2013

279. M. Piris, J. M. Matxain, X. Lopez, “The intrapair electron correlation in natural orbital functional theory“, Journal of Chemical Physics vol.139, p.234109 (2013). DOI: 10.1063/1.4844075

278. E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde “Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties“, Computation, vol.1, iss.3, p. 31, (2013). DOI: 10.3390/computation1030031

277. A. Heidenreich, I. Last, S. Ron, J. Jortner, “Conversion of laser energy to nuclear energy driven by Coulomb explosion of nanostructures“, Molecular Physics, vol.111, p. 2108, (2013). DOI: 10.1080/00268976.2013.788746

276. I. Last, S. Ron, A. Heidenreich, J. Jortner, “Coulomb explosion of nanodroplets drives the conversion of laser energy to nuclear energy“, High Power Laser Science and Engineering, vol.1, p. 69, (2013). DOI: 10.1017/hpl.2013.10

275. C. Climent, D. Casanova, “Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers“, Chemical Physics,  vol.423, p. 157-166, (2013). DOI: 10.1016/j.chemphys.2013.07.006

274. A. Hassan, T. C. Dinadayalane, S. J. Grabowski, J. Leszczynski, “Structural, Energetic, Spectroscopic and QTAIM Analyses of Cation-π Interactions Involving Mono- and Bi-Cyclic Ring Fused Benzene Systems“, Physical Chemistry Chemical Physics, vol.15, pp. 20839-20856 (2013). DOI: 10.1039/C3CP53927J

273. S. J. Grabowski, “σ-Hole Bond Versus Hydrogen Bond: From Tetravalent to Pentavalent N, P and As Atoms“ , Chemistry. A European Journal, vol.19, pp.14600-14611 (2013). DOI: 10.1002/chem.201302030

272. M. Piris, “Interpair electron correlation by second-order perturbative corrections to PNOF5″ , The Journal of Chemical Physics, vol.139, iss.6, pp.064111-7, (2013). DOI: 10.1063/1.4817946

271. P. González-Navarrete, M. Calatayud, J. Andrés, F. Ruipérez, D. Roca-Sanjuán “Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr and Hf)“, Journal of Physical Chemistry A, vol.117, iss.25, pp.5354-5364, (2013). DOI: 10.1021/jp4033589

270. O. Lakuntza, J. M. Matxain, F. Ruipérez, J. M. Ugalde, P. B. Armentrout “Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S“, Chemistry – A European Journal, vol.19, iss.27, pp.8832-8838 (2013). DOI: 10.1002/chem.201300222

269. S. M. Huber, J. Scanlon, E. Jimenez-Izal, J. M. Ugalde, I. Infante “On the directionality of halogen bonding“, Physical Chemistry Chemical Physics, vol.15, pp.10350 (2013). DOI: 10.1039/C3CP50892G

268. S. J. Grabowski “Dihydrogen bond and X–H…σ interaction as sub-classes of hydrogen bond“, Journal of Physical Organic Chemistry, vol.26, iss.6, pp.452-459 (2013). DOI: 10.1002/poc.3109

267. J. M. Azpiroz, J. M. Matxain, I. Infante, X. Lopez, J. M. Ugalde “A DFT/TDDFT Study on the Optoelectronic Properties of the Amine-Capped Magic (CdSe)13 Nanocluster“, Physical Chemistry Chemical Physics, vol.15, pp.10996-11005 (2013). DOI: 10.1039/C3CP51687C

266. M. A. Garcia, C. Vietz, F. Ruipérez, M. D. Morse, I. Infante “Electronic spectroscopy and electronic structure of diatomic IrSi“, Journal of Chemical Physics, vol.138, iss.15, p.154306 (2013).  DOI: 10.1063/1.4801328

265. J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, G. Merino, M. Piris “Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective“, Journal of Chemical Physics, vol.138, iss.15, p.151102 (2013). DOI: 10.1063/1.4802585

264. A. Kovács, I. Infante, L. Gagliardi “Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2“, Structural Chemistry, vol.24, iss.3, pp.917-925 (2013). DOI: 10.1007/s11224-013-0251-z

263. S. J. Grabowski “Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms“, Physical Chemistry Chemical Physics, vol.15, p.7249 (2013). DOI: 10.1039/C3CP50537E

262. S. J. Grabowski, I. Alkorta, J. Elguero “Complexes Between Dihydrogen and Amine, Phosphine and Arsine Derivatives. Hydrogen Bond vs. Pnictogen Interaction“, The Journal of Physical Chemistry A, vol.117, iss.15, p.3243 (2013). DOI: 10.1021/jp4016933

261. J. I. Mujika, J. Uranga, J. M. Matxain, “Computational Study on the Attack of .OH Radicals on Aromatic Amino Acids“, Chemistry – A European Journal, vol.19, pp.6862-6873 (2013). DOI: 10.1002/chem.201203862

260. S. J. Grabowski, “Non-covalent interactions – QTAIM and NBO analysis“, Journal of Molecular Modeling, vol.19, pp.4713-4721 (2013). DOI: 10.1007/s00894-012-1463-7

259. J. I. Mujika, J. M. Matxain, “Theoretical study of the pH-dependent antioxidant properties of vitamin C“, Journal of Molecular Modeling,  vol.19, iss.5, pp.1945 (2013). DOI: 10.1007/s00894-012-1465-5

258. J. M. Matxain, F. Ruipérez, M. Piris, “Computational study of Be2 using Piris natural orbital functionals“, Journal of Molecular Modeling, vol.19, iss.5, pp.1967 (2013) . DOI: 10.1007/s00894-012-1548-3

257. J. M. Azpiroz, D. Moreno, A. Ramírez-Manzanares, J. M. Ugalde, M. A. Méndez-Rojas, G. Merino, “Heavy periodane“, Journal of Molecular Modeling, vol.19, iss.5, pp.1953 (2013) . DOI: 10.1007/s00894-012-1553-6

256. S. J. Grabowski, “Cooperativity of hydrogen and halogen bond interactions“, Theoretical Chemistry Accounts, vol.132, p.1347 (2013). DOI: 10.1007/s00214-013-1347-7

255. F. Ruipérez, G. Merino, J. M. Ugalde, I. Infante, “Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU“, Inorganic Chemistry,  vol.52, iss.6 p.2838-2843 (2013). DOI: 10.1021/ic301657c

254. B. Escribano, E. Akhmatskaya, J. I. Mujika, “Combining stochastic and deterministic approaches within high efficiency molecular simulations“, Central European Journal of Mathematics, vol.11, iss.4, p.787-799 (2013). DOI: 10.2478/s11533-012-0164-x

253. R. W. Góra, M. Maj and S. J. Grabowski, “Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization“, Physical Chemistry Chemical Physics, vol.15, p.2514-2522 (2013). DOI: 10.1039/c2cp43562d

252. M. Piris, “A natural orbital functional based on an explicit approach of the two-electron cumulant“, International Journal of Quantum Chemistry, vol.113, iss.5, p.620-630, (2013) . DOI: 10.1002/qua.24020

251. M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde “The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)“, Theor. Chem. Acc., vol.132, p.1298, (2013) . DOI: 10.1007/s00214-012-1298-4

250. F. Ruipérez, M. Piris, J. M Ugalde and J. M. Matxain “The natural orbital functional theory of the bonding in Cr2, Mo2 and W2“, Physical Chemistry Chemical Physics, vol.15, p.2055-2062, (2013) . DOI: 10.1039/C2CP43559D

249. M. Piris, “Bounds on the PNOF5 natural geminal occupation numbers“, Computational and Theoretical Chemistry, vol.1003, p.123-126 (2013) . DOI: 10.1016/j.comptc.2012.07.016

248. E. Rezabal, F. Ruipérez, J. M. Ugalde “Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations“, Physical Chemistry Chemical Physics, vol.15, p.1148-1153, (2013) . DOI: 10.1039/c2cp43544f