| 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 | 865* | 2019 |
| Photoluminescence and conductivity of self‐assembled π–π stacks of perylene bisimide dyes Z Chen, V Stepanenko, V Dehm, P Prins, LDA Siebbeles, J Seibt, ... Chemistry–A European Journal 13 (2), 436-449, 2007 | 688 | 2007 |
| SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings M Richter, P Marquetand, J González-Vázquez, I Sola, L González Journal of chemical theory and computation 7 (5), 1253-1258, 2011 | 544 | 2011 |
| Machine learning molecular dynamics for the simulation of infrared spectra M Gastegger, J Behler, P Marquetand Chemical science 8 (10), 6924-6935, 2017 | 533 | 2017 |
| Nonadiabatic dynamics: The SHARC approach S Mai, P Marquetand, L González Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1370, 2018 | 432 | 2018 |
| Machine learning for electronically excited states of molecules J Westermayr, P Marquetand Chemical Reviews 121 (16), 9873-9926, 2020 | 352 | 2020 |
| wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials M Gastegger, L Schwiedrzik, M Bittermann, F Berzsenyi, P Marquetand The Journal of chemical physics 148 (24), 2018 | 324 | 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 |
| 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 | 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 |
| 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 | 197 | 2016 |
| On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide J Seibt, P Marquetand, V Engel, Z Chen, V Dehm, F Würthner Chemical physics 328 (1-3), 354-362, 2006 | 185 | 2006 |
| Femtosecond intersystem crossing in the DNA nucleobase cytosine M Richter, P Marquetand, J Gonzalez-Vazquez, I Sola, L González The journal of physical chemistry letters 3 (21), 3090-3095, 2012 | 184 | 2012 |
| Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics J Westermayr, M Gastegger, P Marquetand The journal of physical chemistry letters 11 (10), 3828-3834, 2020 | 173 | 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 | 149 | 2016 |
| High-dimensional neural network potentials for organic reactions and an improved training algorithm M Gastegger, P Marquetand Journal of chemical theory and computation 11 (5), 2187-2198, 2015 | 146 | 2015 |
| 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 | 137 | 2023 |
| 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 | 120 | 2014 |
| Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes BFE Curchod, C Rauer, P Marquetand, L González, TJ Martínez The Journal of Chemical Physics 144 (10), 2016 | 117 | 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 | 109 | 2013 |
Leticia GonzálezUniversity of Vienna, Faculty of Chemistry, Professor for Theoretical ChemistryVerified email at univie.ac.at