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
- 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)
- 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)
- J. M. Matxain, F. Ruipérez and M. Piris, “Computational study of Be2 using Natural Orbital Functionals”, J. Mol. Modeling 19, 1967 (2013)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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)
- 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).
- 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).
- 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).
- 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)
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).