Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The band of … F Santoro, A Lami, R Improta, J Bloino, V Barone The Journal of chemical physics 128 (22), 224311, 2008 | 548 | 2008 |

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution F Santoro, R Improta, A Lami, J Bloino, V Barone The Journal of chemical physics 126 (8), 084509, 2007 | 542 | 2007 |

Erratum: Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (The Journal of Chemical Physics (2007) 126 (084509)) F Santoro, R Improta, A Lami, J Bloino, V Barone The Journal of Chemical Physics 126, 169903, 2007 | 542* | 2007 |

Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems V Barone, J Bloino, M Biczysko, F Santoro Journal of chemical theory and computation 5 (3), 540-554, 2009 | 455 | 2009 |

Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases R Improta, F Santoro, L Blancafort Chemical reviews 116 (6), 3540-3593, 2016 | 399 | 2016 |

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution F Santoro, A Lami, R Improta, V Barone The Journal of chemical physics 126 (18), 184102, 2007 | 348 | 2007 |

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry LM Frutos, T Andruniów, F Santoro, N Ferré, M Olivucci Proceedings of the National Academy of Sciences 104 (19), 7764-7769, 2007 | 307 | 2007 |

General approach to compute vibrationally resolved one-photon electronic spectra J Bloino, M Biczysko, F Santoro, V Barone Journal of Chemical Theory and Computation 6 (4), 1256-1274, 2010 | 279 | 2010 |

Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 R Improta, V Barone, F Santoro Angewandte Chemie 119 (3), 409-412, 2007 | 193 | 2007 |

Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation FJ Avila Ferrer, J Cerezo, E Stendardo, R Improta, F Santoro Journal of chemical theory and computation 9 (4), 2072-2082, 2013 | 190 | 2013 |

Going beyond the vertical approximation with time‐dependent density functional theory F Santoro, D Jacquemin Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (5), 460-486, 2016 | 185 | 2016 |

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra FJA Ferrer, F Santoro Physical Chemistry Chemical Physics 14 (39), 13549-13563, 2012 | 184 | 2012 |

Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water F Santoro, V Barone, T Gustavsson, R Improta Journal of the American Chemical Society 128 (50), 16312-16322, 2006 | 171 | 2006 |

Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations F Santoro, V Barone, R Improta Proceedings of the National Academy of Sciences 104 (24), 9931-9936, 2007 | 134 | 2007 |

Excited-state behavior of trans and cis isomers of stilbene and stiff stilbene: a TD-DFT study R Improta, F Santoro The Journal of Physical Chemistry A 109 (44), 10058-10067, 2005 | 117 | 2005 |

Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)_{2}·(1-methyl-thymine)_{2} Stacked TetramerF Santoro, V Barone, R Improta Journal of the American Chemical Society 131 (42), 15232-15245, 2009 | 113 | 2009 |

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds A Sinicropi, E Martin, M Ryazantsev, J Helbing, J Briand, D Sharma, ... Proceedings of the National Academy of Sciences 105 (46), 17642-17647, 2008 | 109 | 2008 |

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach FJA Ferrer, R Improta, F Santoro, V Barone Physical Chemistry Chemical Physics 13 (38), 17007-17012, 2011 | 89 | 2011 |

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening FJA Ferrer, J Cerezo, J Soto, R Improta, F Santoro Computational and Theoretical Chemistry 1040, 328-337, 2014 | 88 | 2014 |

Effective time-independent calculations of vibrational resonance raman spectra of isolated and solvated molecules including duschinsky and herzberg–teller effects F Santoro, C Cappelli, V Barone Journal of chemical theory and computation 7 (6), 1824-1839, 2011 | 84 | 2011 |