644 citations · 683 across the 5 of their papers we have counts for
5 papers
Local distortions and dynamics in hydrated Y-doped BaZrO
Amangeldi Torayev, Luke Sperrin, Maria A. Gomez +3
Y-doped BaZrO is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecula…
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…
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…
Construction of Simulation Wavefunctions for Aqueous Species: D3O+
M. A. Gomez, L. R. Pratt
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stil…
Quantum Annealing: A New Method for Minimizing Multidimensional Functions
A. B. Finnila, M. A. Gomez, C. Sebenik +2
Quantum annealing is a new method for finding extrema of multidimensional functions. Based on an extension of classical, simulated annealing, this approach appears robust with resp…