2 papers
cond-mat.mtrl-sci2026
Extracting Atomic Environments for Machine Learning Interatomic Potentials
Jared C. Stimac, Fei Zhou, Kyle Bushick +4
In order to appropriately capture large-scale material features and emergent phenomena via atomistic simulations, such as Molecular Dynamics (MD), the system scale can range up to…
cond-mat.mtrl-sci2024
Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk
Jared C. Stimac, Nir Goldman
CeO (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability…