Keywords: مدل سازی DFT; Scheelite; Fluorite; Flotation; Collectors blend; Adsorption; DFT modeling;
مقالات ISI مدل سازی DFT (ترجمه نشده)
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Keywords: مدل سازی DFT; Phase transition; Spectroscopy; DFT modeling; Doping
Keywords: مدل سازی DFT; non-PGM catalysts; Oxygen reduction reaction; ORR; DFT modeling; Fuel cells;
Keywords: مدل سازی DFT; Metal-coumarin complexes; DFT modeling; IR; NMR; UV-vis; Bioactivity;
The cytochrome b6f complex: DFT modeling of the first step of plastoquinol oxidation by the iron-sulfur protein
Keywords: مدل سازی DFT; Photosynthetic electron transport; Iron-sulfur protein; Cytochrome b6f complex; Plastoquinol oxidation; DFT modeling; ADP and ATP; adenosine diphosphate and adenosine triphosphate, respectively; CBC cycle; Calvin-Benson cycle; Cyt; cytochrome; EPR; electr
Modeling the interaction of molybdenum species adsorbed on a pyrolytic graphite platform and correlations with XPS spectra at different ETAAS stages
Keywords: مدل سازی DFT; Molybdenum adsorption; ETAAS; XPS; Pyrolytic graphite surface; DFT modeling;
XPS-and-DFT analyses of the Pb 4f - Zn 3s and Pb 5d - O 2s overlapped ambiguity contributions to the final electronic structure of bulk and thin-film Pb-modulated zincite
Keywords: مدل سازی DFT; Zinc oxide; Zincite; Ion implantation; DFT modeling; Clusterization; Lead;
Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions
Keywords: مدل سازی DFT; Polyoxometalates; Keggin ion; Redox potentials; DFT modeling; Electrolyte environment;
Effect of amino acids on the precipitation kinetics and Ca isotopic composition of gypsum
Keywords: مدل سازی DFT; Calcium isotopes; Gypsum precipitation; Amino acids; Surface selective inhibition; Surface specific fractionation factors; DFT modeling;
Soft electronic structure modulation of surface (thin-film) and bulk (ceramics) morphologies of TiO2-host by Pb-implantation: XPS-and-DFT characterization
Keywords: مدل سازی DFT; Titanium dioxide; Ion implantation; Lead; DFT modeling; Bandgap;
Novel silver(I) complexes of coumarin oxyacetate ligands and their phenanthroline adducts: Biological activity, structural and spectroscopic characterisation
Keywords: مدل سازی DFT; Coumarin; Phenanthroline; Ag(I) complexes; DFT modeling; Biological activity; X-ray structure
Sn-loss effect in a Sn-implanted a-SiO2 host-matrix after thermal annealing: A combined XPS, PL, and DFT study
Keywords: مدل سازی DFT; Quartz; Ion implantation; Photoluminescence; Soft X-ray; DFT modeling;
Modulation of photophysics and photostability of cationic coumarin 1 dye upon inclusion with macrocyclic host cucurbit[7]uril
Keywords: مدل سازی DFT; Cationic coumarin 1; Cucurbit[7]uril; Host–guest inclusion; Laser dye; DFT modeling
Experimental and DFT study of the degradation of 4-chlorophenol on hierarchical micro-/nanostructured oxide films
Keywords: مدل سازی DFT; ZnO hierarchical nanostructures; Electrochemical deposition; Photocatalysis; 4-Chlorophenol degradation; DFT modeling;
Synthesis and structure of novel ferrocene-containing β-carbolines including polycondensed derivatives with the elements of planar-, central- and conformational chirality
Keywords: مدل سازی DFT; Condensed ferrocene; β-carboline; Tandem diastereoselective cyclization; Loss of iron from ferrocene; Planar chirality; Conformational chirality; DFT modeling; NMR spectroscopy
Spectroscopic studies, DFT calculations, and cytotoxic activity of novel silver(I) complexes of hydroxy ortho-substituted-nitro-2Â H-chromen-2-one ligands and a phenanthroline adduct
Keywords: مدل سازی DFT; Ag(I) complexes; Coumarin derivatives; DFT modeling; SOD activity; Cytotoxic activity;
Thiourea linked peracetylated glucopyranosyl-anthraquinone conjugate as reversible ON-OFF receptor for fluoride in acetonitrile
Keywords: مدل سازی DFT; Thiourea linked peracetylated glucopyranosyl-anthraquinone conjugate; Fluoride sensing; Fluorimetric and colorimetric reversible ON-OFF sensor; Formation of HF2-; INHIBIT logic gate; DFT modeling;
Crystal structure, configurational and DFT-NEDA analysis of nickel(II) complexes with pentadentate ed3a-type ligands
Keywords: مدل سازی DFT; Nickel(II) complexes; ed3a-Type ligands; Crystal structure; DFT modeling; NEDA analysis
Crystal structure, configurational and density functional theory analysis of nickel(II) complexes with pentadentate 1,3-pd3a-type ligands
Keywords: مدل سازی DFT; Nickel(II) complexes; pd3a-Type ligands; Crystal structure; DFT modeling; NEDA analysis;
Antitumor effects of a tetradentate amido-carboxylate ligands and corresponding square-planar palladium(II) complexes toward some cancer cells. Crystal structure, DFT modeling and ligand to DNA probe Docking simulation
Keywords: مدل سازی DFT; Palladium(II) complexes; Antitumor activity; Crystal structure; DFT modeling; Docking
Monomer- and polymer radicals of vinyl compounds: EPR and DFT studies of geometric and electronic structures in the adsorbed state
Keywords: مدل سازی DFT; Vinyl radicals; Adsorption; EPR; DFT modeling; Propagating radicals; Spectrum simulation
Increasing complexity models for describing the generation of substrate radicals at the active site of ethanolamine ammonia-lyase/B12
Keywords: مدل سازی DFT; Ethanolamine ammonia-lyase; Protein environment effects; Polarizable continuum model PCM; Full/partial protonation catalysis; Distonic radical cation; DFT modeling;
Structural study of selenium(IV) substitutions in calcite
Keywords: مدل سازی DFT; Selenium; Calcite; Co-precipitation; Neutron diffraction; EXAFS; DFT modeling
Quantum chemical studies for oxidation of morpholine by Cytochrome P450
Keywords: مدل سازی DFT; Morpholine biodegradation; DFT modeling; Cytochrome P450; Enzymatic oxidation
Is the CO frequency shift a reliable indicator of coumarin binding to metal ions through the carbonyl oxygen?
Keywords: مدل سازی DFT; Ag(I); Cu(II) complexes; Coumarin; DFT modeling; Electronic structure; IR spectra;
Theoretical modeling of electrochemical interactions in bimetallic molybdenum nitrosyl complexes incorporating saturated bridges
Keywords: مدل سازی DFT; Molybdenum nitrosyl binuclear complex; Tris(pyrazolyl)borato ligand; Electrochemical interactions; Mixed-valence systems; DFT modeling
DFT quantum chemical modeling of the interaction of alkenes with Cu+ sites in zeolites
Keywords: مدل سازی DFT; Alkene activation; IR spectra; Copper active sites; CuZSM-5; DFT modeling
Trends in the chemical properties of early transition metal carbide surfaces: A density functional study
Keywords: مدل سازی DFT; Metal carbides; DFT modeling; Electronic properties;