Keywords: تابع تابع تابع (DFT) محاسبات; Myricetin; Myricitrin; Density functional theory (DFT) calculations; FT-IR and FT-Raman spectra; OH stretching frequencies; Intramolecular hydrogen bonding;
مقالات ISI تابع تابع تابع (DFT) محاسبات (ترجمه نشده)
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Keywords: تابع تابع تابع (DFT) محاسبات; Hydroformylation; Rhodium; Monodentate; Density functional theory (DFT) calculations
Keywords: تابع تابع تابع (DFT) محاسبات; Lithium-sulfur batteries; Copolymer binder; Chemical affinity; Polysulfide intermediates; Density functional theory (DFT) calculations;
Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe(1â¯0â¯0) surfaces: A density functional theory study
Keywords: تابع تابع تابع (DFT) محاسبات; Density functional theory (DFT) calculations; Fe(1â¯0â¯0); Vacancy defects; Dissociation energy barrier; Diffusion path;
“Turn-On” fluorescent chemosensor based on β-diketone for detecting Th4+ ions in Aqueous Solution and application in living cell imaging
Keywords: تابع تابع تابع (DFT) محاسبات; Fluorescent sensor; Thorium ions (Th4+); β-diketone; Density functional theory (DFT) calculations; Cell imaging;
Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study
Keywords: تابع تابع تابع (DFT) محاسبات; Iron-based carbides; Precipitates in steels; Formation and stability; Density functional theory (DFT) calculations;
Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy
Keywords: تابع تابع تابع (DFT) محاسبات; Polycyclic aromatic hydrocarbons (PAH); Infrared; Density Functional Theory (DFT) calculations
Isolation of biochanin A, an isoflavone, and its selective sensing of copper(II) ion
Keywords: تابع تابع تابع (DFT) محاسبات; Biochanin A; Fluorescent sensor; Intramolecular charge transfer (ICT); Job's plot; Density functional theory (DFT) calculations;
Magnetic properties of single crystal alpha-benzoin oxime: An EPR study
Keywords: تابع تابع تابع (DFT) محاسبات; EPR; Single crystal; Oxime; Iminoxy radical; Alpha-benzoin oxime; Density functional theory (DFT) calculations
Electronic and vibrational circular dichroism spectra of (R)-(â)-apomorphine
Keywords: تابع تابع تابع (DFT) محاسبات; Apomorphine; Vibrational circular dichroism (VCD); Density functional theory (DFT) calculations; Electronic circular dichroism (ECD); Solvent effects; Intramolecular hydrogen bond;
Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes
Keywords: تابع تابع تابع (DFT) محاسبات; Density functional theory (DFT) calculations; Carbon monoxide; Armchair single-walled carbon nanotubes (SWCNTs); Physisorption
Understanding the fingerprint region in the infra-red spectra of perfluorinated ionomer membranes and corresponding model compounds: Experiments and theoretical calculations
Keywords: تابع تابع تابع (DFT) محاسبات; Fuel cells; Nafion, Aquivion, 3M membranes; Model compounds; Attenuated total reflection-FTIR (ATR-FTIR) spectra; Density functional theory (DFT) calculations;
Structural elucidation of 4â²-epiadriamycin by nuclear magnetic resonance spectroscopy and comparison with adriamycin and daunomycin using quantum mechanical and restrained molecular dynamics approach
Keywords: تابع تابع تابع (DFT) محاسبات; 4â²-Epiadriamycin; Adriamycin; Daunomycin; 1H and 13C 2D NMR; Gauge-Invariant Atomic Orbital (GIAO) method; Density functional theory (DFT) calculations; Restrained molecular dynamics; Molecular basis of drug action;
Structures and properties of metal-free and copper tetrakis(thiadiazole) porphyrazine and metal-free tetrakis(selenodiazole) porphyrazine based on density functional theory calculations
Keywords: تابع تابع تابع (DFT) محاسبات; Tetrakis(thiadiazole) porphyrazine; Tetrakis(selenodiazole) porphyrazine; UV-vis spectrum; IR spectrum; Density functional theory (DFT) calculations;