Dr. Fernando Ruipérez

Postdoctoral Fellow


Contact details

Kimika Fakultatea

Euskal Herriko Unibertsitatea – University of the Basque Country

P.K. 1072, 20080 Donostia (Spain)

e-mail: fernando.ruiperez [at] gmail.com, fernando.ruiperez [at] ehu.es

Main Research Interest

Actinide, lanthanide and transition metal chemistry

Electronic spectroscopy

Publications List

  1. P. González-Navarrete, M. Calatayud-Antonino, J. Andrés, F. Ruipérez and D. Roca-Sanjuán “Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr and Hf)”, J. Phys. Chem. A 117, 5354 (2013)
  1. O. Lakuntza, J. M. Matxain, F. Ruipérez, J. M. Ugalde and P. B. Armentrout, “Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S”, Chem. Eur. J. 19, 8832 (2013)
  1. J. M. Matxain, F. Ruipérez and M. Piris, “Computational study of Be2 using Natural Orbital Functionals”, J. Mol. Modeling 19, 1967 (2013)
  1. M. A. Garcia, C. Vietz, F. Ruipérez, M. D. Morse and I. Infante, “Electronic spectroscopy and electronic structure of diatomic IrSi”, J. Chem. Phys. 138, 154306 (2013)
  1. J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, M. Piris and G. Merino “Communication: Chemical bonding in carbon dimer isovalent series from the Natural Orbital Functional Theory perspective”, J. Chem. Phys. 138, 151102 (2013)
  1. F. Ruipérez, G. Merino, J. M. Ugalde and I. Infante, “Molecules with high bond orders and ultrashort bond lengths: CrU, MoU and WU”, Inorg. Chem. 52, 2838 (2013)
  1. F. Ruipérez, M. Piris, J. M. Ugalde and J. M. Matxain, “The natural orbital functional theory of the bonding in Cr2, Mo2 and W2“, Phys. Chem. Chem. Phys. 15, 2055 (2013)
  1. E. Rezabal, F. Ruipérez and J. M. Ugalde, “Quantum chemical study of the methane catalytic activation by copper oxide and copper hydroxide cations”, Phys. Chem. Chem. Phys. 15, 1148 (2013)
  1. F. Ruipérez, J. I. Mujika, J. M. Ugalde, C. Exley and X. Lopez, “Pro-oxidant activity of aluminum: promoting the Fenton reaction by reducing Fe(III) to Fe(II)”, J. Inorg. Biochem. 117, 118 (2012)
  1. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, E. Matito and J. M. Ugalde, “Performance of PNOF5 for radical formation reactions: Hydrogen abstraction, C-C and O-O homolytic cleavage in selected molecules”,  J. Chem. Theory Comput. 8, 2646 (2012)
  1. O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen and H. Schwarz, “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+“, Phys. Chem. Chem. Phys. 14, 9306 (2012)
  1. K. R. Geethalakshmi, F. Ruipérez, S. Knecht, J. M. Ugalde, M. D. Morse and I. Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools”, Phys. Chem. Chem. Phys. 14, 8732 (2012)
  1. F. Ruipérez, J. M. Ugalde and I. Infante, “Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo and W: a CASSCF/CASPT2 study”, Inorg. Chem. 50, 9219 (2011)
  1. L. Andrews, X. Wang, B. Liang, F. Ruipérez, I. Infante, A. D. Raw and J. A. Ibers, “Matrix infrared spectroscopy and a theoretical investigation of the SUO and US2 molecules”, Eur J. Inorg. Chem. 2011, 4457 (2011)
  1. J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez and J. M. Ugalde,  Front cover article: “Homolytic molecular dissociation in natural orbital functional theory”,  Phys. Chem. Chem. Phys. 13, 20129 (2011).
  1. J. I. Mujika, F. Ruipérez, I. Infante, J. M. Ugalde, C. Exley and X. Lopez, “Pro-oxidant activity of aluminum: stabilization of the aluminun-superoxide radical ion”, J. Phys Chem. A 115, 6717 (2011).
  1. X. Lopez, M. Piris, J. M. Matxain, F. Ruipérez, J. M. Ugalde, “Natural orbital functional theory and reactivity studies of diradical reactions: ethylene torsion as a case study”, ChemPhysChem 12, 1673 (2011).
  1. F. Ruipérez, F. Aquilante, J. M. Ugalde and I. Infante, “Complete vs restricted active space perturbation theory calculation of the Cr2 potential energy surface”, J. Chem. Theory Comput. 7, 1640 (2011)
  1. M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain and J. M. Ugalde, “A natural orbital functional for multiconfigurational states”, J. Chem. Phys. 134, 164102 (2011).
  1. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain and J. M. Ugalde, “Diradicals and diradicaloids in Natural Orbital Functional Theory”, ChemPhysChem 12, 1061 (2011).
  1. F. Ruipérez and U. Wahlgren, “Charge transfer in uranyl(VI) halides [UO2X4]2- (X = F, Cl, Br and I). A quantum chemical study of the absorption spectra”, J. Phys. Chem. A 114, 3615 (2010).
  1. F. Ruipérez, C. Danilo, F. Réal, J.-P. Flament, V. Vallet and U. Wahlgren, “An ab initio theoretical study of the electronic structure of UO2+ and [UO2(CO3)3]5-“, J. Phys. Chem. A 113, 1420 (2009).
  1. F. Ruipérez, Z. Barandiarán and L. Seijo, “Detailed interpretation of the 5f-6d absorption spectrum of U3+ in Cs2NaYCl6 and high pressure effects based on an ab initio simulation”, J. Chem. Phys. 127, 144712 (2007).
  1. F. Ruipérez, B. O. Roos, Z. Barandiarán and L. Seijo, “The 5f3 manifold of the free-ion U3+. Ab initio calculations”, Chem. Phys. Lett.  434, 1 (2007).
  1. F. Ruipérez, Z. Barandiarán and L. Seijo, “Quantum chemical study of 4f -> 5d excitations of trivalent lanthanide ions in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+“, J. Chem. Phys. 123, 244703 (2005).
  1. F. Ruipérez, L. Seijo and Z. Barandiarán, “Prediction of pressure-induced redshift of f1 -> d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond length shortening”, J. Chem. Phys. 122, 234507 (2005).
  1. Z. Barandiarán, N. M. Edelstein, B. Ordejón, F. Ruipérez and L. Seijo, “Bond lenghts of 4f1 and 5d1 states of Ce3+ hexahalides”, J. Solid State Chem. 178, 464 (2005).