Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase.

To investigate the ability of alkaline earth metal ions to tune ion-mediated DNA adsorption, hydrated Mg, Ca, Sr, and Ba ions bound to a carboxylate anion, phosphate anion, and guanine nucleobase were modeled using density functional theory (DFT) and a combined explicit and continuum solvent model. The large first solvation shell of Ba requires a larger solute cavity defined by a solvent-accessible surface, which is used to model all hydrated ions. Alkaline earth metal ions bind indirectly or directly to each binding site.

Near-Thermal Reactions of Au(S,D) and AuX with CHX (X = Br, I): A Combined Experimental and Computational Analysis.

Reactions of Au(S,D) and AuX with CHX (X = I and Br) were performed in the gas phase by utilizing a selected-ion drift cell reactor. These experiments were done at room temperature as well as reduced temperature (∼200 K) at a total pressure of 3.5 Torr in helium.