Selected
Publications:
- 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)
- 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)
- 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.
- 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)
- 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)
- 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).
- 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)
- 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)
- 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
- 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)
- 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)
- Atomic
charge states in a weakly coupled plasma environment
I. Silanes;
J. M. Mercero; J. M. Ugalde Phys. Rev. E.
66, 026408 (2002)
- 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)
- 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)
- Electron-electron
counterbalance density for molecules: Exchange and correlation
effects, E. Valderrama, X. Fradera, J. M. Ugade, J. Chem. Phys. 115, 1987-1994 (2001)
- Electronic
excitation energies of ZniSi clusters J. M. Matxain;
A. Irigoras; J. E. Fowler; J. M. Ugalde, Phys.
Rev. A. 64, 013201 (2001)
- 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)
- Electronic
excitation energies of small ZniSi clusters J. M. Matxain;
A. Irigoras; J. E. Fowler; J. M. Ugalde, Phys.
Rev. A. 63,0132202 (2001)
- 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)
- 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