| Chemi-and bioluminescence of cyclic peroxides M Vacher, I Fdez. Galván, BW Ding, S Schramm, R Berraud-Pache, ... Chemical reviews 118 (15), 6927-6974, 2018 | 319 | 2018 |
| Peptide metal–organic frameworks for enantioselective separation of chiral drugs J Navarro-Sanchez, AI Argente-García, Y Moliner-Martínez, ... Journal of the American Chemical Society 139 (12), 4294-4297, 2017 | 300 | 2017 |
| Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry D Roca‐Sanjuán, F Aquilante, R Lindh Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 585-603, 2012 | 221 | 2012 |
| Luminescence in crystalline organic materials: from molecules to molecular solids J Gierschner, J Shi, B Milián‐Medina, D Roca‐Sanjuán, S Varghese, ... Advanced Optical Materials 9 (13), 2002251, 2021 | 195 | 2021 |
| Solid state luminescence enhancement in π-conjugated materials: unraveling the mechanism beyond the framework of AIE/AIEE J Shi, LE Aguilar Suarez, SJ Yoon, S Varghese, C Serpa, SY Park, L Luer, ... The Journal of Physical Chemistry C 121 (41), 23166-23183, 2017 | 183 | 2017 |
| Ab initio determination of the ionization potentials of DNA and RNA nucleobases D Roca-Sanjuán, M Rubio, M Merchán, L Serrano-Andrés The Journal of chemical physics 125 (8), 2006 | 164 | 2006 |
| The chemistry of bioluminescence: an analysis of chemical functionalities I Navizet, YJ Liu, N Ferré, D Roca‐Sanjuán, R Lindh ChemPhysChem 12 (17), 3064-3076, 2011 | 154 | 2011 |
| Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition A Saiz-Lopez, SP Sitkiewicz, D Roca-Sanjuán, JM Oliva-Enrich, ... Nature Communications 9 (1), 4796, 2018 | 145 | 2018 |
| Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics M Marazzi, S Mai, D Roca-Sanjuán, MG Delcey, R Lindh, L González, ... The Journal of Physical Chemistry Letters 7 (4), 622-626, 2016 | 118 | 2016 |
| 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 |
| Molecular basis of DNA photodimerization: Intrinsic production of cyclobutane cytosine dimers D Roca-Sanjuán, G Olaso-González, I González-Ramírez, ... Journal of the American Chemical Society 130 (32), 10768-10779, 2008 | 116 | 2008 |
| Ab initio determination of the electron affinities of DNA and RNA nucleobases D Roca-Sanjuán, M Merchán, L Serrano-Andrés, M Rubio The Journal of chemical physics 129 (9), 2008 | 96 | 2008 |
| Excitation of nucleobases from a computational perspective I: reaction paths A Giussani, J Segarra-Marti, D Roca-Sanjuán, M Merchan Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and …, 2015 | 90 | 2015 |
| Toward the understanding of DNA fluorescence: The singlet excimer of cytosine G Olaso-Gonzalez, D Roca-Sanjuan, L Serrano-Andres, M Merchan The Journal of chemical physics 125 (23), 2006 | 72 | 2006 |
| Photochemistry of oxidized Hg (I) and Hg (II) species suggests missing mercury oxidation in the troposphere A Saiz-Lopez, O Travnikov, JE Sonke, CP Thackray, DJ Jacob, ... Proceedings of the National Academy of Sciences 117 (49), 30949-30956, 2020 | 68 | 2020 |
| Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level E Dumont, M Wibowo, D Roca-Sanjuán, M Garavelli, X Assfeld, A Monari The journal of physical chemistry letters 6 (4), 576-580, 2015 | 68 | 2015 |
| Molecular basis of the chemiluminescence mechanism of luminol A Giussani, P Farahani, D Martínez‐Muñoz, M Lundberg, R Lindh, ... Chemistry–A European Journal 25 (20), 5202-5213, 2019 | 63 | 2019 |
| Essential on the photophysics and photochemistry of the indole chromophore by using a totally unconstrained theoretical approach A Giussani, M Merchan, D Roca-Sanjuan, R Lindh Journal of chemical theory and computation 7 (12), 4088-4096, 2011 | 63 | 2011 |
| Photodissociation mechanisms of major mercury (II) species in the atmospheric chemical cycle of mercury A Francés‐Monerris, J Carmona‐García, AU Acuña, JZ Dávalos, ... Angewandte Chemie International Edition 59 (19), 7605-7610, 2020 | 62 | 2020 |
| Computational determination of the dominant triplet population mechanism in photoexcited benzophenone DC Sergentu, R Maurice, RWA Havenith, R Broer, D Roca-Sanjuán Physical Chemistry Chemical Physics 16 (46), 25393-25403, 2014 | 60 | 2014 |