A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials Fabienne AlaryRomuald PoteauJean-Pierre Daudey Regular article Pages: 174 - 178
The generalized Hulthén potential J. MoralesJ. J. PeñaJ. D. Morales-Guzmán Regular article Pages: 179 - 182
Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm Vincenzo AquilantiGabriella Capecchi Regular article Pages: 183 - 188
An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals José M. García de la VegaBeatriz Miguel Regular article Pages: 189 - 194
Nature and importance of three-body interactions in the (H2O)2HCl trimer Anne MiletCezary StruniewiczPaul E. S. Wormer Regular article Pages: 195 - 198
Theoretical study of the reaction of CN with C2H2+ P. RedondoM. J. RuizA. Largo Regular article Pages: 199 - 202
X˜2A′/Ã2A′ conical intersection effects on the fluorescence of NO2 Fabrizio Santoro Regular article Pages: 203 - 206
The mechanism of spin polarization in aromatic free radicals Carlo AdamoVincenzo BaroneRobert Subra Regular article Pages: 207 - 209
Theoretical study of the stability of myrsinone in vacuo and in solution Giuliano AlagonaGuido GermanoCaterina Ghio Regular article Pages: 210 - 217
The occurrence of electron transfer in aromatic nitration: dynamical aspects Alexandra Romina AlbuniaRaffaele BorrelliAndrea Peluso Regular article Pages: 218 - 222
Tetrahydrofuran analogues with silicon and sulphur atoms G. BerthierB. CadioliE. Gallinella Regular article Pages: 223 - 225
Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution Giuseppe BuemiFelice ZuccarelloMarimuthu Ramalingam Regular article Pages: 226 - 234
The glycosyl C1′—N9 bond of deoxyadenosine and deoxyguanosine: response to electrophilic attacks on the purinic nitrogen atoms E. L. CavalieriE. C. VauthierS. Fliszár Regular article Pages: 235 - 239
A density functional theory study of the chemoselectivity and regioselectivity of the domino cycloaddition reactions of nitroalkenes with substituted alkenes Luis R. Domingo Regular article Pages: 240 - 246
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters Jacqueline LangletJacqueline BergèsJiri Kozelka Regular article Pages: 247 - 251
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra J. Pitarch-RuizJ. Sánchez-MarínD. Maynau Regular article Pages: 252 - 256
Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods Catherine Blanchet-BoiteuxJean-Marie Mouesca Regular article Pages: 257 - 264
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches Francesc IllasIbério P. R. MoreiraVincenzo Barone Regular article Pages: 265 - 272
Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach R. ImprotaA. di MatteoV. Barone Regular article Pages: 273 - 279
Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes C. RabbeV. MikhalkoJ. P. Dognon Regular article Pages: 280 - 283
Molecular modeling study of DNA abasic sites Leila AyadiDamien ForgetChristian Coulombeau Regular article Pages: 284 - 289
Analysis of biomolecular chaos in aqueous solution Vincenzo VillaniJosé M. Zaldivar Comenges Regular article Pages: 290 - 295
Recombination of silicon ions by electron capture from atomic hydrogen and helium M. C. Bacchus-Montabonel Regular article Pages: 296 - 301
Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity Dario DucaZsuzsanna VargaTamás Vidóczy Regular article Pages: 302 - 311
Intramolecular coupling study on nonlinear optical signals J. L. PazT. CusatiA. J. Hernández Regular article Pages: 312 - 316
A first principles study of Pd deposition on the TiO2(1 1 0) surface Javier Fdez. SanzNorge Cruz HernándezAntonio Márquez Regular article Pages: 317 - 322
Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts D. SolísM. B. Ferraro Regular article Pages: 323 - 326
Electric response properties of a confined gas of independent particles acted upon by a direct current electric field G. P. ArrighiniN. DuranteU. T. Lamanna Regular article Pages: 327 - 330
Transient excitation behavior of a donor–acceptor–acceptor Auger molecule in a semiconductor host A. ZeheA. Ramírez Regular article Pages: 331 - 334
