| 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 … D Bovi, D Narzi, L Guidoni Angewandte Chemie International Edition 52 (45), 11744-11749, 2013 | 185 | 2013 |
| Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II D Narzi, D Bovi, L Guidoni Proceedings of the National Academy of Sciences 111 (24), 8723-8728, 2014 | 137 | 2014 |
| Mechanism of Water Delivery to the Active Site of Photosystem II along the S2 to S3 Transition M Capone, D Narzi, D Bovi, L Guidoni The journal of physical chemistry letters 7 (3), 592-596, 2016 | 97 | 2016 |
| Reorganization of Substrate Waters between the Closed and Open Cubane Conformers during the S2 to S3 Transition in the Oxygen Evolving Complex M Capone, D Bovi, D Narzi, L Guidoni Biochemistry 54 (42), 6439-6442, 2015 | 83 | 2015 |
| Vibrational signature of water molecules in asymmetric hydrogen bonding environments C Zhang, RZ Khaliullin, D Bovi, L Guidoni, TD Kühne The Journal of Physical Chemistry Letters 4 (19), 3245-3250, 2013 | 66 | 2013 |
| Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin D Bovi, A Mezzetti, R Vuilleumier, MP Gaigeot, B Chazallon, R Spezia, ... Physical Chemistry Chemical Physics 13 (47), 20954-20964, 2011 | 58 | 2011 |
| A spotlight on the compatibility between XFEL and ab Initio structures of the oxygen evolving complex in photosystem II D Narzi, G Mattioli, D Bovi, L Guidoni Chemistry–A European Journal 23 (29), 6969-6973, 2017 | 37 | 2017 |
| Dynamics of the special pair of chlorophylls of photosystem II D Narzi, D Bovi, P De Gaetano, L Guidoni Journal of the American Chemical Society 138 (1), 257-264, 2016 | 37 | 2016 |
| Fermi resonance as a tool for probing peridinin environment E Kish, MM Mendes Pinto, D Bovi, M Basire, L Guidoni, R Vuilleumier, ... The Journal of Physical Chemistry B 118 (22), 5873-5881, 2014 | 36 | 2014 |
| The impact of nitric oxide toxicity on the evolution of the glutathione transferase superfamily: a proposal for an evolutionary driving force A Bocedi, R Fabrini, A Farrotti, L Stella, AJ Ketterman, JZ Pedersen, ... Journal of Biological Chemistry 288 (34), 24936-24947, 2013 | 34 | 2013 |
| Magnetic interactions in the catalyst used by nature to split water: a DFT+ U multiscale study on the Mn4CaO5 core in photosystem II D Bovi, D Narzi, L Guidoni New Journal of Physics 16 (1), 015020, 2014 | 33 | 2014 |
| Evolution from S3 to S4 States of the Oxygen‐Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics D Narzi, M Capone, D Bovi, L Guidoni Chemistry–A European Journal 24 (42), 10820-10828, 2018 | 32 | 2018 |
| Photocatalytic and Photovoltaic Properties of TiO2 Nanoparticles Investigated by Ab Initio Simulations G Mattioli, A Amore Bonapasta, D Bovi, P Giannozzi The Journal of Physical Chemistry C 118 (51), 29928-29942, 2014 | 32 | 2014 |
| Characterization of the Sr2+- and Cd2+-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations F Pitari, D Bovi, D Narzi, L Guidoni Biochemistry 54 (38), 5959-5968, 2015 | 30 | 2015 |
| Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals D Bovi, L Guidoni The Journal of Chemical Physics 137 (11), 2012 | 30 | 2012 |
| Vibrational fingerprints of the Mn4CaO5 cluster in photosystem II by mixed quantum-classical molecular dynamics D Bovi, M Capone, D Narzi, L Guidoni Biochimica et Biophysica Acta (BBA)-Bioenergetics 1857 (10), 1669-1677, 2016 | 18 | 2016 |
| Effects of static correlation between spin centers in multicenter transition metal complexes S Chu, D Bovi, F Cappelluti, AG Orellana, H Martin, L Guidoni Journal of Chemical Theory and Computation 13 (10), 4675-4683, 2017 | 17 | 2017 |
| Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics M Campetella, D Bovi, R Caminiti, L Guidoni, L Bencivenni, L Gontrani The Journal of Chemical Physics 145 (2), 2016 | 10 | 2016 |
| QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents D Bovi, A Mezzetti, L Guidoni Vibrational Spectroscopy 87, 182-192, 2016 | 7 | 2016 |
| Vibrational spectroscopy of biomolecules by mixed quantum/classical molecular dynamics D Bovi, R Spezia, A Mezzetti, R Vuilleumier, MP Gaigeot, L Guidoni EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 40 (1), 102-102, 2011 | 1 | 2011 |
