Computational, experimental details, and biological raw data accompanying the publication: "The synthesis and characterization of a nanomagnetite with potent antibacterial activity and low mammalian toxicity".

This data file includes experimental details on how to make uncoated iron oxide nanoparticles using a green electrochemical method. It provides the raw data on the antibacterial activity of one of these formulations, and the full computational data and methodology used to generate that data, of several different magnetite clusters of specific spin multiplicities for 4, 5, 7 and 9 iron atom magnetite clusters. This data will assist other researchers wishing to replicate or expand on these results for the investigation and use of nanomagnetite for antibacterial applications.

An Evolving Insight into Chiral H-Bond Catalyzed Aza-Henry Reactions: A Cooperative Role for Noncovalent Attractive Interactions Unveiled by Density Functional Theory.

The role of cooperative effects arising from noncovalent attractive interactions as a vital factor governing stereoinduction in chiral H-bond catalyzed aza-Henry reactions is reported. Supporting this finding were density functional theory (DFT) calculations which revealed a shape and size dependency existed between the catalyst and substrates that when matched lead to high enantioselectivity, as reflected by favorable activation parameters. Associated with optimal catalyst and substrate pairing were a closed catalytic binding pocket and a synclinal orientation of the substrates that reinforced favorable stereoelectronic effects and dispersive type forces.