305 citations · 1.7k across the 51 of their papers we have counts for
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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…
Free energy of liquid water on the basis of quasi-chemical theory and ab initio molecular dynamics
D. Asthagiri, Lawrence R. Pratt, J. D. Kress
We use ab initio molecular dynamics as a basis for quasi-chemical theory evaluation of the free energy of water near conventional liquid thermodynamic states. The PW91, PBE, and re…
The hydration state of HO(aq)
D. Asthagiri, Lawrence R. Pratt, J. D. Kress +1
The HO(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently po…
Self Consistent Molecular Field Theory for Packing in Classical Liquids
Lawrence R. Pratt, Henry S. Ashbaugh
Building on a quasi-chemical formulation of solution theory, this paper proposes a self consistent molecular field theory for packing problems in classical liquids, and tests the t…
Absolute Hydration Free Energies of Ions, Ion-Water Clusters, and Quasi-chemical Theory
D. Asthagiri, Lawrence R. Pratt, H. S. Ashbaugh
Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies…
Quasi-chemical study of Be(aq) speciation
D. Asthagiri, Lawrence R. Pratt
Be(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydratio…