| 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 | 871 | 2019 |
| Nonadiabatic dynamics: The SHARC approach S Mai, P Marquetand, L González Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1370, 2018 | 434 | 2018 |
| A general method to describe intersystem crossing dynamics in trajectory surface hopping S Mai, P Marquetand, L González International Journal of Quantum Chemistry 115 (18), 1215-1231, 2015 | 313 | 2015 |
| The origin of efficient triplet state population in sulfur-substituted nucleobases S Mai, M Pollum, L Martínez-Fernández, N Dunn, P Marquetand, I Corral, ... Nature communications 7 (1), 13077, 2016 | 199 | 2016 |
| Machine learning enables long time scale molecular photodynamics simulations J Westermayr, M Gastegger, MFSJ Menger, S Mai, L González, ... Chemical science 10 (35), 8100-8107, 2019 | 198 | 2019 |
| Efficient and flexible computation of many-electron wave function overlaps F Plasser, M Ruckenbauer, S Mai, M Oppel, P Marquetand, L González Journal of chemical theory and computation 12 (3), 1207-1219, 2016 | 197 | 2016 |
| Molecular photochemistry: recent developments in theory S Mai, L González Angewandte Chemie International Edition 59 (39), 16832-16846, 2020 | 168 | 2020 |
| Intersystem crossing pathways in the noncanonical nucleobase 2-thiouracil: A time-dependent picture S Mai, P Marquetand, L González The journal of physical chemistry letters 7 (11), 1978-1983, 2016 | 151 | 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 | 148 | 2023 |
| Quantitative wave function analysis for excited states of transition metal complexes S Mai, F Plasser, J Dorn, M Fumanal, C Daniel, L González Coordination Chemistry Reviews 361, 74-97, 2018 | 135 | 2018 |
| Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics M Richter, S Mai, P Marquetand, L González Physical Chemistry Chemical Physics 16 (44), 24423-24436, 2014 | 121 | 2014 |
| 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 | 120 | 2016 |
| Singlet and triplet excited‐state dynamics study of the keto and enol tautomers of cytosine S Mai, P Marquetand, M Richter, J González‐Vázquez, L González ChemPhysChem 14 (13), 2920-2931, 2013 | 110 | 2013 |
| Highly efficient surface hopping dynamics using a linear vibronic coupling model F Plasser, S Gómez, MFSJ Menger, S Mai, L González Physical Chemistry Chemical Physics 21 (1), 57-69, 2019 | 109 | 2019 |
| Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives CE Crespo-Hernández, L Martínez-Fernández, C Rauer, C Reichardt, ... Journal of the American Chemical Society 137 (13), 4368-4381, 2015 | 107 | 2015 |
| SHARC2. 1: Surface hopping including arbitrary couplings–program package for non-adiabatic dynamics S Mai, M Richter, M Heindl, M Menger, A Atkins, M Ruckenbauer, ... sharc-md. org 30, 2019 | 89 | 2019 |
| Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations S Mai, P Marquetand, L González The Journal of Chemical Physics 140 (20), 2014 | 89 | 2014 |
| Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry H Yu, JA Sanchez-Rodriguez, M Pollum, CE Crespo-Hernández, S Mai, ... Physical Chemistry Chemical Physics 18 (30), 20168-20176, 2016 | 83 | 2016 |
| Ruthenium (II) Photosensitizers of Tridentate Click‐Derived Cyclometalating Ligands: A Joint Experimental and Computational Study B Schulze, D Escudero, C Friebe, R Siebert, H Görls, S Sinn, M Thomas, ... Chemistry–A European Journal 18 (13), 4010-4025, 2012 | 80 | 2012 |
| A static picture of the relaxation and intersystem crossing mechanisms of photoexcited 2-thiouracil S Mai, P Marquetand, L González The Journal of Physical Chemistry A 119 (36), 9524-9533, 2015 | 79 | 2015 |
