1,2-b]ferroceno[d]pyridazines and a 3,4-dihydro-2H-pyrimido[1,2-b]ferroceno[d]pyridazine: Synthesis, structure and in vitro antiproliferation activity on selected human cancer cell lines
Keywords: مدل سازی DFT; Fused ferrocene; Pyridazine planar chirality; Central chirality; DFT modelling; NMR spectroscopy; Anticancer activity
Synthesis and structure of planar chiral ferroceno[d]pyridazinones, the first representatives of a novel class of fused metallocenes
Keywords: مدل سازی DFT; Condensed ferrocene; Pyridazine; Planar chirality; DFT modelling; NMR spectroscopy
Li-ion migration in Li2FeSiO4-related cathode materials: A DFT study
Keywords: مدل سازی DFT; Li-ion batteries; Cathode materials; Orthosilicates; DFT modelling; Diffusion
Molecular structure and spectroscopic studies on novel complexes of coumarin-3-carboxylic acid with Ni(II), Co(II), Zn(II) and Mn(II) ions based on density functional theory
Keywords: مدل سازی DFT; Coumarin; Metal complexes; DFT modelling; TDDFT; IR; NMR
A DFT study of the reactions of O3 with Hg° or Br−
Keywords: مدل سازی DFT; Mercury; Ozone; Bromide; DFT modelling
The solvates of 1,2-bis(bromomethyl)-3,4,5,6-tetraphenylbenzene
Keywords: مدل سازی DFT; α,αâ²-o-Xylene dibromides; Propellanes; Crystal structures; Solvates; DFT modelling;
Raman spectra of partially oriented sp2 carbon films: Experimental and modelled
Keywords: مدل سازی DFT; Raman spectra; Carbon films; Electron diffraction; Peak assignment; DFT modelling; sp2 bonding