This framework enables efficient characterization of potential-dependent reactivity in graphene, suggesting wider applications for electronic structures.
-doped graphene, enabling efficient characterization of potential-dependent reactivity and free-energy landscapes. Overall, this framework provides a portable and scalable platform for conducting rigorous constant-potential simulations across diverse electronic-structure clients and, in principle, machine-learning potentials.
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Zhang et al. (2026) studied this question.
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