2008-2010

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 CH⋯S 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)n 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