Christopher J. Stein

A novel self-consistent field framework reveals that finite quantum-chemical clusters can effectively model polarization and charge transfer under constant potential boundary conditions.

Finally, a large, diverse, and experimentally-anchored dataset of transition metal complex DFT properties is available to fuel ML model development and DFT benchmark studies.

Default mixing rules in implicit solvation models cause excessive ion accumulation at interfaces, but can be fixed with better parameterization.