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  • Optical Absorption of the Blue Fluorescent Protein: a First Principles Study. X. Lopez, M.A.L. Marques, A. Castro, and A. Rubio, J. Am. Chem. Soc. 127, 12329-12337 (2005). DOI
  • Time-dependent electron localization function. T. Burnus, M.A.L. Marques, and E.K.U. Gross,

Phys. Rev. A (Rap. Comm.) 71, 10501 (2005) APS

  • The planar-to-tubular structural transition in boron clusters from optical absorption. M.A.L. Marques and Silvana Botti, J. Chem. Phys. 123, 014310 (2005). AIP
  • Determination of the lowest-energy structure of Ag8 from first-principles calculations. M. Pereiro and D. Baldomir, Phys. Rev. A 72, 045201 (2005). APS


  • Propagators for the time-dependent Kohn-Sham equations, A. Castro, M.A.L. Marques, and A. Rubio, J. Chem. Phys 121, 3425-3433 (2004). AIP
  • Optical properties of nanostructures from time-dependent density functional theory. Alberto Castro, M.A.L. Marques, Julio A. Alonso, Angel Rubio, J. Comp. Theoret. Nanoscience 1, 231-255 (2004). ASPBS
  • Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation. Alberto Castro, M.A.L. Marques, Julio A. Alonso, George F. Bertsch, and Angel Rubio, Eur. Phys. J. D 28, 211-218 (2004). EDPS


  • Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein, M.A.L. Marques, Xabier López, Daniele Varsano, Alberto Castro, and Angel Rubio, Phys. Rev. Lett. 90, 258101 (2003). APS
  • octopus: a first-principles tool for excited electron-ion dynamics. M.A.L. Marques, Alberto Castro, George F. Bertsch, Angel Rubio, Comput. Phys. Commun. 151, 60-78 (2003). Sciencedirect


  • Can optical spectroscopy directly elucidate the ground state of C20?, Alberto Castro, M.A.L. Marques, Julio A. Alonso, George F. Bertsch, K. Yabana, and Angel Rubio, J. Chem. Phys. 116, 1930-1933 (2002). AIP


  • Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory, M.A.L. Marques, Alberto Castro, and Angel Rubio, J. Chem. Phys. 115, 3006-3014 (2001) AIP