192. O. Lakuntza, J. M. Matxain, J. M. Ugalde, “Quantum Chemical Study of the Reaction between Ni+ and H2S“, ChemPhysChem, vol.11, iss.14, p.3172-3178, (2010) . DOI: 10.1002/cphc.200901020

191. J.M. Matxain, M. Piris, X. Lopez, J.M. Ugalde, “Complete basis set limit extrapolation calculations with PNOF3“, Chemical Physics Letters, vol.499, iss.1-3, p.164-167, (2010) . DOI: 10.1016/j.cplett.2010.09.004

190. E. Formoso, J. M. Matxain, X. Lopez, D. M. York, “Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease ACpA and Transition State-like Complexes“, The Journal of Physical Chemistry B, vol.114, iss.21, p.7371-7382, (2010) . DOI: 10.1021/jp909004y

189. V. V. Karasiev, X. Lopez, J. M. Ugalde, E. V. Ludeña, “Kinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics”, International Journal of Modern Physics B, vol.24, iss.25-26, p.5139-5151, (2010) . DOI: 10.1142/S0217979210057274

188. Andreas Heidenreich, Joshua Jortner, “Effects of The Nanoplasma Electrons on Coulomb Explosion of Xenon Clusters“, The Journal of Physical Chemistry C, vol.114, iss.48, p.20636-20647, (2010) . DOI: 10.1021/jp105291u

187. B. Bankiewicz, S. Wojtulewski, S. J. Grabowski, “Intramolecular Double Proton Transfer from 2-Hydroxy-2-iminoacetic Acid to 2-Amino-2-oxoacetic Acid“, The Journal of Organic Chemistry, vol.75, iss.5, p.1419-1426, (2010) . DOI: 10.1021/jo9022414

186. M. Domagała, S. J. Grabowski, “Hydrocarbons as proton donors in CH⋯N and CHS hydrogen bonds“, Chemical Physics, vol.367, iss.1, p.1-6, (2010) . DOI: 10.1016/j.chemphys.2009.10.018

185. I. Infante, A. Kovacs, G. La Macchia, A. Rehaman M. Shahi, J. K. Gibson, L. Gagliardi, “Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment“, The Journal of Physical Chemistry A, vol.114, iss.19, p.6007-6015, (2010) . DOI: 10.1021/jp1016328

184. A. T. Dubis, M. Domagała, S. J. Grabowski, “Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones“, New Journal of Chemistry, vol.34, iss.3, p.556-566, (2010) . DOI: 10.1039/B9NJ00507B

183. B. Vlaisavljevich, L. Gagliardi, X. Wang, B. Liang, L. Andrews, I. Infante, “U and P4 Reaction Products: A Quantum Chemical and Matrix Isolation Spectroscopic Investigation“, Inorganic Chemistry, vol.49, iss.20, p.9230-9235, (2010) . DOI: 10.1021/ic100407e

182. I. Infante, L. Andrews, X. Wang, L. Gagliardi, “Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case“, Chemistry – A European Journal, vol.16, iss.43, p.12804-12807, (2010) . DOI: 10.1002/chem.201002549

181. J. M. Matxain, M. Piris, X. Lopez, J. M. Ugalde, “Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters”, Chemistry – A European Journal, vol.15, iss.20, p.5138-5144, (2009) . DOI: 10.1002/chem.200802472

180. J. M. Matxain, D. Padro, M. Ristilä, A. Strid, L. A. Eriksson, “Evidence of High •OH Radical Quenching Efficiency by Vitamin B6“, The Journal of Physical Chemistry B, vol.113, iss.29, p.9629-9632, (2009) . DOI: 10.1021/jp903023c

179. J. I. Mujika, X. Lopez, A. J. Mulholland, “Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission“, The Journal of Physical Chemistry B, vol.113, iss.16, p.5607-5616, (2009) . DOI: 10.1021/jp808911p

178. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communication: The role of the positivity N-representability conditions in natural orbital functional theory“, The Journal of Chemical Physics, vol.133, iss.11, p.111101, (2010) . DOI: 10.1063/1.3481578
177. S. J. Grabowski, J. M. Ugalde, “Ab initio calculations on C6H6···(HF)clusters — X–H···π hydrogen bond”, Canadian Journal of Chemistry, vol.88, iss.8, p.769-778, (2010) . DOI: 10.1139/V10-031

176. J. Larrucea, E. Rezabal, T. Marino, N. Russo, J. M. Ugalde, “Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes”, The Journal of Physical Chemistry B, vol.114, iss.27, p.9017-9022, (2010) . DOI: 10.1021/jp101874p

175. S. J. Grabowski, J. M. Ugalde, “Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond“, The Journal of Physical Chemistry A, vol.114, iss.26, p.7223-7229, (2010) . DOI: 10.1021/jp103047p

174. S. J. Grabowski, J. M. Ugalde, “High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers“, Chemical Physics Letters, vol.493, iss.1-3, p.37-44, (2010) . DOI: 10.1016/j.cplett.2010.05.008

173. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Erratum: Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer [J. Chem. Phys. 128, 194315 (2008)]“, The Journal of Chemical Physics, vol.132, iss.13, p.39901, (2008) . DOI: 10.1063/1.3372793

172. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Structure and Stability of the Endohedrally Doped (X@CdiSi)i=4,9,12,15,16q=0,±1, X = Na, K, Cl, Br, Nanoclusters”, The Journal of Physical Chemistry C, vol.114, iss.6, p.2476-2483, (2010) . DOI: 10.1021/jp909357c

171. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Communications: Accurate description of atoms and molecules by natural orbital functional theory“, The Journal of Chemical Physics, vol.132, iss.3, p.031103, (2010) . DOI: 10.1063/1.3298694

170. X. Lopez, M. Piris, J. M. Matxain, J. M. Ugalde, “Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study“, Physical Chemistry Chemical Physics, vol.12, iss.40, p.12931-[], (2010) . DOI: 10.1039/C003379K

169. G. González, J. M. Ugalde, J. C. de la Cal, J. M. Asua, “Synthesis of Cationic Polyelectrolytes by Inverse Microemulsion Polymerization“, Macromolecular Rapid Communications, vol.30, iss.23, p.2036-2041, (2009) . DOI: 10.1002/marc.200900528

168. M. Piris, J. M. Ugalde, “Iterative diagonalization for orbital optimization in natural orbital functional theory“, Journal of Computational Chemistry, vol.30, iss.13, p.2078-2086, (2009) . DOI: 10.1002/jcc.21225

167. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Spin conserving natural orbital functional theory“, The Journal of Chemical Physics, vol.131, iss.2, p.021102, (2009) . DOI: 10.1063/1.3180958

166. W. Tiznado, N. Perez-Peralta, R. Islas, A. Toro-Labbe, J. M. Ugalde, Gabriel Merino, “Designing 3-D Molecular Stars“, Journal of the American Chemical Society, vol.131, iss.26, p.9426-9431, (2009) . DOI: 10.1021/ja903694d

165. J. M. Mercero, M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde, “Sandwich Complexes of the Metalloaromatic η3-Al3R3 Ligand“, Journal of the American Chemical Society, vol.131, iss.20, p.6949-6951, (2009) . DOI: 10.1021/ja8095043

164. J. Pearson, P. Gill, J. M. Ugalde, R. J. Boyd, “Can correlation bring electrons closer together?“, Molecular Physics, vol.107, iss.8, p.1089-1093, (2009) . DOI: 10.1080/00268970902740563

163. N. Russo, M. J. Ramos, J. M. Ugalde, L. A. Eriksson, “Special issue: Proceedings of the 3rd Theoretical Biophysics Symposium – Cetraro, Italy, June 16-20, 2007. Introduction“, International Journal of Quantum Chemistry, vol.108, iss.11, p.1873-1873, (2008) . DOI: 10.1002/qua.21776

162. M. Piris, X. Lopez, J. M. Ugalde, “Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer“, International Journal of Quantum Chemistry, vol.108, iss.10, p.1660-1663, (2008) . DOI: 10.1002/qua.21572

161. M. Piris, J. M. Matxain, J. M. Ugalde, “Piris natural orbital functional study of the dissociation of the radical helium dimer“, The Journal of Chemical Physics, vol.129, iss.1, p.014108, (2008) . DOI: 10.1063/1.2950094

160. M. Piris, X. Lopez, J. M. Ugalde, “Electron-pair density relaxation holes”, The Journal of Chemical Physics, vol.128, iss.21, p.214105, (2008) . DOI: 10.1063/1.2937456

159. J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, L. Gagliardi, “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer“, The Journal of Chemical Physics, vol.128, iss.19, p.194315, (2008) . DOI: 10.1063/1.2920480

158. M. Piris, X. Lopez, J. M. Ugalde, “Correlation holes for the helium dimer“, The Journal of Chemical Physics, vol.128, iss.13, p.134102, (2008) . DOI: 10.1063/1.2883959

157. J. M. Matxain, E. Formoso, J. M. Mercero, M. Piris, X. Lopez, J. M. Ugalde, “Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters“, Chemistry – A European Journal, vol.14, iss.28, p.8547-8554, (2008) . DOI: 10.1002/chem.200800376

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

130. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2 reaction reconciled by Quantum Monte Carlo theory”“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080/00268970412331292768

129. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: CdiXi, X: S, Se, Te; i≤15.“, The Journal of Physical Chemistry A, vol.108, iss.47, p.10502-10508, (2004) . DOI: 10.1021/jp037195s

128. J. M. Ugalde, L. A. Eriksson, “Introduction. Proceedings from the Theoretical Biophysics Symposium“, International Journal of Quantum Chemistry, vol.98, iss.4, p.343-343, (2004) . DOI: 10.1002/qua.20067

127. J. M. Mercero, J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, “The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment“, International Journal of Quantum Chemistry, vol.98, iss.4, p.409-424, (2004) . DOI: 10.1002/qua.20075

126. J. M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, R. J. Boyd, “The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins“, The Journal of Physical Chemistry A, vol.108, iss.21, p.4653-4657, (2004) . DOI: 10.1021/jp0489119

125. J. M. Mercero, J. M. Ugalde, “Sandwich-Like Complexes Based on All-Metal (Al4-2) Aromatic Compounds”, Journal of the American Chemical Society, vol.126, iss.11, p.3380-3381, (2004) . DOI: 10.1021/ja039074b

124. S. Chiodo, O. Kondakova, M. C. Michelini, N. Russo, E. Sicilia, A. Irigoras, J. M. Ugalde, “Theoretical Study of Two-State Reactivity of Transition Metal Cations: The Difficult Case of Iron Ion Interacting with Water, Ammonia, and Methane“, The Journal of Physical Chemistry A, vol.108, iss.6, p.1069-1081, (2004) . DOI: 10.1021/jp036558l

123. E. V. Ludeña, J. M. Ugalde, X. Lopez, J. Fernandez-Rico, G. Ramírez, “A reinterpretation of the nature of the Fermi hole“, The Journal of Chemical Physics, vol.120, iss.2, p.540-547, (2004) . DOI: 10.1063/1.1630024

122. J. M. Mercero, J. M. Matxain, J. M. Ugalde, “Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring“, Angewandte Chemie International Edition, vol.43, iss.41, p.5485-5488, (2004) . DOI: 10.1002/anie.200460498

121. J. M. Mercero, J. I. Mujika, J. M. Matxain, X. Lopez, J. M. Ugalde, “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes“, Chemical Physics, vol.295, iss.2, p.175-184, (2003) . DOI: 10.1016/j.chemphys.2003.08.031

120. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of Group II-VI Materials: CdiOi i≤15“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021/jp035226d

119. J. M. Matxain, J. M. Ugalde, M. D. Towler, R. J. Needs, “Stability and Aromaticity of BiNi Rings and Fullerenes”, The Journal of Physical Chemistry A, vol.107, iss.46, p.10004-10010, (2003) . DOI: 10.1021/jp036296n

118. I. Silanes, H. J. J. Van Dam, J. M. Ugalde, “Minimal dipole charge for a dipole-bound dianion“, Molecular Physics, vol.101, iss.16, p.2529-2532, (2003) . DOI: 10.1080/0026897031000137715

117. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Electronic Excitation Energies of ZniOi Clusters“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021/ja0264504

116. A. Irigoras, M. C. Michelini, E. Sicilia, N. Russo, J. M. Mercero, J. M. Ugalde, “The electronic states of Fe2+“, Chemical Physics Letters, vol.376, iss.3-4, p.310-317, (2003) . DOI: 10.1016/S0009-2614(03)00988-6

115. R. Pis Diez, J. A. Alonso, J. M. Matxain, J. M. Ugalde, “Electronic metastable bound states of Mn22+ and Co22+“, Chemical Physics Letters, vol.372, iss.1-2, p.82-89, (2003) . DOI: 10.1016/S0009-2614(03)00365-8

114. J. M. Mercero, J. M. Matxain, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) interactions with the side chains of aromatic aminoacids“, International Journal of Quantum Chemistry, vol.90, iss.2, p.859-881, (2002) . DOI: 10.1002/qua.952

113. I. Silanes, J. M. Mercero, J. M. Ugalde, “Atomic charge states in a weakly coupled plasma environment“, Physical Review E, vol.66, iss.2, p.026408, (2002) . DOI: 10.1103/PhysRevE.66.026408

112. J. M. Ugalde, “Binding of Carbon Rings to a Graphite Plane“, The Journal of Physical Chemistry B, vol.106, iss.27, p.6871-6874, (2002) . DOI: 10.1021/jp020470a

111. M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, J. M. Mercero, J. M. Ugalde, “Hydrogen-Bonding Interactions between Formic Acid and Pyridine“, The Journal of Physical Chemistry A, vol.106, iss.16, p.4187-4191, (2002) . DOI: 10.1021/jp014128u

110. J. M. Ugalde, “Preface. Proceedings of the International Conference on “Electronic Structure: Predictions and Applications”“, International Journal of Quantum Chemistry, vol.86, iss.1, p.1-1. (2004) . DOI: 10.1002/qua.10072

109. E. Valderrama, J. M. Ugalde, “Role of electron-electron coalescence density in density functional theory“, International Journal of Quantum Chemistry, vol.86, iss.1, p.40-45, (2002) . DOI: 10.1002/qua.1618

108. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9“, Physical Review A, vol.64, iss.5, p.053201, (2001) . DOI: 10.1103/PhysRevA.64.053201

107. E. Valderrama, X. Fradera, J. M. Ugalde, “Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin“, Physical Review A, vol.64, iss.4, p.044501, (2001) . DOI: 10.1103/PhysRevA.64.044501

106. J. M. Mercero, A. Irigoras, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) Interactions with Sulfur-Containing Amino Acid Chains“, The Journal of Physical Chemistry A, vol.105, iss.31, p.7446-7453, (2001) . DOI: 10.1021/jp0112121

105. E. Valderrama, X. Fradera, J. M. Ugalde, “Electron-electron counterbalance density for molecules: Exchange and correlation effects“, The Journal of Chemical Physics, vol.115, iss.5, p.1987-1994, (2001) . DOI: 10.1063/1.1384417

104. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of  ZniSi clusters“, Physical Review A, vol.64, iss.1, p.053201, (2000) . DOI: 10.1103/PhysRevA.64.053201

103. A. Irigoras, J. M. Mercero, I. Silanes, J. M. Ugalde, “The FerroceneLithium Cation Complex in the Gas Phase“, Journal of the American Chemical Society, vol.123, iss.21, p.5040-5043, (2001) . DOI: 10.1021/ja003103q

102. C. Sarasola, J.E. Fowler, J.M. Elorza, J.M. Ugalde, “On the critical stability of dipole bound dianions“, Chemical Physics Letters, vol.337, iss.4-6, p.355-360, (2001) . DOI: 10.1016/S0009-2614(01)00222-6

101. E. Valderrama, J. M. Mercero, J. M. Ugalde, “The separation of the dynamical and non-dynamical electron correlation effects“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.34, iss.3, p.275-283, (2001) . DOI: 10.1088/0953-4075/34/3/306

100. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of small  ZniSi clusters“, Physical Review A, vol.63, iss.1, p.013202, (2000) . DOI: 10.1103/PhysRevA.63.013202

99. J. M. Matxain, J. E. Fowler, J. M. Ugalde, “Small clusters of II-VI materials: ZniOi, i=1-9“, Physical Review A, vol.62, iss.5, p.053201, (2000) . DOI: 10.1103/PhysRevA.62.053201

98. Xavier Fradera, Miquel Duran, Elmer Valderrama, Jesus Ugalde, “Charge-density concentration and electron-electron coalescence density in atoms and molecules“, Physical Review A, vol.62, iss.3, p.034502, (2000) . DOI: 10.1103/PhysRevA.62.034502

97. I. Silanes, J.M. Ugalde, R.J. Boyd, “Cusp conditions for non-Coulombic interactions“, Journal of Molecular Structure: THEOCHEM, vol.527, iss.1-3, p.27-33, (2000) . DOI: 10.1016/S0166-1280(00)00475-9

96. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acid Derivative Amino Acid Chains“, The Journal of Physical Chemistry A, vol.104, iss.30, p.7053-7060, (2000) . DOI: 10.1021/jp992415g

95. J. M. Matxain, J. E. Fowler, J. M.  Ugalde, “Small clusters of II-VI materials: ZniSi, i=19“, Physical Review A, vol.61, iss.5, p.053201, (2000). DOI: 10.1103/PhysRevA.61.053201

94. A. Garcia, J.M. Elorza, J.M. Ugalde, “Density functional studies of the na charge-transfer complexes between NH3 and BrX (X=Cl, Br)“, Journal of Molecular Structure: THEOCHEM, vol.501-502, p.207-214, (2000) . DOI: 10.1016/S0166-1280(99)00431-5

93. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Primary Reaction of the Titanium-Catalyzed Oligomerization of Phosphorus in the Gas Phase“, Journal of the American Chemical Society, vol.122, iss.7, p.1411-1413, (2000) . DOI: 10.1021/ja990726z

92. J. E. Fowler, J. M. Ugalde, “The Curiously Stable    Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.“, The Journal of Physical Chemistry A, vol.104, iss.2, p.397-403, (2000) . DOI: 10.1021/jp991957v

91. S. K. Worsnop, R. J. Boyd, J. M. Elorza, C. Sarasola, J. M. Ugalde, “Radial moments of the electron density: Gas phase results and the effects of solvation“, The Journal of Chemical Physics, vol.112, iss.3, p.1113-1121, (2000) . DOI: 10.1063/1.480666

90. J. M. Mercero, P. Barrett, C. W. Lam, J. E. Fowler, J. M. Ugalde, L. G. Pedersen, “Quantum mechanical calculations on phosphate hydrolysis reactions“, Journal of Computational Chemistry, vol.21, iss.1, p.43-51, (2000) . DOI: 10.1002/(SICI)1096-987X(20000115)21:13.0.CO;2-8

89. A. Irigoras, O. Elizalde, I. Silanes, J. E. Fowler, J. M. Ugalde, “Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water“, Journal of the American Chemical Society, vol.122, iss.1, p.114-122, (2000) . DOI: 10.1021/ja991657r

88. J.M. Ugalde, I. Alkorta, J. Elguero “Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties“, Angewante Chemie. International Edition, vol.39, iss.4, p.717-721, (2000) . DOI: 10.1002/(SICI)1521-3773(20000218)39:4<717::AID-ANIE717>3.0.CO;2-E

87. J. M. Mercero, J. M. Elorza, J. M. Ugalde, R. J.  Boyd, “Electronic structures of the bound excited quartet states of the helium anion“, Physical Review A, vol.60, iss.6, p.4375-4378, (1999) . DOI: 10.1103/PhysRevA.60.4375

86. J. E. Fowler, A. García, J. M. Ugalde, “Many low-lying isomers of the cationic and neutral niobium trimer and tetramer“, Physical Review A, vol.60, iss.4, p.3058-3070, (1999) . DOI: 10.1103/PhysRevA.60.3058

85. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Cr+(6S,4D), Mn+(7S,5S), and Fe+(6D,4F): Reaction of Cr+, Mn+, and Fe+ with Water“, Journal of the American Chemical Society, vol.121, iss.37, p.8549-8558, (1999) . DOI: 10.1021/ja984469u

84. C. Sarasola, J. E. Fowler, J. M. Ugalde, “Critical conditions for stable dipole-bound dianions“, The Journal of Chemical Physics, vol.110, iss.24, p.11717-11719, (1999) . DOI: 10.1063/1.479117

83. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Atomic configuration-interaction electron-electron counterbalance densities“, Physical Review A, vol.59, iss.6, p.4255-4258, (1999) . DOI: 10.1103/PhysRevA.59.4255

82. X. Fradera, C. Sarasola, J. M. Ugalde, R. J. Boyd, “The topological features of the intracule density of the uniform electron gas“, Chemical Physics Letters, vol.304, iss.5-6, p.393-398, (1999) . DOI: 10.1016/S0009-2614(99)00310-3

81. A. García, J. M. Elorza, J. M. Ugalde, “Density functional studies of the pseudo-.a charge-transfer complex between cyclopropane and chlorine monofluoride“, Physical Chemistry Chemical Physics, vol.1, iss.9, p.2203-2207, (1999) . DOI: 10.1039/A901066A

80. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Reactivity of Sc+(3D,1D) and V+(5D,3F):  Reaction of Sc+ and V+ with Water“, Journal of the American Chemical Society, vol.121, iss.3, p.574-580, (1999) . DOI: 10.1021/ja9805829

79. A. García, J. M. Elorza, J. M. Ugalde, “Density Functional Studies of the n·aσ Charge-Transfer Complex between Sulfur Dioxide and Chlorine Monofluoride“, The Journal of Physical Chemistry A, vol.102, iss.45, p.8974-8978, (1998) . DOI: 10.1021/jp981988a

78. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acidic Amino Acid Chains“, The Journal of Physical Chemistry A, vol.102, iss.35, p.7006-7012, (1998) . DOI: 10.1021/jp981146b

77. J. E. Fowler, J. M. Ugalde, “Al12 and the Al@Al12 clusters“, Physical Review A, vol.58, iss.1, p.383-388, (1998) . DOI: 10.1103/PhysRevA.58.383

76. J. M. Mercero, J. E. Fowler, C. Sarasola, J. M. Ugalde, “Bound excited states of H^{-} and He^{-} in the statically screened Coulomb potential“, Physical Review A, vol.57, iss.4, p.2550-2555, (1998) . DOI: 10.1103/PhysRevA.57.2550

75. C. Sarasola, J. M. Elorza, J. M. Ugalde, “On the oxidation state of the guest atom in endohedral metallofullerene complexes“, Chemical Physics Letters, vol.285, iss.3-4, p.226-229, (1998) . DOI: 10.1016/S0009-2614(98)00038-4

74. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+(4F,2F). Reaction of Ti+ with OH2 (vol 102A, p. 293, 1998)”, The Journal of Physical Chemistry A, vol.102, iss.12, p.2252-2252, (1998) . DOI: 10.1021/jp980734m

73. A. García, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Molecular and Electronic Structures of (TiXH6)0/-, X = B, Al, Ga, Compounds“, The Journal of Physical Chemistry A, vol.102, iss.11, p.2055-2064, (1998) . DOI: 10.1021/jp973365n

72. S. K. Worsnop, R. J. Boyd, C. Sarasola, J. M. Ugalde, “A spin-density polarization index“, The Journal of Chemical Physics, vol.108, iss.7, p.2824-2830, (1998) . DOI: 10.1063/1.475673

71. C. Sarasola, J. M. Elorza, J.M. Ugalde, “Closed‐form analytical solutions for the calculation of the moments of the molecular electron density“, Journal of Mathematical Chemistry, vol.23, iss.3/4, p.405-414, (1998) . DOI: 10.1023/A:1019145913874

70. A. Irigoras, J. E. Fowler, J. M. Ugalde, “On the Reactivity of Ti+(4F,2F). Reaction of Ti+ with OH2“, The Journal of Physical Chemistry A, vol.102, iss.1, p.293-300, (1998) . DOI: 10.1021/jp973143p

69. K. Eder, D. Semrad, P. Bauer, R. Golser, P. Maier-Komor, F. Aumayr, M. Pealba, A. Arnau, J. M. Ugalde, P. M. Echenique, “Absence of a “Threshold Effect” in the Energy Loss of Slow Protons Traversing Large-Band-Gap Insulators“, Physical Review Letters, vol.79, iss.21, p.4112-4115, (1997) . DOI: 10.1103/PhysRevLett.79.4112

68. A. García, J. M. Mercero, J. M. Ugalde, “Molecular and Electronic Structures of TiXH6+ (X = B, Al, Ga) Compounds“, The Journal of Physical Chemistry A, vol.101, iss.33, p.5953-5957, (1997) . DOI: 10.1021/jp9712720

67. J. M. Ugalde, C. Sarasola, X. Lopez, “Atomic and molecular bound ground states of the Yukawa potential“, Physical Review A, vol.56, iss.2, p.1642-1645, (1997) . DOI: 10.1103/PhysRevA.56.1642

66. J. M. Mercero, X. Lopez, J. E. Fowler, J. M. Ugalde, ““, The Journal of Physical Chemistry A, vol.101, iss.30, p.5574-5579, (1997) . DOI: 10.1021/jp970585s

65. E. M. Cruz, J. E. Fowler, X. Lopez, J. M. Ugalde, “Reaction of P+ (3P) with Methylamine:  A Detailed Study of the Potential Energy Surface and Reaction Mechanisms“, The Journal of Physical Chemistry A, vol.101, iss.26, p.4807-4813, (1997) . DOI: 10.1021/jp970396%2B

64. A. García, Elso M. Cruz, C. Sarasola, J. M. Ugalde, “Properties of some weakly bound complexes obtained with various density functionals“, Journal of Molecular Structure: THEOCHEM, vol.397, iss.1-3, p.191-197, (1997) . DOI: 10.1016/S0166-1280(96)04948-2

63. A García, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride“, The Journal of Physical Chemistry A, vol.101, iss.16, p.3021-3024, (1997) . DOI: 10.1021/jp9628646

62. J. M. Ugalde, C. Sarasola, “Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions“, International Journal of Quantum Chemistry, vol.62, iss.3, p.273-278, (1997) . DOI: 10.1002/(SICI)1097-461X(1997)62:33.0.CO;2-T

61. E. M. Cruz, X. Lopez, M. Ayerbe, J. M. Ugalde, “G2 Study of the Triplet and Singlet [H3, P2]+ Potential Energy Surfaces. Mechanisms for the Reaction of P+(1D,3P) with PH3“, The Journal of Physical Chemistry A, vol.101, iss.11, p.2166-2172, (1997) . DOI: 10.1021/jp962357o

60. X. Lopez, C. Sarasola, J. M. Ugalde, “Transition Energies and Emission Oscillator Strengths of Helium in Model Plasma Environments“, The Journal of Physical Chemistry A, vol.101, iss.10, p.1804-1807, (1997) . DOI: 10.1021/jp9623103

59. E. M. Cruz, X. Lopez, M. Sarobe, F. P. Cossío, J. M. Ugalde, “G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane“, Journal of Computational Chemistry, vol.18, iss.1, p.9-19, (1997) . DOI: 10.1002/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U

58. J. M. Elorza, J. M. Ugalde, “Theoretical study of the PSi2 radical”, Canadian Journal of Chemistry, vol.74, iss.12, p.2476-2480, (1996) . DOI: 10.1139/v96-277

57. A. Irigoras, J. M. Ugalde, X. Lopez, C. Sarasola, “On the dissociation energy of Ti(OH(OH2)+. An MCSCF, CCSD(T), and DFT study“, Canadian Journal of Chemistry, vol.74, iss.10, p.1824-1829, (1996) . DOI: 10.1139/v96-203

56. J. Ugalde, C. Sarasola, “Bound electronic states in a statically screened electric-dipole potential“, Physical Review A, vol.54, iss.4, p.2868-2873, (1996) . DOI: 10.1103/PhysRevA.54.2868

55. A. García, J. M. Ugalde, “On the Molecular and Electronic Structures of the H3TiTiH3 Species“, The Journal of Physical Chemistry, vol.100, iss.30, p.12277-12279, (1996) . DOI: 10.1021/jp953779l

54. G. Roa, J. M. Ugalde, F. P. Cossío, “Ab Initio Studies on the Structure of Silyl Isocyanate in the Gas Phase, in Solution, and in the Crystalline State“, The Journal of Physical Chemistry, vol.100, iss.23, p.9619-9623, (1996) . DOI: 10.1021/jp9530764

53. X. Lopez, J. M. Ugalde, C. Sarasola, F. P. Cossio, “On the accuracy of density functional theory for ionmolecule clusters. A case study of PLn+ clusters of the first and second row hydrides“, Canadian Journal of Chemistry, vol.74, iss.6, p.1032-1048, (1996) . DOI: 10.1139/v96-116

52. A. Irigoras, F. P. Cossío, C. Sarasola, J. M. Ugalde, “Ab Initio Characterization of Gaseous (HnP< >C)+ Species”, The Journal of Physical Chemistry, vol.100, iss.21, p.8758-8762, (1996) . DOI: 10.1021/jp953533g

51. B. Lecea, I. Arrastia, A. Arrieta, G. Roa, X. Lopez, M. I. Arriortua, J. M. Ugalde, F. P. Cossío, “Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and ,-Unsaturated Imines. A Theoretical and Experimental Study“, The Journal of Organic Chemistry, vol.61, iss.9, p.3070-3079, (1996) . DOI: 10.1021/jo951867w

50. A. García, E. M. Cruz, C. Sarasola, J. M. Ugalde, “Performance of Becke’s exchange functional fitted for Gaussian basis sets“, Journal of Molecular Structure: THEOCHEM, vol.363, iss.3, p.279-290, (1996) . DOI: 10.1016/0166-1280(95)04450-7

49. X. Lopez, J. M. Ugalde, F. P. Cossío, “Characterization of (P+Lx)Ly Ion Molecule Clusters of First-Row Hydrides”,  Journal of the American Chemical Society, vol.118, iss.11, p.2718-2725, (1996) . DOI: 10.1021/ja952257g

48. F. P. Cossío, G. Roa, B. Lecea, J. M. Ugalde, “Substituent and Solvent Effects in the [2 + 2] Cycloaddition Reaction between Olefins and Isocyanates“, Journal of the American Chemical Society, vol.117, iss.49, p.12306-12313, (1995) . DOI: 10.1021/ja00154a033

47. B. Lecea, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Cossío, “On the Stereochemical Outcome of the Catalyzed and Uncatalyzed Cycloaddition Reaction between Activated Ketenes and Aldehydes to form cis- and trans-2-Oxetanones. An ab Initio Study“, Journal of the American Chemical Society, vol.117, iss.49, p.12314-12321, (1995) . DOI: 10.1021/ja00154a034

46. E. M. Cruz, X. Lopez, J. M. Ugalde, F. P. Cossio, “G1 and G2 Study of the Triplet [H4, C, O, P]+ Potential Energy Surface. Mechanisms for the Reaction of P+ (3P) with Methanol“, The Journal of Physical Chemistry, vol.99, iss.32, p.12170-12178, (1995) . DOI: 10.1021/j100032a019

45. X. Lopez, M. Ayerbe, J. M. Ugalde, F. P. Cossío, “Mechanisms for the Reaction of Triplet P+ with XH (X = Cl, F). Formation of the P-X Bond“, The Journal of Physical Chemistry, vol.99, iss.18, p.6812-6818, (1995) . DOI: 10.1021/j100018a010

44. A. Largo, C. Barrientos, X. Lopez, F. P. Cossío, J. M. Ugalde, “Theoretical Studies of Possible Processes for the Interstellar Production of Phosphorus Compounds. The Reaction of P+ with Acetylene“, The Journal of Physical Chemistry, vol.99, iss.17, p.6432-6440, (1995) . DOI: 10.1021/j100017a023

43. X. Lopez, A. Irigoras, J. M. Ugalde, F. P. Cossío, “Characterization of the P+Ln Ion Molecule Clusters of the First- and Second-Row Hydrides“, Journal of the American Chemical Society, vol.116, iss.23, p.10670-10678, (1994) . DOI: 10.1021/ja00102a036

42. B. Lecea, A. Arrieta, G. Roa, J. M. Ugalde, F. P. Cossío, “Catalytic and Solvent Effects on the Cycloaddition Reaction between Ketenes and Carbonyl Compounds To Form 2-Oxetanones“, Journal of the American Chemical Society, vol.116, iss.21, p.9613-9619, (1994) . DOI: 10.1021/ja00100a028

41. I. Arrastia, A. Arrieta, J. M. Ugalde, F. P. Cosso, B. Lecea, “Theoretical and experimental studies on the periselectivity of the cycloaddition reaction between activated ketenes and conjugated imines“, Tetrahedron Letters, vol.35, iss.42, p.7825-7828, (1994) . DOI: 10.1016/0040-4039(94)80128-2

40. A. Arrieta, J. M. Ugalde, F. P. Cossío, B. Lecea, “Role of the isomerization pathways in the Staudinger reaction. A theoretical study on the interaction between activated ketenes and imidates“, Tetrahedron Letters, vol.35, iss.25, p.4465-4468, (1994) . DOI: 10.1016/S0040-4039(00)73385-5

39. A. Largo, C. Barrientos, X. Lopez, J. M. Ugalde, “Theoretical Study of the C2P Radical and (C2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.15, p.3985-3988, (1994) . DOI: 10.1021/j100066a013

38. J. M. Ugalde, C. Sarasola, “Upper bounds to the electron-electron coalescence density in terms of the one-electron density function“, Physical Review A, vol.49, iss.4, p.3081-3082, (1994) . DOI: 10.1103/PhysRevA.49.3081

37. X. Lopez, J. M. Ugalde, F. P. Cossio, A. Largo, C. Barrientos, “Topological Analysis of the Charge Density for Phosphorus Ion Molecule Complexes Bound to Water and Ammonia Molecules“, The Journal of Physical Chemistry, vol.98, iss.12, p.3148-3153, (1994) . DOI: 10.1021/j100063a017

36. F. P. Cossío, A. Arrieta, B. Lecea, J. M. Ugalde, “Chiral Control in the Staudinger Reaction between Ketenes and Imines. A Theoretical SCF-MO Study on Asymmetric Torquoselectivity“, Journal of the American Chemical Society, vol.116, iss.5, p.2085-2093, (1994) . DOI: 10.1021/ja00084a054

35. X. Lopez, F. P. Cossío, J. M. Ugalde, C. Barrientos, A. Largo, “Ab Initio Characterization of Gaseous (CO2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.9, p.2294-2297, (1994) . DOI: 10.1021/j100060a014

34. J. M. Ugalde, C. Sarasola, M. Aguado, “Exchange energy from Gaussian-type basis sets“, Journal of Physics B: Atomic, Molecular and Optical Physics,  the Chemical Society, Chemical Communications, vol.27, iss.3, p.423-427, (1994) . DOI: 10.1088/0953-4075/27/3/009

33. F. P. Cossío, B. Lecea, X. Lopez, G. Roa, A. Arrieta, J. M. Ugalde, “An ab initio study on the mechanism of the alkene?isocyanate cycloaddition reaction to form ?-lactams“, Journal of the Chemical Society, Chemical Communications, vol. 1993, iss.18, p.1450-1452, (1993) . DOI: 10.1039/C39930001450

32. J. Maiz, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, “Transition structures for the reformatsky reaction. A theoretical (MNDO-PM3) study.“, Tetrahedron Letters, vol.34, iss.38, p.6111-6114, (1993) . DOI: 10.1016/S0040-4039(00)61743-4

31. X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, A. Largo, C. Barrientos, “Ab-initio study of phosphorus ion complexes of ammonia and water“, The Journal of Physical Chemistry, vol.97, iss.37, p.9337-9340, (1993) . DOI: 10.1021/j100139a014

30. C. Sarasola, X. Lopez, C. Barrientos, A. Largo, J. M. Ugalde, A. Arrieta, “Ab initio characterization of novel gaseous phosphorus oxide ((PO)2+) species“, The Journal of Physical Chemistry, vol.97, iss.22, p.5860-5863, (1993) . DOI: 10.1021/j100124a013

29. X. Lopez, C. Sarasola, A. Largo, C. Barrientos, J. M. Ugalde, B. Lecea, “Ab initio characterization of gaseous phosphorus oxide (P2O2)“, The Journal of Physical Chemistry, vol.97, iss.16, p.4078-4079, (1993) . DOI: 10.1021/j100118a024

28. X. Lopez, J. M. Ugalde, C. Barrientos, A. Largo, P. Redondo, “Theoretical study of possible processes for the interstellar production of phosphorus compounds. Reaction of phosphorus(1+) with hydrogen sulfide“, The Journal of Physical Chemistry, vol.97, iss.8, p.1521-1525, (1993) . DOI: 10.1021/j100110a011

27. F. P. Cossio, J. M. Ugalde, X. Lopez, B. Lecea, C. Palomo, “A semiempirical theoretical study on the formation of .beta.-lactams from ketenes and imines“, Journal of the American Chemical Society, vol.115, iss.3, p.995-1004, (1993) . DOI: 10.1021/ja00056a026

26. J. M. Ugalde, “An ab initio SCF-MO study of the decomposition reaction of nitrosoethylene to formaldehyde and hydrogen cyanide“, Journal of Molecular Structure: THEOCHEM, vol.258, iss.1-2, p.167-174, (1992) . DOI: 10.1016/0166-1280(92)85038-M

25. C. Sarasola, L. Dominguez, M. Aguado, J. M. Ugalde, “The Laplacian of the intracule and extracule densities and their relationship to the shell structure of atoms“, The Journal of Chemical Physics, vol.96, iss.9, p.6778-6783, (1992) . DOI: 10.1063/1.462566

24. L Dominguez, M Aguado, C Sarasola, J M Ugalde, “Analysis of the electron pair density for the ground state of carbon dioxide“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.25, iss.6, p.1137-1145, (1992) . DOI: 10.1088/0953-4075/25/6/005

23. M. Aguado, C. Sarasola, L. Dominguez, J.M. Ugalde, “Moments of the electron-pair distribution function for first row diatomic molecules“, Journal of Molecular Structure: THEOCHEM, vol.253, p.311-318, (1992) . DOI: 10.1016/0166-1280(92)87116-H

22. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for interstellar production of phosphorus compounds: reaction of phosphorus(1+) with methane“, The Journal of Physical Chemistry, vol.95, iss.17, p.6553-6557, (1991) . DOI: 10.1021/j100170a034

21. A. Largo, P. Redondo, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with water“, The Journal of Physical Chemistry, vol.95, iss.14, p.5443-5445, (1991) . DOI: 10.1021/j100167a019

20. P. Redondo, A. Largo, C. Barrientos, J. M. Ugalde, “A theoretical study of the structures and stabilities of (H2PO)+ species and the proton affinities of HPO and POH“, The Journal of Physical Chemistry, vol.95, iss.11, p.4318-4323, (1991) . DOI: 10.1021/j100164a027

19. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with ammonia”, The Journal of Physical Chemistry, vol.95, iss.1, p.170-175, (1991) . DOI: 10.1021/j100154a034

18. J. M. Ugalde, C. Sarasola, L. Domínguez, R. J. Boyd, “The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions“, Journal of Mathematical Chemistry, vol.6, iss.1, p.51-61, (1991) . DOI: 10.1007/BF01192573

17. C. Sarasola, F. P. Cosso, J. M. Ugalde, “Conformations and charge distributions in fluoronitrosoethylenes and nitrosoethylene“, Canadian Journal of Chemistry, vol.68, iss.5, p.762-769, (1990) . DOI: 10.1139/v90-120

16. C. Sarasola, J. M. Ugalde, R. J. Boyd, “The evaluation of extracule and intracule densities in the first-row hydrides, LiH, BeH, BH, CH, NH, OH and FH, from self-consistent field molecular orbital wavefunctions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.23, iss.7, p.1095-1105, (1990) . DOI: 10.1088/0953-4075/23/7/007

15. C. Sarasola, S. C. Choi, J. M. Ugalde, R. J. Boyd, “Topological evidence for an N-N bond in cis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene“, Journal of Physical Organic Chemistry, vol.3, iss.3, p.143-146, (1990) . DOI: 10.1002/poc.610030303

14. J. L. Mincholé, J. M. Ugalde, P. M. Echenique, “Dynamic screening of swift hydrogenlike ions moving in condensed matter“, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol.48, iss.1-4, p.21-24, (1990) . DOI: 10.1016/0168-583X(90)90064-2

13. E. Sedano, C. Sarasola, J. M. Ugalde, “Conformations and charges distributions in 1,2-dinitrosoethylene and furoxan: 2.-ab initio electrostatic potentials and relative bond strengths“, Tetrahedron, vol.45, iss.20, p.6537-6544, (1989) . DOI: 10.1016/S0040-4020(01)89530-2

12. E. Sedano, C. Sarasola, J. M. Ugalde, I. X. Irazabalbeitia, A. Gonzalez Guerrero, “Conformations and charge distributions in 1,2-dinitrosoethylene and furoxan. 1. An ab initio molecular orbital study“, The Journal of Physical Chemistry, vol.92, iss.18, p.5094-5096, (1988) . DOI: 10.1021/j100329a009

11. R. J. Boyd, C. Sarasola, J. M. Ugalde, “Intracule densities and electron correlation in the hydrogen molecule“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.2555-2561, (1988) . DOI: 10.1088/0953-4075/21/14/008

10. J. M. Ugalde, C. Sarasola, P. M. Echenique, “Dynamic screening of He-like ions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.L415-L417, (1988) . DOI: 10.1088/0953-4075/21/14/005

9. J. M. Ugalde, C. Sarasola, P. Echenique, R. Ritchie, “Vicinage effect in inner-shell ionization“, Physical Review B, vol.38, iss.1, p.735-736, (1988) . DOI: 10.1103/PhysRevB.38.735

8.. E. Sedano, J. M. Ugalde, F. P. Cosso, C. Palomo, “Mo studies on beta-lactams.- I. On the structure and reactivity of azetidin-2-one with split-valence basis sets.“, Journal of Molecular Structure: THEOCHEM, vol.166, iss.[], p.481-486, (1988) . DOI: 10.1016/0166-1280(88)80481-0

7. J. M. Ugalde, R. J. Boyd, J. S. Perkyns, “Angular aspects of electron correlation and the Coulomb hole. 2. The 2 1S and the 2 3S excited-states of helium“, Journal of Chemical Physics, vol.87, iss.2, p.1216-1219, (1987) . DOI: 10.1063/1.453302

6. J. M. Ugalde, “Exchange-correlation effects in momentum space for atoms: an analysis of the isoelectronic series of Li 2S and Be 1S”, Journal of Physics B: Atomic and Molecular Physics, vol.20, iss.10, p.2153-2163, (1987) . DOI: 10.1088/0022-3700/20/10/009

5. J. M. Ugalde, R. J. Boyd, “On the relationship between the electron-pair distribution function and the correlation energy of an atom“, International Journal of Quantum Chemistry, vol.29, iss.1, p.1-9, (1986) . DOI: 10.1002/qua.560290102

4. J. M. Ugalde, R. J. Boyd, “The effect of electron correlation on one-electron properties in the 2 3S and 2 1S excited states of the helium atom“, Chemical Physics Letters, vol.114, iss.2, p.197-200, (1985) . DOI: 10.1016/0009-2614(85)85086-7

3. J. M. Ugalde, R. J. Boyd, “Angular aspects of exchange correlation and the Fermi hole“, International Journal of Quantum Chemistry, vol.27, iss.4, p.439-449, (1985) . DOI: 10.1002/qua.560270408

2. J. M. Ugalde, “An analysis of the exchange correlation effects in the isoelectronic series of the 2S ground state of lithium in terms of the interelectronic distance“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.4019-4029, (1985) . DOI: 10.1088/0022-3700/18/20/006

1. J. M. Ugalde, R. J. Boyd, “The radius of the Fermi hole in atoms“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.L701-L705, (1985) . DOI: 10.1088/0022-3700/18/20/001

Done

University Full Professor (more…)

Associate Professor of Physical Chemistry

(more…)

Ikerbasque Research Professor (more…)

Ikerbasque Research Professor (more…)

Ikerbasque Research Professor (more…)

IZO-SGI (SGIker) Research Assistant (more…)

Ramon y Cajal Fellow
(more…)

Ikerbasque Research Fellow (more…)

Ikerbasque Research Fellow
(more…)

Postdoctoral Fellow (more…)

Postdoctoral Fellow (more…)

Postdoctoral Fellow

(more…)

Postdoctoral Fellow (more…)

Postdoctoral Fellow (more…)