| Reaction pathways for oxygen evolution promoted by cobalt catalyst G Mattioli, P Giannozzi, A Amore Bonapasta, L Guidoni Journal of the American Chemical Society 135 (41), 15353-15363, 2013 | 239 | 2013 |
| Potassium and Sodium Binding to the Outer Mouth of the K+ Channel L Guidoni, V Torre, P Carloni Biochemistry 38 (27), 8599-8604, 1999 | 183 | 1999 |
| 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 125 (45), 11960-11965, 2013 | 164 | 2013 |
| Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations UF Röhrig, L Guidoni, U Rothlisberger Biochemistry 41 (35), 10799-10809, 2002 | 142 | 2002 |
| Water and potassium dynamics inside the KcsA K+ channel L Guidoni, V Torre, P Carloni FEBS letters 477 (1-2), 37-42, 2000 | 140 | 2000 |
| A molecular spring for vision UF Röhrig, L Guidoni, A Laio, I Frank, U Rothlisberger Journal of the American Chemical Society 126 (47), 15328-15329, 2004 | 122 | 2004 |
| 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 | 118 | 2014 |
| Bathochromic shift in green fluorescent protein: a puzzle for QM/MM approaches C Filippi, F Buda, L Guidoni, A Sinicropi Journal of chemical theory and computation 8 (1), 112-124, 2012 | 103 | 2012 |
| Polarization effects and charge transfer in the KcsA potassium channel D Bucher, S Raugei, L Guidoni, M Dal Peraro, U Rothlisberger, P Carloni, ... Biophysical chemistry 124 (3), 292-301, 2006 | 98 | 2006 |
| Potassium permeation through the KcsA channel: a density functional study L Guidoni, P Carloni Biochimica et Biophysica Acta (BBA)-Biomembranes 1563 (1-2), 1-6, 2002 | 91 | 2002 |
| Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy P D’Angelo, V Migliorati, L Guidoni Inorganic chemistry 49 (9), 4224-4231, 2010 | 84 | 2010 |
| 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 | 83 | 2016 |
| Coordination numbers of K+ and Na+ ions inside the selectivity filter of the KcsA potassium channel: Insights from first principles molecular dynamics D Bucher, L Guidoni, P Carloni, U Rothlisberger Biophysical Journal 98 (10), L47-L49, 2010 | 83 | 2010 |
| Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions MC Colombo, M Zumstein, J VandeVondele, M Sulpizi, K Spiegel, ... Chimia 56 (1-2), 13-13, 2002 | 81 | 2002 |
| Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore UF Röhrig, L Guidoni, U Rothlisberger ChemPhysChem 6 (9), 1836-1847, 2005 | 80 | 2005 |
| Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo A Zen, Y Luo, G Mazzola, L Guidoni, S Sorella The Journal of chemical physics 142 (14), 144111, 2015 | 75 | 2015 |
| 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 | 70 | 2015 |
| H/D isotope effects reveal factors controlling catalytic activity in Co-based oxides for water oxidation C Pasquini, I Zaharieva, D González-Flores, P Chernev, MR Mohammadi, ... Journal of the American Chemical Society 141 (7), 2938-2948, 2019 | 69 | 2019 |
| Static and dynamical correlation in diradical molecules by quantum Monte Carlo using the Jastrow antisymmetrized geminal power ansatz A Zen, E Coccia, Y Luo, S Sorella, L Guidoni Journal of Chemical Theory and Computation 10 (3), 1048-1061, 2014 | 57 | 2014 |
| Structural optimization by quantum Monte Carlo: Investigating the low-lying excited states of ethylene M Barborini, S Sorella, L Guidoni Journal of chemical theory and computation 8 (4), 1260-1269, 2012 | 56 | 2012 |
