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Updated: Jul 19, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic

Lorenzo Briccolani-Bandini1, Eric Brémond2, Marco Pagliai1

  • 1Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, Sesto Fiorentino, Italy.

Journal of Computational Chemistry
|August 16, 2023
PubMed

Keywords:
Ab initio molecular dynamicsdensity functional theoryfree energy surfaceproton transfer

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