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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 ...
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 ...
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 ...
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 ...