2 papers
cond-mat.mtrl-sci2026
Polarizable atomic multipoles for learning long-range electrostatics
Dongjin Kim, Daniel S. King, Yoonjae Park +4
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we…
physics.chem-ph2025
Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
Yoonjae Park, Adam P. Willard
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap.…