| 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 |
| 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 | 391 | 2020 |
| UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene A Nenov, R Borrego-Varillas, A Oriana, L Ganzer, F Segatta, I Conti, ... The journal of physical chemistry letters 9 (7), 1534-1541, 2018 | 131 | 2018 |
| 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 |
| Making fast photoswitches faster—using hammett analysis to understand the limit of donor–acceptor approaches for faster hemithioindigo photoswitches B Maerz, S Wiedbrauk, S Oesterling, E Samoylova, A Nenov, P Mayer, ... Chemistry–A European Journal 20 (43), 13984-13992, 2014 | 103 | 2014 |
| Molecular driving forces for Z/E isomerization mediated by heteroatoms: the example hemithioindigo A Nenov, T Cordes, TT Herzog, W Zinth, R de Vivie-Riedle The Journal of Physical Chemistry A 114 (50), 13016-13030, 2010 | 94 | 2010 |
| Photophysics of deoxycytidine and 5-methyldeoxycytidine in solution: a comprehensive picture by quantum mechanical calculations and femtosecond fluorescence spectroscopy L Martínez-Fernández, AJ Pepino, J Segarra-Martí, J Jovaisaite, I Vaya, ... Journal of the American Chemical Society 139 (23), 7780-7791, 2017 | 92 | 2017 |
| Resolving ultrafast photoinduced deactivations in water-solvated pyrimidine nucleosides AJ Pepino, J Segarra-Martí, A Nenov, R Improta, M Garavelli The Journal of Physical Chemistry Letters 8 (8), 1777-1783, 2017 | 84 | 2017 |
| Observation of the sub-100 femtosecond population of a dark state in a thiobase mediating intersystem crossing R Borrego-Varillas, DC Teles-Ferreira, A Nenov, I Conti, L Ganzer, ... Journal of the American Chemical Society 140 (47), 16087-16093, 2018 | 79 | 2018 |
| 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 |
| Beyond the van der Lugt/Oosterhoff Model: When the Conical Intersection Seam and the S1 Minimum Energy Path Do Not Cross A Nenov, P Kölle, MA Robb, R de Vivie-Riedle The Journal of Organic Chemistry 75 (1), 123-129, 2010 | 69 | 2010 |
| 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 |
| Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going I Conti, G Cerullo, A Nenov, M Garavelli Journal of the American Chemical Society 142 (38), 16117-16139, 2020 | 60 | 2020 |
| Accelerated and efficient photochemistry from higher excited electronic states in fulgide molecules T Cordes, S Malkmus, JA DiGirolamo, WJ Lees, A Nenov, ... The Journal of Physical Chemistry A 112 (51), 13364-13371, 2008 | 60 | 2008 |
| 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 |
| 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 | 56 | 2021 |
| Multidimensional potential energy surfaces resolved at the RASPT2 level for accurate photoinduced isomerization dynamics of azobenzene F Aleotti, L Soprani, A Nenov, R Berardi, A Arcioni, C Zannoni, M Garavelli Journal of chemical theory and computation 15 (12), 6813-6823, 2019 | 52 | 2019 |
| Multiple electronic and structural factors control cyclobutane pyrimidine dimer and 6–4 thymine–thymine photodimerization in a DNA duplex I Conti, L Martínez‐Fernández, L Esposito, S Hofinger, A Nenov, ... Chemistry–A European Journal 23 (60), 15177-15188, 2017 | 52 | 2017 |
| 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 |