Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory.
Hajiahmadi Z, Lo Presti A, Naghavi SS, Antonietti M, Pelicano CM, Kühne TD.
Hajiahmadi Z, et al.
J Am Chem Soc. 2026 Jan 21;148(2):2165-2174. doi: 10.1021/jacs.5c09930. Epub 2026 Jan 7.
J Am Chem Soc. 2026.
PMID: 41498448
Free PMC article.
Guided by these theoretical insights, we synthesized a subset of M-PHI materials (where M is either K, Na, Li, Ca, Mg, or Zn) predicted to enhance photocatalytic reactivity. ...These findings offer molecular-level insights into tailoring M-PHI interactions, p …
Guided by these theoretical insights, we synthesized a subset of M-PHI materials (where M is either K, Na, Li, Ca, Mg, or Zn) …