147 citations · 319 across the 5 of their papers we have counts for
4 papers · 1 filter
Water adsorption and dissociation on BeO (001) and (100) surfaces
Maria A. Gomez, Lawrence R. Pratt, Joel D. Kress +1
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. De…
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…
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…