| 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 | 1612 | 2016 |
| 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 | 870* | 2019 |
| 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 | 412 | 2020 |
| Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser P Nogly, T Weinert, D James, S Carbajo, D Ozerov, A Furrer, D Gashi, ... Science 361 (6398), eaat0094, 2018 | 369 | 2018 |
| 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 | 287 | 2017 |
| The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects I Schapiro, MN Ryazantsev, LM Frutos, N Ferré, R Lindh, M Olivucci Journal of the American Chemical Society 133 (10), 3354-3364, 2011 | 199 | 2011 |
| Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model S Gozem, M Huntress, I Schapiro, R Lindh, AA Granovsky, C Angeli, ... Journal of chemical theory and computation 8 (11), 4069-4080, 2012 | 165 | 2012 |
| Femtosecond-to-millisecond structural changes in a light-driven sodium pump P Skopintsev, D Ehrenberg, T Weinert, D James, RK Kar, PJM Johnson, ... Nature 583 (7815), 314-318, 2020 | 160 | 2020 |
| Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground-and Excited-State Reaction Paths and the Conical-Intersection Seam of a … D Tuna, D Lefrancois, Ł Wolański, S Gozem, I Schapiro, T Andruniów, ... Journal of chemical theory and computation 11 (12), 5758-5781, 2015 | 153 | 2015 |
| Assessment of n-electron valence state perturbation theory for vertical excitation energies I Schapiro, K Sivalingam, F Neese Journal of chemical theory and computation 9 (8), 3567-3580, 2013 | 148 | 2013 |
| 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 | 143 | 2023 |
| The molecular mechanism of thermal noise in rod photoreceptors S Gozem, I Schapiro, N Ferré, M Olivucci Science 337 (6099), 1225-1228, 2012 | 126 | 2012 |
| Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model M Huix-Rotllant, M Filatov, S Gozem, I Schapiro, M Olivucci, N Ferré Journal of chemical theory and computation 9 (9), 3917-3932, 2013 | 112 | 2013 |
| Electronic Structures of Octahedral Ni (II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study D Schweinfurth, J Krzystek, I Schapiro, S Demeshko, J Klein, J Telser, ... Inorganic chemistry 52 (12), 6880-6892, 2013 | 98 | 2013 |
| Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision C Schnedermann, X Yang, M Liebel, KM Spillane, J Lugtenburg, ... Nature chemistry 10 (4), 449-455, 2018 | 96 | 2018 |
| Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision C Schnedermann, X Yang, M Liebel, KM Spillane, J Lugtenburg, ... Nature chemistry 10 (4), 449-455, 2018 | 96 | 2018 |
| Using the computer to understand the chemistry of conical intersections I Schapiro, F Melaccio, EN Laricheva, M Olivucci Photochemical & Photobiological Sciences 10 (6), 867-886, 2011 | 91 | 2011 |
| Disequilibrating azobenzenes by visible-light sensitization under confinement J Gemen, JR Church, TP Ruoko, N Durandin, MJ Białek, M Weißenfels, ... Science 381 (6664), 1357-1363, 2023 | 75 | 2023 |
| Dynamics and mechanism of a light-driven chloride pump S Mous, G Gotthard, D Ehrenberg, S Sen, T Weinert, PJM Johnson, ... Science 375 (6583), 845-851, 2022 | 75 | 2022 |
| Structural elements regulating the photochromicity in a cyanobacteriochrome X Xu, A Höppner, C Wiebeler, KH Zhao, I Schapiro, W Gärtner Proceedings of the National Academy of Sciences 117 (5), 2432-2440, 2020 | 71 | 2020 |