octopus: a first-principles tool for excited electron–ion dynamics MAL Marques, A Castro, GF Bertsch, A Rubio Computer Physics Communications 151 (1), 60-78, 2003 | 687 | 2003 |

octopus: a tool for the application of time‐dependent density functional theory A Castro, H Appel, M Oliveira, CA Rozzi, X Andrade, F Lorenzen, ... physica status solidi (b) 243 (11), 2465-2488, 2006 | 670 | 2006 |

Propagators for the time-dependent Kohn–Sham equations A Castro, MAL Marques, A Rubio The Journal of chemical physics 121 (8), 3425-3433, 2004 | 466 | 2004 |

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems X Andrade, D Strubbe, U De Giovannini, AH Larsen, MJT Oliveira, ... Physical Chemistry Chemical Physics 17 (47), 31371-31396, 2015 | 276 | 2015 |

Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein MAL Marques, X López, D Varsano, A Castro, A Rubio Physical review letters 90 (25), 258101, 2003 | 221 | 2003 |

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project X Andrade, J Alberdi-Rodriguez, DA Strubbe, MJT Oliveira, F Nogueira, ... Journal of Physics: Condensed Matter 24 (23), 233202, 2012 | 211 | 2012 |

TDDFT in massively parallel computer architectures: The OCTOPUS project X Andrade, J Alberdi-Rodriguez, DA Strubbe, MJT Oliveira, F Nogueira, ... Psi-k Scientific Highlights (highlight of the month) April 7 (8), 2012 | 211* | 2012 |

Alignment-dependent ionization of N 2, O 2, and CO 2 in intense laser fields S Petretti, YV Vanne, A Saenz, A Castro, P Decleva Physical review letters 104 (22), 223001, 2010 | 156 | 2010 |

Excited states dynamics in time-dependent density functional theory A Castro, MAL Marques, JA Alonso, GF Bertsch, A Rubio The European Physical Journal D-Atomic, Molecular, Optical and Plasma …, 2004 | 135 | 2004 |

Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory MAL Marques, A Castro, A Rubio The Journal of Chemical Physics 115 (7), 3006-3014, 2001 | 135 | 2001 |

Modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics X Andrade, A Castro, D Zueco, JL Alonso, P Echenique, F Falceto, ... Journal of Chemical Theory and Computation 5 (4), 728-742, 2009 | 114 | 2009 |

Single-active-electron approximation for describing molecules in ultrashort laser pulses and its application to molecular hydrogen M Awasthi, YV Vanne, A Saenz, A Castro, P Decleva Physical Review A 77 (6), 063403, 2008 | 114 | 2008 |

Optimal control of quantum rings by terahertz laser pulses E Räsänen, A Castro, J Werschnik, A Rubio, EKU Gross Physical review letters 98 (15), 157404, 2007 | 109 | 2007 |

Controlling the dynamics of many-electron systems from first principles: a combination of optimal control and time-dependent density-functional theory A Castro, J Werschnik, EKU Gross Physical review letters 109 (15), 153603, 2012 | 84 | 2012 |

Optical absorption of the blue fluorescent protein: A first-principles study X Lopez, MAL Marques, A Castro, A Rubio Journal of the American Chemical Society 127 (35), 12329-12337, 2005 | 82 | 2005 |

Can optical spectroscopy directly elucidate the ground state of A Castro, MAL Marques, JA Alonso, GF Bertsch, K Yabana, A Rubio The Journal of chemical physics 116 (5), 1930-1933, 2002 | 70 | 2002 |

Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time‐Dependent Density Functional Theory U De Giovannini, G Brunetto, A Castro, J Walkenhorst, A Rubio ChemPhysChem 14 (7), 1363-1376, 2013 | 69 | 2013 |

Optical properties of nanostructures from time-dependent density functional theory A Castro, MAL Marques, JA Alonso, A Rubio Journal of Computational and Theoretical Nanoscience 1 (3), 231-255, 2004 | 69 | 2004 |

Optical and magnetic properties of boron fullerenes S Botti, A Castro, NN Lathiotakis, X Andrade, MAL Marques Physical Chemistry Chemical Physics 11 (22), 4523-4527, 2009 | 55 | 2009 |

Solution of Poisson's equation for finite systems using plane-wave methods A Castro, A Rubio, MJ Stott Canadian Journal of Physics 81 (10), 1151-1164, 2003 | 55 | 2003 |