173
Preface
Preface to XXV ChiTEI issue
174-178
Regular article
A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials
Fabienne Alary, Romuald Poteau, Jean-Louis Heully, Jean-Claude Barthelat and Jean-Pierre Daudey
179-182
Regular article
The generalized Hulthén potential
J. Morales, J. J. Peña and J. D. Morales-Guzmán
183-188
Regular article
Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm
Vincenzo Aquilanti and Gabriella Capecchi
189-194
Regular article
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 Vega and Beatriz Miguel
195-198
Regular article
Nature and importance of three-body interactions in the (H2O)2HCl trimer
Anne Milet, Cezary Struniewicz, Robert Moszynski and Paul E. S. Wormer
199-202
Regular article
Theoretical study of the reaction of CN with C2H2+
P. Redondo, M. J. Ruiz, R. Boronat, C. Barrientos and A. Largo
203-206
Regular article
X˜2A′/Ã2A′ conical intersection effects on the fluorescence of NO2
Fabrizio Santoro
207-209
Regular article
The mechanism of spin polarization in aromatic free radicals
Carlo Adamo, Vincenzo Barone and Robert Subra
210-217
Regular article
Theoretical study of the stability of myrsinone in vacuo and in solution
Giuliano Alagona, Guido Germano and Caterina Ghio
218-222
Regular article
The occurrence of electron transfer in aromatic nitration: dynamical aspects
Alexandra Romina Albunia, Raffaele Borrelli and Andrea Peluso
223-225
Regular article
Tetrahydrofuran analogues with silicon and sulphur atoms
G. Berthier, B. Cadioli and E. Gallinella
226-234
Regular article
Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution
Giuseppe Buemi, Felice Zuccarello, Ponnambalam Venuvanalingam and Marimuthu Ramalingam
235-239
Regular article
The glycosyl C1′—N9 bond of deoxyadenosine and deoxyguanosine: response to electrophilic attacks on the purinic nitrogen atoms
E. L. Cavalieri, E. C. Vauthier, A. Cossé-Barbi and S. Fliszár
240-246
Regular article
A density functional theory study of the chemoselectivity and regioselectivity of the domino cycloaddition reactions of nitroalkenes with substituted alkenes
Luis R. Domingo
247-251
Regular article
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters
Jacqueline Langlet, Jacqueline Bergès, Jacqueline Caillet and Jiri Kozelka
252-256
Regular article
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra
J. Pitarch-Ruiz, J. Sánchez-Marín and D. Maynau
257-264
Regular article
Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods
Catherine Blanchet-Boiteux and Jean-Marie Mouesca
265-272
Regular article
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches
Francesc Illas, Ibério P. R. Moreira, Coen de Graaf and Vincenzo Barone
273-279
Regular article
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. Improta, A. di Matteo and V. Barone
280-283
Regular article
Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes
C. Rabbe, V. Mikhalko and J. P. Dognon
284-289
Regular article
Molecular modeling study of DNA abasic sites
Leila Ayadi, Damien Forget, Alain Martelli, Jean-François Constant and Martine Demeunynck, et al.
290-295
Regular article
Analysis of biomolecular chaos in aqueous solution
Vincenzo Villani and José M. Zaldivar Comenges
296-301
Regular article
Recombination of silicon ions by electron capture from atomic hydrogen and helium
M. C. Bacchus-Montabonel
302-311
Regular article
Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity
Dario Duca, Zsuzsanna Varga, Gianfranco La Manna and Tamás Vidóczy
312-316
Regular article
Intramolecular coupling study on nonlinear optical signals
J. L. Paz, T. Cusati, M. C. Salazar and A. J. Hernández
317-322
Regular article
A first principles study of Pd deposition on the TiO2(1 1 0) surface
Javier Fdez. Sanz, Norge Cruz Hernández and Antonio Márquez
323-326
Regular article
Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts
D. Solís and M. B. Ferraro
327-330
Regular article
Electric response properties of a confined gas of independent particles acted upon by a direct current electric field
G. P. Arrighini, N. Durante, C. Guidotti and U. T. Lamanna
331-334
Regular article
Transient excitation behavior of a donor–acceptor–acceptor Auger molecule in a semiconductor host
A. Zehe and A. Ramírez