2 papers
physics.chem-ph2014
Octa-coordination and the hydrated Ba2+(aq) ion
Mangesh I. Chaudhari, Marielle Soniat, Susan B. Rempe
The hydration structure of Ba^{2+} ion is important for understanding blocking mechanisms in potassium ion channels. Here, we combine statistical mechanical theory, ab initio molec…
physics.chem-ph2014
Hydration of Kr(aq) in dilute and concentrated solutions
M. I. Chaudhari, D. Sabo, L. R. Pratt +1
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy o…