173 citations · 883 across the 23 of their papers we have counts for
24 papers
Hydrated anions: From clusters to bulk solution with quasi-chemical theory
Diego T. Gomez, Lawrence R. Pratt, Dilipkumar N. Asthagiri +1
The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of…
Hydration Mimicry by Membrane Ion Channels
Mangesh I. Chaudhari, Juan M. Vanegas, L. R. Pratt +2
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if those protein channels provide environments similar to the aqueous solution hyd…
Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Cl(aq) \emph{vs.} F(aq)
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Anion hydration is complicated by H-bond donation between neighboring water molecules in addition to H-bond donation to the anion. This situation can lead to competing structures f…
Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F) Anion Hydration
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as…
Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase
Ajay Muralidharan, Mangesh I. Chaudhari, Lawrence R. Pratt +1
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer…
Strontium and Barium in Aqueous Solution and a Potassium Channel Binding Site
Mangesh I Chaudhari, Susan B Rempe
Ion hydration structure and free energy establish criteria for understanding selective ion binding in potassium K+ ion channels, and may be significant to understanding blocking me…