ArticlePhysical chemistry chemical physics : PCCP2026
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors.
Article in Physical chemistry chemical physics : PCCP, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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18 authors.
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Abstract
Proton transfer reactions are central to chemical and biological systems, where quantum effects-such as tunneling, delocalization, and zero-point motion-critically influence reaction kinetics. Classical methods that capture these phenomena scale poorly with system size, limiting their applicability. Here, we extend and benchmark a quantum computing framework based on the Nuclear-Electronic Orbital formalism, treating the transferring proton quantum mechanically, to assess the feasibility of computing accurate energy barriers on current quantum devices. Using malonaldehyde as a prototypical system, we construct deep initial circuits
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