2 papers
cond-mat.mtrl-sci2026
Stoichiometry Dependent Properties of Cerium Hydride: An Active Learning Developed Interatomic Potential Study
Brenden W. Hamilton, Travis E. Jones, Timothy C. Germann +1
Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric co…
physics.chem-ph2025
Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
Rae A. Corrigan Grove, Kevin G. Kleiner, Joshua Finkelstein +5
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based mole…