147 citations · 313 across the 12 of their papers we have counts for
3 papers · 1 filter
Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi
Jonathan Vandermause, Anders Johansson, Yucong Miao +2
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -…
Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change
Cameron J. Owen, Nicholas Marcella, Yu Xie +4
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformati…
Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics
Jonathan Vandermause, Yu Xie, Jin Soo Lim +2
Accurate modeling of chemically reactive systems has traditionally relied on either expensive ab initio approaches or flexible bond-order force fields such as ReaxFF that require c…