7 citations · 8 across the 3 of their papers we have counts for
8 papers
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…
Scaled-Particle Theory and the Length-scales Involved in Hydrophobic Hydration of Aqueous Biomolecular Assemblies
Henry S. Ashbaugh, Lawrence R. Pratt
Hydrophobic hydration plays a crucial role in self-assembly processes over multiple length-scales, but the extrapolation of molecular-scale models to larger length-scale hydration…
Hydration of Krypton and Consideration of Clathrate Models of Hydrophobic Effects from the Perspective of Quasi-Chemical Theory
Henry S. Ashbaugh, D. Asthagiri, Lawrence R. Pratt +1
AIMD results on a liquid krypton-water system are compared to recent XAFS results for the radial hydration structure for a Kr atom in liquid water solution. The comparisons with th…
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…