Prediction of zwitterion hydration and ion association properties using machine learning.
Sign Up to like & getrecommendations! Published in 2023 at "Soft matter"
DOI: 10.1039/d3sm00062a
Abstract: Molecular dynamics simulations were performed to study the hydration and ion association properties of a library of zwitterionic molecules with varying charged moieties and spacer chemistries in pure water and with Na+ and Cl- ions.… read more here.
Keywords: association properties; hydration; hydration ion; ion association ... See more keywords
Study on the Equilibria of Chelate Formation and the Ion-association of Anionic Chelate of Germanium(IV) with 4-Nitrocatechol and 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium Cation
Sign Up to like & getrecommendations! Published in 2019 at "Russian Journal of Inorganic Chemistry"
DOI: 10.1134/s0036023619100152
Abstract: The complex formation and the ion-association of the ion-pair formed between the anionic chelate of molybdenum(VI)‒3,5-dinitrocatechol (3,5-DNC) with the cation of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) in the liquid–liquid extraction system Mo(VI)‒3,5-DNC‒MTT‒H2O‒CHCl3 was studied by spectrophotometry. The… read more here.
Keywords: ion association; chelate; formation ion; ion ... See more keywords
Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry
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DOI: 10.1149/2.1061914jes
Abstract: We provide a quantum chemical computational framework to calculate ion association constants relevant to lithium ion battery electrolytes. We compare our method to reported experimental values as the solvent, cation, and anion are varied. For… read more here.
Keywords: ion association; chemistry; ion; association constants ... See more keywords