220. J. M. Azpiroz, E. Mosconi, F. 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
219. S. 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
218. G. Martínez-Guajardo, Z. Gómez-Saldoval, D. F. Jana, P. Calaminici, C. Corminboeuf, G. Merino, “Can an eight n-electron bare ring be planar?“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20615-20619, (2011) . DOI: 10.1039/c1cp22415h
217. F. Feixas, J. Vandenbussche, P. Bultinck, E. Matito, M. Solà, “Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds“, Physical Chemistry Chemical Physics, vol.13, iss.46, p.20690-20703, (2011) . DOI: 10.1039/C1CP22239B
216. F. Feixas, E. Matito, J. Poater, M. Solà, “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
215. F. Fuster, S. 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
214. S. Panigrahi, A. Bhattacharya, D. Bandyopadhyay, S. J. Grabowski, D. Bhattacharyya, S. 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
213. S. 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
212. L. Andrews, X. Wang, B. Liang, F. Ruipérez, I. Infante, A. D. Raw, J. 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
211. B. Vlaisavljevich, P. Mir, C. J. Cramer, L. Gagliardi, I. Infante, S. 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
210. S. J. Grabowski, P. Lipkowski, “Characteristics of X-H···π Interactions: Ab Initio and QTAIM Studies“, The Journal of Physical Chemistry A, vol.115, iss.18, p.4765-4773, (2011) . DOI: 10.1021/jp2005327
209. I. Alkorta, J. Elguero, M. Solimannejad, S. J. Grabowski, “Dihydrogen Bonding vs Metal−σ Interaction in Complexes between H2and Metal Hydride”, The Journal of Physical Chemistry A, vol.115, iss.2, p.201-210, (2011) . DOI: 10.1021/jp1100544
208. 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
207. F. Ruipérez, J. M. Ugalde, I Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study“, Inorganic Chemistry, vol.50, iss.19, p.9219-9229, (2011) . DOI: 10.1021/ic200061h
206. S. J. Grabowski, “What Is the Covalency of Hydrogen Bonding?“, Chemical Reviews, vol.111, iss.4, p.2597-2625, (2011) . DOI: 10.1021/cr800346f
205. J. I. Mujika, F. Ruipérez, 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
204. X. Lopez, M. Piris, J. M. Matxain, F. Ruipérez, J. 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
203. F. Ruipérez, F. Aquilante, J. M. Ugalde, I. Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021/ct200048z
202. E. V. Ludeña, L. Echevarría, J. M. Ugalde, X. Lopez, A. Corella-Madueño, “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
201. 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
200. E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. 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
199. A. Heidenreich, J. 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
198. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde, “Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures, i=12,16“, The Journal of Physical Chemistry C, vol.115, iss.16, p.7829-7835, (2011) . DOI: 10.1021/jp108640w
197. X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, J. M. Ugalde, “Diradicals and Diradicaloids in Natural Orbital Functional Theory“, ChemPhysChem, vol.12, iss.6, p.1061-1065, (2011) . DOI: 10.1002/cphc.201100136
196. J. I. Mujika, J. M. Ugalde, X. Lopez, “Computational evaluation of pKa for oxygenated side chain containing amino acids interacting with Aluminum“, Theoretical Chemistry Accounts, vol.128, iss.4-6, p.477-484, (2011) . DOI: 10.1007/s00214-010-0807-6
195. B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, L. 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
194. G. Martínez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, G. Merino, “Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis“, Chemical Communications, vol.47, iss.22, p.6242-6244, (2011) . DOI: 10.1039/C1CC10821B
193. J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez, J. M. Ugalde, “Homolytic molecular dissociation in natural orbital functional theory“, Physical Chemistry Chemical Physics, vol.13, iss.45, p.20129-20135, (2011) . DOI: 10.1039/C1CP21696A
