24 citations · 113 across the 16 of their papers we have counts for
Showing 2014 · physics.chem-phShow all
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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…
physics.chem-ph2014
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…