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 | 705 | 2016 |

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 | 210 | 2014 |

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 | 202 | 2012 |

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 | 190 | 2014 |

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 | 161 | 2013 |

NEWTON-X: a package for Newtonian dynamics close to the crossing seam M Barbatti, G Granucci, M Ruckenbauer, F Plasser, R Crespo-Otero, ... Version 0.11 b. www. univie. ac. at/newtonx. There is no corresponding …, 2007 | 131* | 2007 |

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 | 121 | 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 | 114 | 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 | 100 | 2012 |

Wiley Interdiscip M Barbatti, M Ruckenbauer, F Plasser, J Pittner, G Granucci, M Persico, ... Rev.: Comput. Mol. Sci 1 (4), 620, 2011 | 92 | 2011 |

COLUMBUS, an ab initio electronic structure program H Lischka, R Shepard, I Shavitt, RM Pitzer, M Dallos, T Müller, PG Szalay, ... Release, 2012 | 84* | 2012 |

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 | 80 | 2009 |

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 | 76 | 2014 |

Electronically excited states and photodynamics: a continuing challenge F Plasser, M Barbatti, AJA Aquino, H Lischka Theoretical Chemistry Accounts 131 (1), 1073, 2012 | 68 | 2012 |

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 | 57 | 2015 |

UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions F Plasser, AJA Aquino, WL Hase, H Lischka The Journal of Physical Chemistry A 116 (46), 11151-11160, 2012 | 55 | 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 | 51 | 2016 |

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl) benzothiazole: a TDDFT molecular dynamics study N Kungwan, F Plasser, AJA Aquino, M Barbatti, P Wolschann, H Lischka Physical Chemistry Chemical Physics 14 (25), 9016-9025, 2012 | 51 | 2012 |

TheoDORE: a package for theoretical density, orbital relaxation, and exciton analysis F Plasser Version 1 (1), 2017 | 49 | 2017 |

A comparison of singlet and triplet states for one-and two-dimensional graphene nanoribbons using multireference theory S Horn, F Plasser, T Müller, F Libisch, J Burgdörfer, H Lischka Isaiah Shavitt, 209-217, 2016 | 49 | 2016 |