24 citations · 113 across the 16 of their papers we have counts for
4 papers · 1 filter
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…
Concentration dependence of the Flory-Huggins interaction parameter in aqueous solutions of capped PEO chains
M. I. Chaudhari, L. R. Pratt, M. E. Paulaitis
The dependence on volume fraction of the Flory-Huggins describing the free energy of mixing of polymers in water is obtained by exploiting the c…
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…
Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water
M. I. Chaudhari, L. R. Pratt, M. E. Paulaitis
Parallel-tempering MD results for a CH(CH-O-CH)CH chain in water are exploited as a data-base for analysis of collective structural characteristics of the PEO g…