31 citations · 55 across the 4 of their papers we have counts for
3 papers · 1 filter
Hydrogen in Disordered Titania: Connecting Local Chemistry, Structure, and Stoichiometry through Accelerated Exploration
James Chapman, Kyoung E. Kweon, Yakun Zhu +8
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key r…
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: an ab-initio and experimental study
Ebert Alvares, Paul Jerabek, Yuanyuan Shang +5
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs co…
Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields
Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…