7 citations · 8 across the 3 of their papers we have counts for
6 papers · 1 filter
Inner Shell Definition and Absolute Hydration Free Energy of K+(aq) on the Basis of Quasi-chemical Theory and Ab Initio Molecular Dynamics
Susan B. Rempe, D. Asthagiri, Lawrence R. Pratt
K+(aq) ion is an integral component of many cellular processes, amongst which the most important, perhaps, is its role in transmitting electrical impulses along the nerve. Understa…
Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid
Lawrence R. Pratt, Randall A. LaViolette, Maria A. Gomez +1
We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solv…
The hydration number of Na+ in liquid water
Susan B. Rempe, Lawrence R. Pratt
An `ab initio' molecular dynamics simulation of a Na+ ion in aqueous solution is presented and discussed. The calculation treats a Na+ ion and 32 water molecules with periodic boun…
The Hydration Number of Li+ in Liquid Water
Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer +3
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be…
Molecular Realism in Default Models for Information Theories of Hydrophobic Effects
M. A. Gomez, L. R. Pratt, G. Hummer +1
This letter considers several physical arguments about contributions to hydrophobic hydration of inert gases, constructs default models to test them within information theories, an…
Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids
Lawrence R. Pratt, Shekhar Garde, Gerhard Hummer
Recent progress on molecular theories of hydration of nonpolar solutes in aqueous solution has led to new ways of thinking about the old issue of free, or "available," volume in li…