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physics.chem-ph2003
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…
physics.chem-ph2003
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…
physics.chem-ph2003
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…