18 citations · 47 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
Comparison of Single-Ion Molecular Dynamics in Common Solvents
A. Muralidharan, L. R. Pratt, M. I. Chaudhari +1
Laying a basis for molecularly specific theory for the mobilities of ions in solutions of practical interest, we report a broad survey of velocity autocorrelation functions (VACFs)…