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 | 1227 | 2016 |

Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 26-33, 2014 | 391* | 2014 |

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism F Plasser, M Wormit, A Dreuw The Journal of chemical physics 141 (2), 024106, 2014 | 379 | 2014 |

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 | 344 | 2019 |

Analysis of excitonic and charge transfer interactions from quantum chemical calculations F Plasser, H Lischka Journal of chemical theory and computation 8 (8), 2777-2789, 2012 | 341 | 2012 |

The multiradical character of one‐and two‐dimensional graphene nanoribbons F Plasser, H Pašalić, MH Gerzabek, F Libisch, R Reiter, J Burgdörfer, ... Angewandte Chemie International Edition 52 (9), 2581-2584, 2013 | 211 | 2013 |

Multireference approaches for excited states of molecules H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ... Chemical reviews 118 (15), 7293-7361, 2018 | 199 | 2018 |

New tools for the systematic analysis and visualization of electronic excitations. II. Applications F Plasser, SA Bäppler, M Wormit, A Dreuw The Journal of chemical physics 141 (2), 024107, 2014 | 198 | 2014 |

Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study F Plasser, R Crespo-Otero, M Pederzoli, J Pittner, H Lischka, M Barbatti Journal of Chemical Theory and Computation 10 (4), 1395-1405, 2014 | 171 | 2014 |

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer F Plasser, G Granucci, J Pittner, M Barbatti, M Persico, H Lischka The Journal of chemical physics 137 (22), 22A514, 2012 | 165 | 2012 |

NEWTON-X: a package for Newtonian dynamics close to the crossing seam M Barbatti, G Granucci, M Ruckenbauer, F Plasser, R Crespo-Otero, ... Dynamics 16 (3), 2007 | 140* | 2007 |

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 | 123 | 2016 |

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures SA Bäppler, F Plasser, M Wormit, A Dreuw Physical Review A 90 (5), 052521, 2014 | 123 | 2014 |

TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations F Plasser The Journal of Chemical Physics 152 (8), 084108, 2020 | 121 | 2020 |

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 084801, 2021 | 116 | 2021 |

Benchmarking excited-state calculations using exciton properties SA Mewes, F Plasser, A Krylov, A Dreuw Journal of Chemical Theory and Computation 14 (2), 710-725, 2018 | 110 | 2018 |

Excited-state diproton transfer in [2, 2′-Bipyridyl]-3, 3′-diol: The mechanism is sequential, not Concerted F Plasser, M Barbatti, AJA Aquino, H Lischka The Journal of Physical Chemistry A 113 (30), 8490-8499, 2009 | 100 | 2009 |

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron‐hole correlation F Plasser, B Thomitzni, SA Bäppler, J Wenzel, DR Rehn, M Wormit, ... Journal of Computational Chemistry 36 (21), 1609-1620, 2015 | 95 | 2015 |

COLUMBUS, an ab initio electronic structure program H Lischka, R Shepard, I Shavitt, RM Pitzer, M Dallos, T Müller, PG Szalay, ... Release 5 (1), 2006 | 95* | 2006 |

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 | 90 | 2018 |