ArticleJournal of molecular modeling2026
Quantum modeling of Stokes-Induced Stark Fields in quercetin-ZnO nanohybrids for bias-free bioelectric repair of chronic diabetic foot ulcers.
Article in Journal of molecular modeling, 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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Abstract
contextChronic diabetic foot ulcers (DFUs) are associated with the collapse of endogenous bioelectric field gradients and redox-compromised wound microenvironments, conditions under which externally applied electroceutical stimulation and reactive oxygen species (ROS)-dominated photodynamic therapies become ineffective or deleterious. This limitation motivates the search for intrinsic, bias-free mechanisms capable of generating localized bioelectric-scale fields using benign external energy inputs. At photoactive organic-semiconductor interfaces, excited-state intramolecular proton transfer (ESIPT) offers a pathway by which molecular photophysics may be converted into interfacial electrostatic modulation, yet this transduction mechanism has not been formulated within a rigorous quantum-electrostatic framework.
methodHere, we develop a first-principles quantum modeling framework establishing the Stokes-Induced Stark Effect (SISE) at quercetin-ZnO interfaces as a bias-free mechanism for interfacial electric field generation. Visible-light excitation of chemisorbed quercetin induces ultrafast ESIPT-driven Stokes relaxation, accompanied by excited-state dipole reconfiguration (Δµ ≈ 5-15 D, τ ≈ 100 fs). This time-dependent dipole couples electrostatically to ZnO surface states, generating localized interfacial Stark fields of order 10
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