title: The S2 state of the oxygen-evolving complex of photosystem II explored by QM/MM dynamics: spin surfaces and metastable states suggest a reaction path towards the S3 state.
authors.affiliation: Dipartimento di Fisica, Sapienza-Università di Roma, P.le Aldo Moro 5, 00185 Roma (Italy).
authors.forename: Daniele
authors.initials: D
authors.lastname: Bovi
authors.affiliation: Dipartimento di Fisica, Sapienza-Università di Roma, P.le Aldo Moro 5, 00185 Roma (Italy).
authors.forename: Daniele
authors.initials: D
authors.lastname: Narzi
authors.affiliation: Dipartimento di Fisica, Sapienza-Università di Roma, P.le Aldo Moro 5, 00185 Roma (Italy); Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila Via Vetoio 2, Coppito, L'Aquila (Italy), leonardo.guidoni@univaq.it.
authors.forename: Leonardo
authors.initials: L
authors.lastname: Guidoni
mesh_terms: D010100:Oxygen / Q000737:chemistry*; D045322:Photosynthetic Reaction Center Complex Proteins; D045332:Photosystem II Protein Complex / Q000737:chemistry*
chemical_list: D045322:Photosynthetic Reaction Center Complex Proteins; D045332:Photosystem II Protein Complex; D010100:Oxygen
keywords: Kok cycle; ab initio calculations; density functional calculations; photosystem II; water splitting