Selected Publications:

  1. Theoretical methods that help understanding the structure and reactivity of gas phase ions (REVIEW ARTICLE, pdf file ) J .M. Mercero, J.M. Matxain, X. Lopez, D.M. York, A. Largo, L.A. Eriksson and J.M. Ugalde, Int. J. Mass Spectr., 240, 37-99 (2005)
  2. Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond J.I. Mujika, J.M. Mercero and X. Lopez,J. Am. Chem. Soc., 127, 4445-4453 (2005)
  3. Non-Born-Oppenheimer Treatment of the H2 Hookean Molecule Eduardo V. Ludeña, Xabier Lopez and Jesus M. Ugalde, Journal of Chemical Physics (2005) accepted for publication.
  4. Novel Early and Late Transition Metal Mono- and Multi-decker Sandwich-like Complexes of the Tetraazacyclobutadiene Aromatic Ring J.M. Mercero; J.M. Matxain; and J. M. Ugalde, Angew. Chem. Int. Ed., 43, 5485 – 5488 (2004)
  5. Sandwich-Like Complexes Based on All-Metal  Al4(2-)  Aromatic Compounds J. M. Mercero; J. M. Ugalde, J. Am. Chem. Soc. , 126, 3380-3381 (2004)
  6. Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation. B.A. Gregersen, X. Lopez, D.M. York, J. Am. Chem. Soc., 126,  7504--7513 (2004).
  7. The structure and stability of biological metaphosphate, phosphate and phosphorane compounds in the gas phase and in solution Kevin Range, Matthew McGrath, Xabier Lopez, Darrin M. York, J. Am. Chem. Soc., 126, 1654 - 1665 (2004)
  8. Electronic excitation energies of ZniOi clusters J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde, J. Am. Chem. Soc. 125,  9494-9499 (2003)
  9. Electron Correlation: Quantum Chemistry's Holy Grail in " NATO-ASI Series in "Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments",Ed.: N. Russo, D. R. Salahub and M. Witko, Kluwer Academic Publishres, Dordrecht (2003), 205-239. (pdf file) J. M. Mercero, E. Valderrama, J. M. Ugalde
  10. Time-dependent Density-functional approach for biological chromophores: the case of the Green Fluorescent Protein  M.A.L. Marques, X. Lopez, D. Varsano, A. Castro and A. Rubio, Phys. Rev. Lett. 90: 258101 (2003)
  11. Hybrid QM/MM Study of Thio Effects in Transphosphorylation  B.A. Gregersen, X. Lopez and D. M. York, J. Am. Chem. Soc. 125, 7178-7179 (2003)
  12. Atomic charge states in a weakly coupled plasma environment  I. Silanes; J. M. Mercero; J. M. Ugalde Phys. Rev. E. 66, 026408 (2002)
  13. Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9  J. M. Matxain; J.M. Mercero; J. E. Fowler; J. M. Ugalde, Phys. Rev. A. 64, 053201 (2001)
  14. Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin  E.  Valderrama; X. Fradera; J. M. Ugalde, Phys. Rev. A. 64, 044501(2001)
  15. Electron-electron counterbalance density for molecules: Exchange and correlation effects, E. Valderrama, X. Fradera, J. M. Ugade, J. Chem. Phys. 115, 1987-1994 (2001) 
  16. Electronic excitation energies of ZniSi clusters J. M. Matxain; A. Irigoras; J. E. Fowler; J. M. Ugalde, Phys. Rev. A. 64, 013201 (2001)
  17. The ferrocene-lithium cation complex in the gas phase A. Irigoras; J. M. Mercero; I. Silanes; J. M. Ugalde J. Am. Chem. Soc. 123, 5040-5043 (2001) 
  18. Electronic excitation energies of small ZniSi clusters J. M. Matxain; A. Irigoras; J. E. Fowler; J. M. Ugalde, Phys. Rev. A. 63,0132202 (2001)
  19. Water Clusters: Towards a first principles understanding of their static and dynamic properties J. M. Ugalde; I. Alkorta; J. Elguero, Angew. Chem. Int. Ed.  39, 717 (2000) 
  20. Charge-density concentrationand electron-electron coalescence density in atoms and molecules X. Fradera; M. Duran; E. Valderrama; J. M. Ugalde, Phys. Rev. A. 62, 034502 (2000)

Full List of Publications