| 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 | 1452 | 2016 |
| Potential energy surface crossings in organic photochemistry F Bernardi, M Olivucci, MA Robb Chemical Society Reviews 25 (5), 321-328, 1996 | 910 | 1996 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 721 | 2019 |
| Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization R González-Luque, M Garavelli, F Bernardi, M Merchán, MA Robb, ... Proceedings of the National Academy of Sciences 97 (17), 9379-9384, 2000 | 379 | 2000 |
| The C5H6NH2+ Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization M Garavelli, P Celani, F Bernardi, MA Robb, M Olivucci Journal of the American Chemical Society 119 (29), 6891-6901, 1997 | 359 | 1997 |
| Ultrafast Decay of Electronically Excited Singlet Cytosine via a π,π* to nO,π* State Switch N Ismail, L Blancafort, M Olivucci, B Kohler, MA Robb Journal of the American Chemical Society 124 (24), 6818-6819, 2002 | 350 | 2002 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 330 | 2020 |
| Origin, nature, and fate of the fluorescent state of the green fluorescent protein chromophore at the CASPT2//CASSCF resolution ME Martin, F Negri, M Olivucci Journal of the American Chemical Society 126 (17), 5452-5464, 2004 | 329 | 2004 |
| Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis isomerization of the chromophore in the protein G Groenhof, M Bouxin-Cademartory, B Hess, SP De Visser, ... Journal of the American Chemical Society 126 (13), 4228-4233, 2004 | 317 | 2004 |
| Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry LM Frutos, T Andruniów, F Santoro, N Ferré, M Olivucci Proceedings of the National Academy of Sciences 104 (19), 7764-7769, 2007 | 300 | 2007 |
| An MC-SCF study of the S1 and S2 photochemical reactions of benzene IJ Palmer, IN Ragazos, F Bernardi, M Olivucci, MA Robb Journal of the American Chemical Society 115 (2), 673-682, 1993 | 293 | 1993 |
| Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level T Andruniów, N Ferré, M Olivucci Proceedings of the National Academy of Sciences 101 (52), 17908-17913, 2004 | 272 | 2004 |
| Theory and simulation of the ultrafast double-bond isomerization of biological chromophores S Gozem, HL Luk, I Schapiro, M Olivucci Chemical reviews 117 (22), 13502-13565, 2017 | 256 | 2017 |
| A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study M Olivucci, IN Ragazos, F Bernardi, MA Robb Journal of the American Chemical Society 115 (9), 3710-3721, 1993 | 235 | 1993 |
| Ultrafast radiationless deactivation of organic dyes: evidence for a two-state two-mode pathway in polymethine cyanines A Sanchez-Galvez, P Hunt, MA Robb, M Olivucci, T Vreven, HB Schlegel Journal of the American Chemical Society 122 (12), 2911-2924, 2000 | 229 | 2000 |
| Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model T Vreven, F Bernardi, M Garavelli, M Olivucci, MA Robb, HB Schlegel Journal of the American Chemical Society 119 (51), 12687-12688, 1997 | 221 | 1997 |
| Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian IN Ragazos, MA Robb, F Bernardi, M Olivucci Chemical physics letters 197 (3), 217-223, 1992 | 215 | 1992 |
| The Azulene S1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics MJ Bearpark, F Bernardi, S Clifford, M Olivucci, MA Robb, BR Smith, ... Journal of the American Chemical Society 118 (1), 169-175, 1996 | 213 | 1996 |
| A computational strategy for organic photochemistry MA Robb, M Garavelli, M Olivucci, F Bernardi Reviews in computational chemistry, 87-146, 2000 | 205 | 2000 |
| Reaction path of a sub-200 fs photochemical electrocyclic reaction M Garavelli, CS Page, P Celani, M Olivucci, WE Schmid, SA Trushin, ... The Journal of Physical Chemistry A 105 (18), 4458-4469, 2001 | 202 | 2001 |
