| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1593 | 2016 |
| Allostery in its many disguises: from theory to applications SJ Wodak, E Paci, NV Dokholyan, IN Berezovsky, A Horovitz, J Li, ... Structure 27 (4), 566-578, 2019 | 329 | 2019 |
| S1-State Model of the O2-Evolving Complex of Photosystem II S Luber, I Rivalta, Y Umena, K Kawakami, JR Shen, N Kamiya, ... Biochemistry 50 (29), 6308-6311, 2011 | 243 | 2011 |
| Eigenvector centrality for characterization of protein allosteric pathways CFA Negre, UN Morzan, HP Hendrickson, R Pal, GP Lisi, JP Loria, ... Proceedings of the National Academy of Sciences 115 (52), E12201-E12208, 2018 | 224 | 2018 |
| Allosteric pathways in imidazole glycerol phosphate synthase I Rivalta, MM Sultan, NS Lee, GA Manley, JP Loria, VS Batista Proceedings of the National Academy of Sciences 109 (22), E1428-E1436, 2012 | 221 | 2012 |
| Structural–functional role of chloride in photosystem II I Rivalta, M Amin, S Luber, S Vassiliev, R Pokhrel, Y Umena, K Kawakami, ... Biochemistry 50 (29), 6312-6315, 2011 | 165 | 2011 |
| Protospacer adjacent motif-induced allostery activates CRISPR-Cas9 G Palermo, CG Ricci, A Fernando, R Basak, M Jinek, I Rivalta, VS Batista, ... Journal of the American Chemical Society 139 (45), 16028-16031, 2017 | 122 | 2017 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 117 | 2023 |
| Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’,‘regulating’, and ‘locking’the catalytic HNH domain G Palermo, JS Chen, CG Ricci, I Rivalta, M Jinek, VS Batista, JA Doudna, ... Quarterly reviews of biophysics 51, e9, 2018 | 106 | 2018 |
| Oxomanganese complexes for natural and artificial photosynthesis I Rivalta, GW Brudvig, VS Batista Current opinion in chemical biology 16 (1-2), 11-18, 2012 | 82 | 2012 |
| Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors JD Blakemore, MW Mara, MN Kushner-Lenhoff, ND Schley, SJ Konezny, ... Inorganic chemistry 52 (4), 1860-1871, 2013 | 79 | 2013 |
| COBRAMM 2.0—A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations O Weingart, A Nenov, P Altoè, I Rivalta, J Segarra-Martí, I Dokukina, ... Journal of Molecular Modeling 24, 1-30, 2018 | 75 | 2018 |
| Facile ecofriendly synthesis of monastrol and its structural isomers via biginelli reaction M Oliverio, P Costanzo, M Nardi, I Rivalta, A Procopio ACS Sustainable Chemistry & Engineering 2 (5), 1228-1233, 2014 | 66 | 2014 |
| Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules R Borrego-Varillas, A Nenov, L Ganzer, A Oriana, C Manzoni, A Tolomelli, ... Chemical Science 10 (43), 9907-9921, 2019 | 65 | 2019 |
| UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level AJ Pepino, J Segarra-Martí, A Nenov, I Rivalta, R Improta, M Garavelli Physical Chemistry Chemical Physics 20 (10), 6877-6890, 2018 | 58 | 2018 |
| Ab initio simulations of two‐dimensional electronic spectra: The SOS//QM/MM approach I Rivalta, A Nenov, G Cerullo, S Mukamel, M Garavelli International Journal of Quantum Chemistry 114 (2), 85-93, 2014 | 57 | 2014 |
| Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex CG Ricci, RL Silveira, I Rivalta, VS Batista, MS Skaf Scientific reports 6 (1), 19940, 2016 | 54 | 2016 |
| Tracking excited state decay mechanisms of pyrimidine nucleosides in real time R Borrego-Varillas, A Nenov, P Kabaciński, I Conti, L Ganzer, A Oriana, ... Nature Communications 12 (1), 7285, 2021 | 53 | 2021 |
| Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy A Nenov, A Giussani, J Segarra-Martí, VK Jaiswal, I Rivalta, G Cerullo, ... The Journal of Chemical Physics 142 (21), 2015 | 48 | 2015 |
| Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back I Conti, A Nenov, S Höfinger, SF Altavilla, I Rivalta, E Dumont, G Orlandi, ... Physical Chemistry Chemical Physics 17 (11), 7291-7302, 2015 | 48 | 2015 |
