226. Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde, “The extended Koopmans theorem: Vertical ionization potentials from natural orbital functional theory“, The Journal of Chemical Physics, vol.136, iss.17, p.174116-[], (2012) . DOI: 10.1063/1.4709769

225. Jon Iaki Mujika, Jesus M Ugalde, Xabier Lopez, “Aluminum Speciation in Biological Environments. The Deprotonation of Free and Aluminum Bound Citrate in Aqueous Solution“, Physical Chemistry Chemical Physics, vol.[], iss.[], p.[]-[], (2012) . DOI: 10.1039/C2CP40671C

224. K.R. Geethalakshmi, Fernando Ruiperez, Stefan Knecht, Jesus M Ugalde, Michael Morse, Ivan Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools“, Physical Chemistry Chemical Physics, vol.[], iss.[], p.[]-[], (2012) . DOI: 10.1039/C2CP40898H

223. Thomas Heine, Gabriel Merino, “What Is the Maximum Coordination Number in a Planar Structure?“, Angewandte Chemie International Edition, vol.[], iss.[], p.n/a-n/a, (2012) . DOI: 10.1002/anie.201201166

222. Edison Osorio, Valeria Villalobos, Juan C. Santos, Kelling J. Donald, Gabriel Merino, William Tiznado, “Structure and stability of the Si4Lin (n=17) binary clusters“, Chemical Physics Letters, vol.522, iss.[], p.67-71, (2012) . DOI: 10.1016/j.cplett.2011.11.078

221. Rafael Islas, Thomas Heine, Gabriel Merino, “The Induced Magnetic Field“, Accounts of Chemical Research, vol.45, iss.2, p.215-228, (2012) . DOI: 10.1021/ar200117a

220. Sawomir J. Grabowski, “QTAIM Characteristics of Halogen Bond and Related Interactions“, The Journal of Physical Chemistry A, vol.116, iss.7, p.1838-1845, (2012) . DOI: 10.1021/jp2109303

219. E. V. Ludena, L. Echevarria, X. Lopez, J. M. Ugalde, “Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure“, The Journal of Chemical Physics, vol.136, iss.8, p.084103-[], (2012) . DOI: 10.1063/1.3682244

218. M. Piris, “A natural orbital functional based on an explicit approach of the two-electron cumulant“, International Journal of Quantum Chemistry, vol.[], iss.[], p.n/a-n/a, (2012) . DOI: 10.1002/qua.24020

217. Jon M. Matxain, Mario Piris, Jose M. Mercero, Xabier Lopez, Jesus M. Ugalde, “sp3 Hybrid orbitals and ionization energies of methane from PNOF5“, Chemical Physics Letters, vol.531, iss.[], p.272-274, (2012) . DOI: 10.1016/j.cplett.2012.02.041

216. O. Lakuntza, J. M. Matxain, F. Ruiprez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz, “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+“, Physical Chemistry Chemical Physics, vol.[], iss.[], p.[]-[], (2012) . DOI: 10.1039/C2CP23502A

215. Jon M. Azpiroz, Xabier Lopez, Jesus M. Ugalde, Ivan Infante, “Modeling Surface Passivation of ZnS Quantum Dots“, The Journal of Physical Chemistry C, vol.[], iss.[], p.120124072629006-[], (2012) . DOI: 10.1021/jp209863p

214. Jon I. Mujika, Xabier Lopez, Adrian J. Mulholland, “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations“, Organic & Biomolecular Chemistry, vol.10, iss.6, p.1207-[], (2012) . DOI: 10.1039/C1OB06444D

213. Abril Carolina Castro, Martha Audiffred, Jose M. Mercero, Jesus M. Ugalde, Miguel A. Mndez-Rojas, Gabriel Merino, “Planar tetracoordinate carbon in CE42 (E=AlTl) clusters“, Chemical Physics Letters, vol.519-520, iss.[], p.29-33, (2012) . DOI: 10.1016/j.cplett.2011.11.030

212. Jon M. Azpiroz, Edoardo Mosconi, Filippo De Angelis, “Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties“, The Journal of Physical Chemistry C, vol.115, iss.51, p.25219-25226, (2011) . DOI: 10.1021/jp2083709

211. Sawomir J. Grabowski, “Halogen Bond and Its Counterparts: Bents Rule Explains the Formation of Nonbonding Interactions“, The Journal of Physical Chemistry A, vol.115, iss.44, p.12340-12347, (2011) . DOI: 10.1021/jp205019s

210. Gerardo Martinez-Guajardo, Zeferino Gmez-Saldoval, Daniel F. Jana, Patrizia Calaminici, Clemence Corminboeuf, Gabriel Merino, “Can an eight -electron bare ring be planar?“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20615-[], (2011) . DOI: 10.1039/c1cp22415h

209. Ferran Feixas, Jelle Vandenbussche, Patrick Bultinck, Eduard Matito, Miquel Sol, “Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20690-[], (2011) . DOI: 10.1039/C1CP22239B

208. Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Sol, “Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures“, The Journal of Physical Chemistry A, vol.115, iss.45, p.13104-13113, (2011) . DOI: 10.1021/jp205152n

207. J.I. Mujika, X. Lopez, E. Rezabal, R. Castillo, S. Marti, V. Moliner, J.M. Ugalde, “A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH“, Journal of Inorganic Biochemistry, vol.105, iss.11, p.1446-1456, (2011) . DOI: 10.1016/j.jinorgbio.2011.07.019

206. Franck Fuster, Sawomir J. Grabowski, “Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics“, The Journal of Physical Chemistry A, vol.115, iss.35, p.10078-10086, (2011) . DOI: 10.1021/jp2056859

205. Swati Panigrahi, Anuradha Bhattacharya, Debashree Bandyopadhyay, Sawomir J. Grabowski, Dhananjay Bhattacharyya, Sangam Banerjee, “Wetting Property of the Edges of Monoatomic Step on Graphite: Frictional-Force Microscopy and ab Initio Quantum Chemical Studies“, The Journal of Physical Chemistry C, vol.115, iss.30, p.14819-14826, (2011) . DOI: 10.1021/jp2027466

204. Sawomir J. Grabowski, “Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective“, The Journal of Physical Chemistry A, vol.115, iss.45, p.12789-12799, (2011) . DOI: 10.1021/jp203908n

203. J. M. Matxain, M. Piris, F. Ruiprez, X. Lopez, J. M. Ugalde, “Homolytic molecular dissociation in natural orbital functional theory“, Physical Chemistry Chemical Physics, vol.13, iss.45, p.20129-[], (2011) . DOI: 10.1039/C1CP21696A

202. Fernando Ruiperez, Jesus M. Ugalde, Ivan Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study“, Inorganic Chemistry, vol.[], iss.[], p.110906141247018-[], (2011) . DOI: 10.1021/ic200061h

201. Lester Andrews, Xuefeng Wang, Binyong Liang, Fernando Ruiprez, Ivan Infante, Adam D. Raw, James A. Ibers, “Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2“, European Journal of Inorganic Chemistry, vol.2011, iss.28, p.4457-4463, (2011) . DOI: 10.1002/ejic.201100561

200. Bess Vlaisavljevich, Pere Mir, Christopher J. Cramer, Laura Gagliardi, Ivan Infante, Stephen T. Liddle, “On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds“, Chemistry – A European Journal, vol.17, iss.30, p.8424-8433, (2011) . DOI: 10.1002/chem.201100774

199. M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, J. M. Ugalde, “A natural orbital functional for multiconfigurational states“, The Journal of Chemical Physics, vol.134, iss.16, p.164102-[], (2011) . DOI: 10.1063/1.3582792

198. Xabier Lopez, Mario Piris, Jon M. Matxain, Fernando Ruiprez, Jesus M. Ugalde, “Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study“, ChemPhysChem, vol.12, iss.9, p.1673-1676, (2011) . DOI: 10.1002/cphc.201100190

197. J. I. Mujika, F. Ruiperez, I. Infante, J. M. Ugalde, C. Exley, X. Lopez, “Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion“, The Journal of Physical Chemistry A, vol.115, iss.24, p.6717-6723, (2011) . DOI: 10.1021/jp203290b

196. Sawomir J. Grabowski, Pawe Lipkowski, “Characteristics of X-H Interactions: Ab Initio and QTAIM Studies“, The Journal of Physical Chemistry A, vol.115, iss.18, p.4765-4773, (2011) . DOI: 10.1021/jp2005327

195. Ibon Alkorta, Jose Elguero, Mohammad Solimannejad, Sawomir J. Grabowski, “Dihydrogen Bonding vs Metal Interaction in Complexes between H“, The Journal of Physical Chemistry A, vol.115, iss.2, p.201-210, (2011) . DOI: 10.1021/jp1100544

194. Sawomir Janusz Grabowski, “What Is the Covalency of Hydrogen Bonding?“, Chemical Reviews, vol.111, iss.4, p.2597-2625, (2011) . DOI: 10.1021/cr800346f

193. Fernando Ruiperez, Francesco Aquilante, Jesus M. Ugalde, Ivan Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021/ct200048z

192. Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Thermal Stability of Endohedral First-Row Transition-Metal TM@Zn“, The Journal of Physical Chemistry C, vol.115, iss.16, p.7829-7835, (2011) . DOI: 10.1021/jp108640w

191. Elixabete Rezabal, Jurgen Gauss, Jon M. Matxain, Robert Berger, Martin Diefenbach, Max C. Holthausen, “Quantum chemical assessment of the binding energy of CuO+“, The Journal of Chemical Physics, vol.134, iss.6, p.064304-[], (2011) . DOI: 10.1063/1.3537797

190. Xabier Lopez, Fernando Ruiprez, Mario Piris, Jon M. Matxain, Jesus M. Ugalde, “Diradicals and Diradicaloids in Natural Orbital Functional Theory“, ChemPhysChem, vol.12, iss.6, p.1061-1065, (2011) . DOI: 10.1002/cphc.201100136

189. Andreas Heidenreich, Joshua Jortner, “Kinetic energy distribution of multiply charged ions in Coulomb explosion of Xe clusters“, The Journal of Chemical Physics, vol.134, iss.7, p.074315-[], (2011) . DOI: 10.1063/1.3521476

188. Gerardo Martnez-Guajardo, Alina P. Sergeeva, Alexander I. Boldyrev, Thomas Heine, Jesus M. Ugalde, Gabriel Merino, “Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis“, Chemical Communications, vol.47, iss.22, p.6242-[], (2011) . DOI: 10.1039/C1CC10821B

187. E. V. Ludea, L. Echevarra, J. M. Ugalde, X. Lopez, A. Corella-Madueo, “Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects“, International Journal of Quantum Chemistry, vol.111, iss.7-8, p.1808-1818, (2011) . DOI: 10.1002/qua.22818

186. Boris B. Averkiev, Manjeera Mantina, Rosendo Valero, Ivan Infante, Attila Kovacs, Donald G. Truhlar, Laura Gagliardi, “How accurate are electronic structure methods for actinoid chemistry?“, Theoretical Chemistry Accounts, vol.129, iss.3-5, p.657-666, (2011) . DOI: 10.1007/s00214-011-0913-0

185. J. I. Mujika, J. M. Ugalde, X. Lopez, “Computational evaluation of pK a for oxygenated side chain containing amino acids interacting with Aluminum“, Theoretical Chemistry Accounts, vol.128, iss.4-6, p.477-484, (2010) . DOI: 10.1007/s00214-010-0807-6

184. Oier Lakuntza, Jon M. Matxain, Jesus 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

183. 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

182. Elena Formoso, Jon M. Matxain, Xabier Lopez, Darrin 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

181. VALENTIN V. KARASIEV, XABIER LOPEZ, JESUS M. UGALDE, EDUARDO V. LUDEA, “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.25n26, p.5139-[], (2010) . DOI: 10.1142/S0217979210057274

180. Sawomir J. Grabowski, Jesus M. Ugalde, “Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the XH Hydrogen Bond“, The Journal of Physical Chemistry A, vol.114, iss.26, p.7223-7229, (2010) . DOI: 10.1021/jp103047p

179. Sawomir J. Grabowski, Jesus 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

178. Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde, “Structure and Stability of the Endohedrally Doped (X@Cd“, The Journal of Physical Chemistry C, vol.114, iss.6, p.2476-2483, (2010) . DOI: 10.1021/jp909357c

177. 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

176. 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

175. 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

174. 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

173. Barbara Bankiewicz, Sawomir Wojtulewski, Sawomir 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

172. Magorzata Domagaa, Sawomir J. Grabowski, “Hydrocarbons as proton donors in CHN and CHS hydrogen bonds“, Chemical Physics, vol.367, iss.1, p.1-6, (2010) . DOI: 10.1016/j.chemphys.2009.10.018

171. Ivan Infante, Attila Kovacs, Giovanni La Macchia, Abdul Rehaman Moughal Shahi, John K. Gibson, Laura 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

170. Alina T. Dubis, Magorzata Domagaa, Sawomir J. Grabowski, “Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones“, New Journal of Chemistry, vol.34, iss.3, p.556-[], (2010) . DOI: 10.1039/B9NJ00507B

169. Slawomir J. Grabowski, Jesus M. Ugalde, “Ab initio calculations on C₆H₆…(HF)_n clusters-X-H…pi hydrogen bond“, Canadian Journal of Chemistry, vol.88, iss.8, p.769-778, (2010) . DOI: 10.1139/V10-031

168. Bess Vlaisavljevich, Laura Gagliardi, Xuefeng Wang, Binyong Liang, Lester Andrews, Ivan Infante, “U and P“, Inorganic Chemistry, vol.49, iss.20, p.9230-9235, (2010) . DOI: 10.1021/ic100407e

167. Ivan Infante, Lester Andrews, Xeufeng Wang, Laura 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

166. Jon I. Mujika, Xabier Lopez, Adrian 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

165. Gemma Gonzlez, Jesus M. Ugalde, Jos C. de la Cal, Jos 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

164. 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

163. Jose M. Mercero, Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde, “Sandwich Complexes of the Metalloaromatic “, Journal of the American Chemical Society, vol.131, iss.20, p.6949-6951, (2009) . DOI: 10.1021/ja8095043

162. Jason Pearson, Peter Gill, Jesus Ugalde, Russell Boyd, “Can correlation bring electrons closer together?“, Molecular Physics, vol.107, iss.8, p.1089-1093, (2009) . DOI: 10.1080/00268970902740563

161. William Tiznado, Nancy Perez-Peralta, Rafael Islas, Alejandro Toro-Labbe, Jesus 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

160. 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

159. 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

158. Jon M. Matxain, Elixabete Rezabal, Xabier Lopez, Jesus M. Ugalde, Laura 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

157. Mario Piris, Xabier Lopez, Jesus 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

156. 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

155. Mario Piris, Xabier Lopez, Jesus 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

154. JonM. Matxain, Elena Formoso, JoseM. Mercero, Mario Piris, Xabier Lopez, JesusM. 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

153. Nino Russo, Maria J. Ramos, Jesus M. Ugalde, Leif A. Eriksson, “Introduction“, International Journal of Quantum Chemistry, vol.108, iss.11, p.1873-1873, (2008) . DOI: 10.1002/qua.21776

152. E. Rezabal, T. Marino, J. M. Mercero, N. Russo, J. M. Ugalde, “Complexation of Al“, Inorganic Chemistry, vol.46, iss.16, p.6413-6419, (2007) . DOI: 10.1021/ic7004776

151. Elixabete Rezabal, Jose M. Mercero, Xabier Lopez, Jesus 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

150. 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

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

148. 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

147. Jon M. Matxain, Mario Piris, Elena Formoso, Jose M. Mercero, Xabier Lopez, Jesus 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

146. Jian Wang, Yu Wang, Shengliang Lv, Jesus 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

145. Elixabete Rezabal, Jose M. Mercero, Xabier Lopez, Jesus 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

144. 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

143. 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

142. Jian Wang, Lei Zhang, Yu Wang, Jesus M. Ugalde, “Electron correlation in the 3[sup 1][sub g][sup +] and 2[sup 1][sub u][sup +] excited state lithium molecule“, The Journal of Chemical Physics, vol.125, iss.23, p.234102-[], (2006) . DOI: 10.1063/1.2404665

141. Jian Wang, J. M Mercero, I Silanes, J. M Ugalde, “Counterintuitive effects of the electron correlation in the first-excited“, Europhysics Letters (EPL), vol.76, iss.5, p.808-814, (2006) . DOI: 10.1209/epl/i2006-10335-x

140. Sandro Chiodo, Ivan Rivalta, Maria del Carmen Michelini, Nino Russo, Emilia Sicilia, Jesus 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

139. X. Lopez, J. M. Ugalde, E. V. Ludea, “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. Xabier Lopez, Jesus Ugalde, Lorenzo Echevarra, Eduardo Ludea, “Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses“, Physical Review A, vol.74, iss.4, p.[]-[], (2006) . DOI: 10.1103/PhysRevA.74.042504

137. Elixabete Rezabal, Jose M. Mercero, Xabier Lopez, Jesus 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

136. Jose M. Mercero, Elena Formoso, Jon M. Matxain, Leif A. Eriksson, Jesus M. Ugalde, “Sandwich Complexes Based on the All-Metal Al42 Aromatic Ring“, Chemistry – A European Journal, vol.12, iss.17, p.4495-4502, (2006) . DOI: 10.1002/chem.200600106

135. Iaki Silanes, Jose M. Mercero, Jesus 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

134. Jon M Matxain, Leif A Eriksson, Jose M Mercero, Jesus M Ugalde, Eleonora Spano, Said Hamad, C Richard A Catlow, “Electronic excitation energies of Zn“, Nanotechnology, vol.17, iss.16, p.4100-4105, (2006) . DOI: 10.1088/0957-4484/17/16/018

133. Elmer G. Valderrama, Jesus 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. Said Hamad, C. Richard A. Catlow, Eleonora Span, Jon M. Matxain, Jesus 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“, ChemInform, vol.36, iss.26, p.[]-[], (2005) . DOI: 10.1002/chin.200526176

130. Alireza Haghiri Ilkhechi, Jose M. Mercero, Iaki Silanes, Michael Bolte, Matthias Scheibitz, Hans-Wolfram Lerner, Jesus M. Ugalde, Matthias Wagner, “A Joint Experimental and Theoretical Study of Cation Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li“, Journal of the American Chemical Society, vol.127, iss.30, p.10656-10666, (2005) . DOI: 10.1021/ja051544%2B

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

128. X LOPEZ, J UGALDE, E LUDENA, “Extracular densities of the non-BornOppenheimer Hookean H molecule“, Chemical Physics Letters, vol.412, iss.4-6, p.381-385, (2005) . DOI: 10.1016/j.cplett.2005.07.015

127. Eduardo V. Ludena, Xabier Lopez, Jesus M. Ugalde, “Non-BornOppenheimer treatment of the H[sub 2] Hookean molecule“, The Journal of Chemical Physics, vol.123, iss.2, p.024102-[], (2005) . DOI: 10.1063/1.1940611

126. Jose M. Mercero, Jon M. Matxain, Elixabete Rezabal, Xabier Lopez, Jesus 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

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

124. Eduardo V. Ludena, Jesus M. Ugalde, Xabier Lopez, Jaime Fernandez-Rico, Guillermo Ramrez, “A reinterpretation of the nature of the Fermi hole“, The Journal of Chemical Physics, vol.120, iss.2, p.540-[], (2004) . DOI: 10.1063/1.1630024

123. Jon M. Matxain, Jose M. Mercero, Arantxa Irigoras, Jesus M. Ugalde, “Discordant results on the FeO + + H 2 reaction reconciled by quantum Monte Carlo theory“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080/00268970412331292768

122. Sandro Chiodo, Olga Kondakova, Maria del Carmen Michelini, Nino Russo, Emilia Sicilia, Arantxa Irigoras, Jesus 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

121. Jesus M. Ugalde, Leif A. Eriksson, “Introduction“, International Journal of Quantum Chemistry, vol.98, iss.4, p.343-343, (2004) . DOI: 10.1002/qua.20067

120. Jose M. Mercero, Jon M. Matxain, Jesus 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

119. Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde, “Clusters of II?VI Materials: CdiXi, X: S, Se, Te, i ? 16.“, ChemInform, vol.36, iss.11, p.[]-[], (2005) . DOI: 10.1002/chin.200511001

118. Jesus M. Ugalde, Barry Dunietz, Andreas Dreuw, Martin Head-Gordon, Russell 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

117. R Pis Diez, “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

116. Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde, “Electronic Excitation Energies of Zn“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021/ja0264504

115. Arantxa Irigoras, Maria del Carmen Michelini, Emilia Sicilia, Nino Russo, Jose M. Mercero, Jesus 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

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

113. INAKI SILANES, HUUB VAN DAM, JESUS UGALDE, “Minimal dipole charge for a dipole-bound dianion“, Molecular Physics, vol.101, iss.16, p.2529-2532, (2003) . DOI: 10.1080/0026897031000137715

112. Jose M. Mercero, Jon I. Mujika, Jon M. Matxain, Xabier Lopez, Jesus 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

111. Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde, “Clusters of Group IIVI Materials: Cd“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021/jp035226d

110. Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde, “PrefaceProceedings of the international conference on ?Electronic Structure: Predictions and Applications?“, International Journal of Quantum Chemistry, vol.86, iss.1, p.1-1, (2002) . DOI: 10.1002/qua.10072

109. M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, Jose M. Mercero, Jesus 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

108. Jesus 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

107. Iaki Silanes, Jose Mercero, Jesus Ugalde, “Atomic charge states in a weakly coupled plasma environment“, Physical Review E, vol.66, iss.2, p.[]-[], (2002) . DOI: 10.1103/PhysRevE.66.026408

106. Jose M. Mercero, Jon M. Matxain, Xabier Lopez, Joseph E. Fowler, Jesus 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

105. 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

104. Arantxa Irigoras, Jose M. Mercero, Iaki Silanes, Jesus 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

103. C Sarasola, “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

102. E Valderrama, J M Mercero, J M Ugalde, “On the critical stability of dipole bound dianions“, 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

101. Jon Matxain, Jose Mercero, Joseph Fowler, Jesus Ugalde, “Small clusters of group-(IIVI) materials: Zn_{i}X_{i}, X=Se,Te, i=19“, Physical Review A, vol.64, iss.5, p.[]-[], (2001) . DOI: 10.1103/PhysRevA.64.053201

100. Elmer Valderrama, Xavier Fradera, Jesus 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.[]-[], (2001) . DOI: 10.1103/PhysRevA.64.044501

99. Jon Matxain, Arantxa Irigoras, Joseph Fowler, Jesus Ugalde, “Electronic excitation energies of small Zn_{i}S_{i} clusters“, Physical Review A, vol.63, iss.1, p.[]-[], (2000) . DOI: 10.1103/PhysRevA.63.013202

98. Jose M. Mercero, Arantxa Irigoras, Xabier Lopez, Joseph E. Fowler, Jesus 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

97. Elmer Valderrama, Xavier Fradera, Jesus M. Ugalde, “Electronelectron counterbalance density for molecules: Exchange and correlation effects“, The Journal of Chemical Physics, vol.115, iss.5, p.1987-[], (2001) . DOI: 10.1063/1.1384417

96. Arantxa Irigoras, Oihana Elizalde, Iaki Silanes, Joseph E. Fowler, Jesus M. Ugalde, “Reactivity of Co“, Journal of the American Chemical Society, vol.122, iss.1, p.114-122, (2000) . DOI: 10.1021/ja991657r

95. Joseph E. Fowler, Jesus M. Ugalde, “ChemInform Abstract: The Curiously Stable B13+ Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.“, ChemInform, vol.31, iss.18, p.no-no, (2010) . DOI: 10.1002/chin.200018001

94. S. Kent Worsnop, Russell J. Boyd, Jose M. Elorza, Cecilia Sarasola, Jesus 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-[], (2000) . DOI: 10.1063/1.480666

93. Jose M. Mercero, Paul Barrett, Cheuk W. Lam, Joseph E. Fowler, Jesus M. Ugalde, Lee G. Pedersen, “Quantum mechanical calculations on phosphate hydrolysis reactions“, Journal of Computational Chemistry, vol.21, iss.1, p.43-51, (2000) . DOI: 10.1016/S0166-1280(00)00475-9

91. Arantxa Irigoras, Joseph E. Fowler, Jesus 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

90. Jon Matxain, Joseph Fowler, Jesus Ugalde, “Small clusters of II-VI materials: Zn_{i}O_{i}, i=19“, Physical Review A, vol.62, iss.5, p.[]-[], (2000) . DOI: 10.1103/PhysRevA.62.053201

89. 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.[]-[], (2000) . DOI: 10.1103/PhysRevA.62.034502

88. Jose M. Mercero, Joseph E. Fowler, Jesus 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

87. Jon Matxain, Joseph Fowler, Jesus Ugalde, “Small clusters of II-VI materials:Zn_{i}S_{i}, i=19“, Physical Review A, vol.61, iss.5, p.[]-[], (2000) . DOI: 10.1103/PhysRevA.61.053201

86. 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, iss.[], p.207-214, (2000) . DOI: 10.1016/S0166-1280(99)00431-5

85. A Garcia, 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

84. X Fradera, “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

83. Jose Mercero, Jose Elorza, Jesus Ugalde, Russell 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

82. Arantxa Irigoras, Joseph E. Fowler, Jesus M. Ugalde, “Reactivity of Sc“, Journal of the American Chemical Society, vol.121, iss.3, p.574-580, (1999) . DOI: 10.1021/ja9805829

81. Cecilia Sarasola, Joseph E. Fowler, Jesus M. Ugalde, “Critical conditions for stable dipole-bound dianions“, The Journal of Chemical Physics, vol.110, iss.24, p.11717-[], (1999) . DOI: 10.1063/1.479117

80. Joseph Fowler, Amrica Garca, Jesus 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

79. Arantxa Irigoras, Joseph E. Fowler, Jesus M. Ugalde, “Reactivity of Cr“, Journal of the American Chemical Society, vol.121, iss.37, p.8549-8558, (1999) . DOI: 10.1021/ja984469u

78. Jos Mercero, Joseph Fowler, Cecilia Sarasola, Jesus 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

77. 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

76. Amrica Garca, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde, “Molecular and Electronic Structures of (TiXH“, The Journal of Physical Chemistry A, vol.102, iss.11, p.2055-2064, (1998) . DOI: 10.1021/jp973365n

75. Arantxa Irigoras, Joseph E. Fowler, Jesus M. Ugalde, “On the Reactivity of Ti“, The Journal of Physical Chemistry A, vol.102, iss.1, p.293-300, (1998) . DOI: 10.1021/jp973143p

74. Joseph Fowler, Jesus Ugalde, “Al_{12} and the Al@Al_{12} clusters“, Physical Review A, vol.58, iss.1, p.383-388, (1998) . DOI: 10.1103/PhysRevA.58.383

73. Jose M. Mercero, Joseph E. Fowler, Jesus 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

72. Jose Mercero, Joseph Fowler, Cecilia Sarasola, Jesus 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

71. America Garcia, Jose M. Elorza, Jesus M. Ugalde, “Density Functional Studies of the“, The Journal of Physical Chemistry A, vol.102, iss.45, p.8974-8978, (1998) . DOI: 10.1021/jp981988a

70. C. Sarasola, J.M. Elorza, J.M. Ugalde, “Density Functional Studies of the“, Journal of Mathematical Chemistry, vol.23, iss.3/4, p.405-414, (1998) . DOI: 10.1023/A:1019145913874

69. S. Kent Worsnop, Russell J. Boyd, Cecilia Sarasola, Jesus M. Ugalde, “A spin-density polarization index“, The Journal of Chemical Physics, vol.108, iss.7, p.2824-[], (1998) . DOI: 10.1063/1.475673

68. J. 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

67. K. Eder, D. Semrad, P. Bauer, R. Golser, P. Maier-Komor, F. Aumayr, M. Pealba, A. Arnau, J. Ugalde, P. 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

66. Amrica Garca, Jesus M. Ugalde, “Molecular and Electronic Structures of TiXH“, The Journal of Physical Chemistry A, vol.101, iss.33, p.5953-5957, (1997) . DOI: 10.1021/jp9712720

65. Jose M. Mercero, Xabier Lopez, Joseph E. Fowler, Jesus M. Ugalde, ““, The Journal of Physical Chemistry A, vol.101, iss.30, p.5574-5579, (1997) . DOI: 10.1021/jp970585s

64. Elso M. Cruz, Xabier Lopez, Mirari Ayerbe, Jesus M. Ugalde, “G2 Study of the Triplet and Singlet [H", The Journal of Physical Chemistry A, vol.101, iss.11, p.2166-2172, (1997) . DOI: 10.1021/jp962357o

63. A Garca, "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

62. Elso M. Cruz, Xabier Lopez, Mirari Ayerbe, Jesus M. Ugalde, "G2 Study of the Triplet and Singlet [H", The Journal of Physical Chemistry A, vol.101, iss.11, p.2166-2172, (1997) . DOI: 10.1021/jp962357o

61. 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

60. 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)62:3<273::AID-QUA5>3.0.CO;2-T

59. Elso M. Cruz, Joseph E. Fowler, X. Lopez, Jesus M. Ugalde, "Reaction of P", The Journal of Physical Chemistry A, vol.101, iss.26, p.4807-4813, (1997) . DOI: 10.1021/jp970396%2B

58. A Garcia, 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

57. A. Irigoras, F. P. Cossio, C. Sarasola, J. M. Ugalde, "Ab Initio Characterization of Gaseous (H", The Journal of Physical Chemistry, vol.100, iss.21, p.8758-8762, (1996) . DOI: 10.1021/jp953533g

56. Xabier Lopez, Jesus M. Ugalde, Fernando P. Cosso, "Characterization of (P", Journal of the American Chemical Society, vol.118, iss.11, p.2718-2725, (1996) . DOI: 10.1021/ja952257g

55. A Garca, "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

54. Begoa Lecea, Iosune Arrastia, Ana Arrieta, Guillermo Roa, Xabier Lopez, M. Isabel Arriortua, Jesus M. Ugalde, Fernando P. Cosso, "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

53. Guillermo Roa, Jesus M. Ugalde, Fernando P. Cosso, "", The Journal of Physical Chemistry, vol.100, iss.23, p.9619-9623, (1996) . DOI: 10.1021/jp9530764

52. A. Irigoras, J.M. Ugalde, X. Lopez, C. Sarasola, "On the dissociation energy of Ti(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

51. Amrica Garca, Jesus M. Ugalde, "On the Molecular and Electronic Structures of the H", The Journal of Physical Chemistry, vol.100, iss.30, p.12277-12279, (1996) . DOI: 10.1021/jp953779l

50. Jose M. Elorza, Jesus 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

49. 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

48. Xabier Lopez, Jesus M. Ugalde, Cecilia Sarasola, Fernando P. Cossio, "On the accuracy of density functional theory for ion–molecule clusters. A case study of PL_n⁺ 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

47. Antonio Largo, Carmen Barrientos, Xabier Lopez, Fernando P. Cossio, Jesus 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

46. Xabier Lopez, Mirari Ayerbe, Jesus M. Ugalde, Fernando P. Cossio, "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

45. Begona Lecea, Ana Arrieta, Xabier Lopez, Jesus M. Ugalde, Fernando P. Cossio, "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

44. Elso M. Cruz, Xabier Lopez, Jesus M. Ugalde, Fernando 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

43. Fernando P. Cossio, Guillermo Roa, Begona Lecea, Jesus 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

42. 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

41. Fernando P. Cossio, Ana Arrieta, Begona Lecea, Jesus 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

40. Xabier Lopez, Arantxa Irigoras, Jesus M. Ugalde, Fernando P. Cossio, “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

39. X. Lopez, F. P. Cossio, 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

38. Begona Lecea, Ana Arrieta, Guillermo Roa, Jesus M. Ugalde, Fernando P. Cossio, “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

37. 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

36. I ARRASTIA, A ARRIETA, J UGALDE, F COSSIO, 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

35. A Arrieta, “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

34. Jesus Ugalde, Cecilia 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

33. 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

32. Fernando P. Cossio, Jesus M. Ugalde, Xabier Lopez, Begona Lecea, Claudio 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

31. Xabier Lopez, Cecilia Sarasola, Antonio Largo, Carmen Barrientos, Jesus 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

30. J Maiz, “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

29. 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

28. Fernando P. Cosso, Begoa Lecea, Xabier Lopez, Guillermo Roa, Ana Arrieta, Jesus 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.[], iss.18, p.1450-[], (1993) . DOI: 10.1039/C39930001450

27. X. Lopez, J. M. Ugalde, F. P. Cossio, 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

26. 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, iss.[], p.311-318, (1992) . DOI: 10.1016/0166-1280(92)87116-H

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-[], (1992) . DOI: 10.1063/1.462566

24. L Dominguez, M Aguado, C Sarasola, J M Ugalde, “The Laplacian of the intracule and extracule densities and their relationship to the shell structure of atoms“, 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. Jesus 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

22. Jesus M. Ugalde, C. Sarasola, L. Domnguez, Russell J. Bovd, “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

21. Antonio Largo, Jesus R. Flores, Carmen Barrientos, Jesus 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

20. Antonio Largo, Pilar Redondo, Carmen Barrientos, Jesus 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

19. Pilar Redondo, Antonio Largo, Carmen Barrientos, Jesus 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

18. Antonio Largo, Pilar Redondo, Carmen Barrientos, Jesus 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

17. J MINCHOLE, J UGALDE, P 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

16. C Sarasola, J M Ugalde, R J Boyd, “Dynamic screening of swift hydrogenlike ions moving in condensed matter“, 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, Russell J. Boyd, “Topological evidence for an N?N bond incis-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. Cecilia Sarasola, Fernando P. Cosso, Jesus M. Ugalde, “Conformations and charge distributions in fluoronitrosoethylenes and nitrosoethylene“, Ca
nadian Journal of Chemistry, vol.68, iss.5, p.762-769, (1990) . DOI: 10.1139/v90-120

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

12. E Sedano, “Mo studies on -lactams.- I. On the structure and reactivity of azetidin-2-one with split-valence basis sets.“, Journal of Molecular S
tructure: THEOCHEM, vol.166, iss.1-2, p.481-486, (1988) . DOI: 10.1016/0166-1280(88)80481-0

11. Jesus 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

10. R J Boyd, C Sarasola, J M Ugalde, “Vicinage effect in inner-shell ionization“, 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

9. J M Ugalde, C Sarasola, P M Echenique, “Vicinage effect in inner-shell ionization“, 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

8. Enrique Sedano, Cecilia Sarasola, Jesus M. Ugalde, Inaki X. Irazabalbeitia, Alberto 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

7. J M Ugalde, “Conformations and charge distributions in 1,2-dinitrosoethylene and furoxan. 1. An ab initio molecular orbital study“, Journal of Physics B: Atomic and Molecular Physics, vol.20, iss.10, p.2153-2163, (1987) . DOI: 10.1088/0022-3700/20/10/009

6. J. M. Ugalde, Russell 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

5. J. M. Ugalde, Russell 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 Ugalde, “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, “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

2. J. M. Ugalde, Russell 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

1. J M Ugalde, “Angular aspects of exchange correlation and the fermi hole“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.4019-4029, (1985) . DOI: 10.1088/0022-3700/18/20/006