147 citations · 758 across the 18 of their papers we have counts for
5 papers · 1 filter
Stoichiometrically-informed symbolic regression for extracting chemical reaction mechanisms from data
Manuel Palma Banos, Joel D. Kress, Rigoberto Hernandez +1
A data-driven computational method is introduced to extract chemical reaction mechanisms from time series chemical concentration data. It is realized through the use of dynamic sym…
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…
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…