New Paper Published

Posted by admin On April 5, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Journal of Chemical Physics website. The article “Kinetic energy distribution of multiply charged ions in Coulomb explosion
of Xe clusters
” by Andreas Heidenreich and Joshua Jortner, can be now accessed at DOI:10.1063/1.3521476

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

New Paper Published

Posted by admin On April 5, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Chemical Communications website. The article “Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis” by Gerardo Martínez-Guajardo, Alina P. Sergeeva, Alexander I. Boldyrev, Thomas Heine, Jesus M. Ugalde and Gabriel Merino, can be now accessed at DOI:10.1039/C1CC10821B

New Paper Published

Posted by admin On April 5, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the International Journal of Quantum Chemistry website. The article “Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects” by E. V. Ludeña, L. Echevarría, J. M. Ugalde, X. Lopez, A. Corella-Madueño, can be now accessed at DOI:10.1002/qua.22818

New paper published

Posted by admin On April 5, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Theoretical Chemistry Accounts website. The article “How accurate are electronic structure methods for actinoid chemistry?” by Boris B. Averkiev, Manjeera Mantina, Rosendo Valero, Ivan Infante, Attila Kovacs, Donald G. Truhlar and Laura Gagliardi, can be now accessed at DOI:10.1007/s00214-011-0913-0