| 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 | 552 | 2019 |
| Deciphering the reaction dynamics underlying optimal control laser fields C Daniel, J Full, L González, C Lupulescu, J Manz, A Merli, S Vajda, ... Science 299 (5606), 536-539, 2003 | 481 | 2003 |
| 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 | 433 | 2011 |
| Progress and challenges in the calculation of electronic excited states L González, D Escudero, L Serrano‐Andrés ChemPhysChem 13 (1), 28-51, 2012 | 411 | 2012 |
| Nonadiabatic dynamics: The SHARC approach S Mai, P Marquetand, L González Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1370, 2018 | 266 | 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 | 248 | 2015 |
| The IPEA dilemma in CASPT2 JP Zobel, JJ Nogueira, L González Chemical science 8 (2), 1482-1499, 2017 | 197 | 2017 |
| Photochemical fate: the first step determines efficiency of H2 formation with a supramolecular photocatalyst S Tschierlei, M Karnahl, M Presselt, B Dietzek, J Guthmuller, L González, ... Angewandte Chemie International Edition 49 (23), 3981-3984, 2010 | 177 | 2010 |
| Phenyl-1H-[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes B Beyer, C Ulbricht, D Escudero, C Friebe, A Winter, L González, ... Organometallics 28 (18), 5478-5488, 2009 | 171 | 2009 |
| Femtosecond intersystem crossing in the DNA nucleobase cytosine M Richter, P Marquetand, J Gonzalez-Vazquez, I Sola, L Gonzalez The Journal of Physical Chemistry Letters 3 (21), 3090-3095, 2012 | 160 | 2012 |
| 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 | 151 | 2016 |
| 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 | 149 | 2016 |
| Selective preparation of enantiomers by laser pulses: quantum model simulation for H2POSH Y Fujimura, L González, K Hoki, J Manz, Y Ohtsuki Chemical physics letters 306 (1-2), 1-8, 1999 | 140* | 1999 |
| 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 | 139 | 2019 |
| High level ab initio and density functional theory studies on methanol–water dimers and cyclic trimer L González, O Mó, M Yáńez The Journal of chemical physics 109 (1), 139-150, 1998 | 138 | 1998 |
| A Heteroleptic Bis (tridentate) Ruthenium (II) Complex of a Click‐Derived Abnormal Carbene Pincer Ligand with Potential for Photosensitzer Application B Schulze, D Escudero, C Friebe, R Siebert, H Görls, U Köhn, E Altuntas, ... Chemistry–A European Journal 17 (20), 5494-5498, 2011 | 135 | 2011 |
| High‐level ab initio versus DFT calculations on (H2O2) 2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems L González, O Mó, M Yáńez Journal of computational chemistry 18 (9), 1124-1135, 1997 | 131 | 1997 |
| 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 | 125 | 2016 |
| Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers L González, O Mó, M Yáńez, J Elguero The Journal of chemical physics 109 (7), 2685-2693, 1998 | 122 | 1998 |
| Density functional theory study on ethanol dimers and cyclic ethanol trimers L González, O Mó, M Yáńez The Journal of chemical physics 111 (9), 3855-3861, 1999 | 121 | 1999 |
Philipp MarquetandUniversity of Vienna, Institute of Theoretical Chemistry, Vienna, AustriaVerified email at univie.ac.at
