156. J. M. Matxain, M. Piris, E. Formoso, J. M. Mercero, X. Lopez, J. M. Ugalde, “Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?“, ChemPhysChem, vol.8, iss.14, p.2096-2099, (2007) . DOI: 10.1002/cphc.200700428

155. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “Protein Side Chains Facilitate Mg/Al Exchange in Model Protein Binding Sites“, ChemPhysChem, vol.8, iss.14, p.2119-2124, (2007) . DOI: 10.1002/cphc.200700335

154. J.M. Matxain, L.A. Eriksson, J.M. Mercero, X. Lopez, M. Piris, J.M. Ugalde, J. Poater, E. Matito, M. Sola, “New Solids Based on B12N12 Fullerenes“, Journal of Physical Chemistry C, vol.111, iss.36, p.13354-13360, (2007) . DOI: 10.1021/jp073773j

153. E. Rezabal, T. Marino, J. M. Mercero, N. Russo, J. M. Ugalde, “Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids“, Journal of Chemical Theory and Computation, vol.3, iss.5, p.1830-1836, (2007) . DOI: 10.1021/ct700027n

152. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities“, Journal of Inorganic Biochemistry, vol.101, iss.9, p.1192-1200, (2007) . DOI: 10.1016/j.jinorgbio.2007.06.010

151. J. Wang, Y. Wang, S. Lv, J. M. Ugalde, “Electron correlation in the GK state of the hydrogen molecule“, The Journal of Chemical Physics, vol.127, iss.7, p.074307, (2007) . DOI: 10.1063/1.2768531

150. E. Rezabal, T. Marino, J. M. Mercero, N. Russo, J. M. Ugalde, “Complexation of AlIII by Aromatic Amino Acids in the Gas Phase“, Inorganic Chemistry, vol.46, iss.16, p.6413-6419, (2007) . DOI: 10.1021/ic7004776

149. M. Piris, X. Lopez, J. M. Ugalde, “Dispersion interactions within the Piris natural orbital functional theory: The helium dimer“, The Journal of Chemical Physics, vol.126, iss.21, p.214103, (2007) . DOI: 10.1063/1.2743019

148. J. M. Matxain, L. A. Eriksson, E. Formoso, M. Piris, J. M. Ugalde, “Endohedral (X@ZniSi)i=4-160,±, Nanoclusters, X = Li, Na, K, Cl, Br“, Journal of Physical Chemistry C, vol.111, iss.9, p.3560-3565, (2007) . DOI: 10.1021/jp0668697

147. L. A. Eriksson, N. Russo, J. M. Ugalde, “Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28-July 1, 2005“, International Journal of Quantum Chemistry, vol.107, iss.2, p.259-260, (2007) . DOI: 10.1002/qua.21186

146. J. Wang, L. Zhang, Y. Wang, J. M. Ugalde, “Electron correlation in the 3 1Σg+ and 2 1Σu+ excited state lithium molecule“, The Journal of Chemical Physics, vol.125, iss.23, p.234102, (2006) . DOI: 10.1063/1.2404665

145. J. Wang, J. M. Mercero, I Silanes, J. M. Ugalde, “Counterintuitive effects of the electron correlation in the first-excited 1Σ+g state of the hydrogen molecule“, Europhysics Letters, vol.76, iss.5, p.808-814, (2006) . DOI: 10.1209/epl/i2006-10335-x

144. S. Chiodo, I. Rivalta, M. C. Michelini, N. Russo, E. Sicilia, J. M. Ugalde, “Activation of Methane by the Iron Dimer Cation. A Theoretical Study“, The Journal of Physical Chemistry A, vol.110, iss.45, p.12501-12511, (2006) . DOI: 10.1021/jp064611a

143. X. Lopez, J. M. Ugalde, L. Echevarría, E. Ludeña, “Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses“, Physical Review A, vol.74, iss.4, p.042504, (2006) . DOI: 10.1103/PhysRevA.74.042504

142. I. Silanes, J. M. Mercero, J. M. Ugalde, “Comparison of Ti, Zr, and Hf as Cations for Metallocene-Catalyzed Olefin Polymerization“, Organometallics, vol.25, iss.19, p.4483-4490, (2006) . DOI: 10.1021/om050790r

141. J. M. Matxain, L. A. Eriksson, J. M. Mercero, J. M. Ugalde, E. Spano, S. Hamad, C R. A Catlow, “Electronic excitation energies of ZniSnanoparticles“, Nanotechnology, vol.17, iss.16, p.4100-4105, (2006) . DOI: 10.1088/0957-4484/17/16/018

140. J. M. Mercero, E. Formoso, J. M. Matxain, L. A. Eriksson, J. M. Ugalde, “Sandwich Complexes Based on the All-Metal Al4-2 Aromatic Ring“, Chemistry – A European Journal, vol.12, iss.17, p.4495-4502, (2006) . DOI: 10.1002/chem.200600106

139. X. Lopez, J. M. Ugalde, E. V. Ludeña, “Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H2 molecule“, The European Physical Journal D, vol.37, iss.3, p.351-359, (2006) . DOI: 10.1140/epjd/e2006-00024-4

138. E. Rezabal, J. M. Mercero, X. Lopez, J. M. Ugalde, “A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: Thermodynamics of the complex formation and metal exchange reactions“, Journal of Inorganic Biochemistry, vol.100, iss.3, p.374-384, (2006) . DOI: 10.1016/j.jinorgbio.2005.12.007

137. X. Lopez, J. M. Ugalde, E. V. Ludeña, “Extracular densities of the non-Born-Oppenheimer Hookean H2 molecule“, Chemical Physics Letters, vol.412, iss.4-6, p.381-385, (2005) . DOI: 10.1016/j.cplett.2005.07.015

136. A. H. Ilkhechi, J. M. Mercero, I. Silanes, M. Bolte, M. Scheibitz, H. W. Lerner, J. M. Ugalde, M. Wagner, “A Joint Experimental and Theoretical Study of Cation-π Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+)“, Journal of the American Chemical Society, vol.127, iss.30, p.10656-10666, (2005) . DOI: 10.1021/ja051544%2B

135. E. V. Ludena, X. Lopez, J. M. Ugalde, “Non-BornOppenheimer treatment of the H2 Hookean molecule“, The Journal of Chemical Physics, vol.123, iss.2, p.024102, (2005) . DOI: 10.1063/1.1940611

134. I. Silanes, J. M. Ugalde, “Comparative Study of Various Mechanisms for Metallocene-Catalyzed α-Olefin Polymerization“, Organometallics, vol.24, iss.13, p.3233-3246, (2005) . DOI: 10.1021/om0503139

133. E. G. Valderrama, J. M. Ugalde, “Electron correlation studies by means of local-scaling transformations and electron-pair density functions“, Journal of Mathematical Chemistry, vol.37, iss.3, p.211-231, (2005) . DOI: 10.1007/s10910-004-1465-5

132. S. Hamad, C. R. A. Catlow, E. Spano, J. M. Matxain, J. M. Ugalde, “Structure and Properties of ZnS Nanoclusters“, The Journal of Physical Chemistry B, vol.109, iss.7, p.2703-2709, (2005) . DOI: 10.1021/jp0465940

131. J. M. Mercero, J. M. Matxain, X. Lopez, D. M. York, A. Largo, L. A. Eriksson, J. M. Ugalde, “Theoretical Methods That Help Understanding the Structure and Reactivity of Gas Phase Ions“, International Journal of Mass Spectrometry, vol.240, iss.1, p.37-99, (2005) . DOI: 10.1016/j.ijms.2004.09.018

Page Visits: 97
KT Web Visits: 23719