Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces

We extend the subtractive QM/Me embedding scheme from vacuum to liquid environments: the adsorbate and explicit solvent are treated by a periodic quantum-mechanical layer above a classical metal bath, avoiding the need for metal–solvent interaction parameters. For methoxy on Pt(111) in water (3070 quantum atoms), the performance of three tight-binding Hamiltonians for adiabatic solvation shifts is assessed. The embedding provides analytic energy gradients and substantially reduced computational cost compared to a fully quantum-mechanical model.