ADAPT-VQE with a DFT-derived active space reproduces PBE-D3 binding energies for triazole inhibitors on Al(111), but adds no new chemical prediction beyond the classical reference.
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A Quantum Computing Approach to Simulating Corrosion Inhibition
ADAPT-VQE with a DFT-derived active space reproduces PBE-D3 binding energies for triazole inhibitors on Al(111), but adds no new chemical prediction beyond the classical reference.