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Now showing items 11-15 of 15
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learnin
(Computational Materials Science, 2021-04-23)
Zeolite frameworks can provide pores that enable selective heavy metals sorption, making these materials promising for energy-efficient heavy metals capture. In the present study, the adsorption of hazardous heavy metal ...
The role of N,N-chelate ligand on the reactivity of (?(6)-p-cymene)Ru(II) complexes: kinetics, DNA and protein interaction studies.
(ournal of Coordination Chemistry, 2019-09-20)
This study reports the kinetic studies of aqua complexes (Ru1–Ru6) as well as the calf-thymus DNA (CT-DNA) and bovine serum albumin binding studies of their chloro derivatives (Ru7–Ru11). The rate of substitution of the ...
Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading
(Journal of Molecular Liquids, 2022-06-01)
The development of highly efficient adsorbents, especially those that can harvest anions like CrO42−, AsO43−, NO3– and PO43−, is one of the principal challenges in the water treatment field. The current study utilized a ...
Ethernal Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study
(Journal of Cluster Science, 2022-08-26)
We illustrate the mechanism for the C–O, C–H and O–H bond activation in the coupling of ethanol to butanol over small coinage clusters (copper, silver and gold). It is found that charge transfer interactions between the ...
The effect of substituents on the reactivity of dichloridotriphenylphosphinoruthenium(II) complexes: kinetic and mechanistic study
(JOURNAL OF COORDINATION CHEMISTRY, 2021-03-24)
The rates of substitution of chloro ligands from a series of ruthenium(II) complexes, [Ru(κ3-L)(PPh3)Cl2] (L = 2,2′:6′,2′′-terpyridine, 1; 4′-(4-methylphenyl)-2,2′:6′,2′′-terpyridine, 2; 4,4′4″-tri-tert-butyl-2,2′:6′,2′′ ...