31 citations · 55 across the 4 of their papers we have counts for
4 papers
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…
Quantifying Disorder One Atom at a Time Using an Interpretable Graph Neural Network Paradigm
James Chapman, Tim Hsu, Xiao Chen +2
Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we lever…
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…