J. Lim

activity

20162022

most citedActive learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics

147 citations · 185 across the 3 of their papers we have counts for

collaborators

3 papers

physics.comp-ph2022★ 24 cited

Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning

Anders Johansson, Yu Xie, Cameron J. Owen +4

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H $_{2}$ /Pt(111) using the…

cond-mat.mtrl-sci2021★ 147 cited

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…

cond-mat.mtrl-sci2016★ 14 cited

Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn $_{7}$ O $_{12}$

Jin Soo Lim, Diomedes Saldana-Greco, Andrew M. Rappe

The noncollinear cycloidal magnetic order breaks the inversion symmetry in CaMn $_{7}$ O $_{12}$ , generating one of the largest spin-orbit driven ferroelectric polarizations measured…

Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning

Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics

Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn7​O12​

Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn $_{7}$ O $_{12}$