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Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning.
(Science Direct, 2021-07)
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 ...
Computational screening of zeolites for the adsorption of selected pharmaceutical pollutants
(SN Applied Sciences, 2020-10-27)
Molecular simulations have been used as a screening tool to identify promising zeolites for the removal of selected pharmaceutical pollutants. 40 zeolites with different structural and chemical configurations were studied. ...
Ethanol 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 ...
Degradation characteristics of metribuzin in soils within the Nzoia River Drainage Basin, Kenya
(Toxicological and Environmental Chemistry, 2015-12-31)
Metribuzin, a triazinone herbicide, is heavily used within the expansive Nzoia River Drainage Basin in Kenya for the optimization of sugarcane yields. For field experiments, soils were spiked with metribuzin and amended ...
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′′ ...
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 ...
The influence of α,α′-diimine bridging ligand on the reactivity of binuclear para-cymene ruthenium(II) complexes. Kinetic, mechanistic and computational study
(Inorganica Chimica Acta journal, 2021-01)
Substitution kinetics of the aqua ligands in four binuclear ruthenium(II) para-cymene complexes with different α,α′-diimine bridging ligands [2-pyridylaldazine (Ru-1), p-phenylenebis(picoline)aldimine (Ru-2), p-biphenyle ...
Tuning the reactivity of ruthenium(II) terpyridyl complexes using auxiliary ligands: kinetic and mechanistic studies
(Reaction Kinetics, Mechanisms and Catalysis, 2022-07-22)
Substitution behavior of the labile aqua ligand in four mononuclear ruthenium(II) terpyridyl complexes with different auxiliary N (pyridine) (Ru1), N^N (2,2′-bipyridyl (Ru2), 2′-(2-pyridyl)quinoline (Ru3), 2,2′-biqunoline ...
Chlorpyrifos Degradation in Soils with Different Treatment Regimes Within Nzoia River Drainage Basin, Kenya
(Bulletin of Environmental Contamination and Toxicology, 2015-03-24)
Two organic amendments, filter mud compost and Tithonia diversifolia leaves generated within a sugarcane growing area were used to enhance the degradation of chlorpyrifos in soil. Filter mud compost and T. diversifolia ...