1. The 65th birthday of Professor Santiago Olivella Nello

   • Josep M. Anglada
   • Josep Maria Bofill
   • José M. Lluch

   Editorial 28 February 2009 Pages: 1 - 2

   

2. Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

   • Coen de Graaf
   • Rosa Caballol
   • Josep M. Poblet

   Regular Article 18 March 2009 Pages: 3 - 10

   

3. Solvation enthalpies of neutral solutes in water and octanol

   • Axel Bidon-Chanal
   • Oscar Huertas
   • F. Javier Luque

   Regular Article 05 March 2009 Pages: 11 - 20

   

4. Static and dynamic properties of anionic intermolecular aggregates: the I⁻–benzene–Ar _n case

   • M. Albertí
   • A. Aguilar
   • F. Pirani

   Regular Article 19 March 2009 Pages: 21 - 27

   

5. Excess charge delocalization in organic and biological molecules: some theoretical notions

   • Lluís Blancafort
   • Miquel Duran
   • Alexander A. Voityuk

   Regular Article 07 March 2009 Pages: 29 - 40

   

6. The vibrational auto-adjusting perturbation theory

   • Eduard Matito
   • Juan Manuel Barroso
   • Josep M. Luis

   Regular Article 05 March 2009 Pages: 41 - 49

   

7. A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states

   • María F. González
   • Antoni Aguilar-Mogas
   • Xavier Giménez

   Regular Article 06 March 2009 Pages: 51 - 58

   

8. Density functional methods in the study of oxygen transfer reactions

   • Carles Acosta-Silva
   • Vicenç Branchadell

   Regular Article 01 March 2009 Pages: 59 - 66

   

9. Oxidation states, atomic charges and orbital populations in transition metal complexes

   • Gabriel Aullón
   • Santiago Alvarez

   Regular Article 06 March 2009 Pages: 67 - 73

   

10. The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR₂ bond order single or higher?

    • Salvador Moncho
    • Gregori Ujaque
    • Agustí Lledós

    Regular Article 06 March 2009 Pages: 75 - 84

    

11. Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion?

    • Pere Alemany
    • Miquel Llunell
    • Enric Canadell

    Regular Article 03 March 2009 Pages: 85 - 92

    

12. Formation pathways of CH₃SOH from CH₃S(OH)CH₃ in the presence of O₂: a theoretical study

    • Juan M. Ramírez-Anguita
    • Àngels González-Lafont
    • José M. Lluch

    Regular Article 10 March 2009 Pages: 93 - 103

    

13. Influence of π-stacking on the N7 and O6 proton affinity of guanine

    • M. Noguera
    • R. Ríos-Font
    • M. Sodupe

    Regular Article 01 March 2009 Pages: 105 - 111

    

14. Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps

    • Lurdes Roset
    • Jaime Rubio-Martinez
    • Juan J. Perez

    Regular Article 17 March 2009 Pages: 113 - 118

    

15. Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

    • Alberto Roldán
    • Josep Manel Ricart
    • Francesc Illas

    Regular Article 04 March 2009 Pages: 119 - 126

    

16. Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories

    • Sergio Madurga
    • Josep Lluís Garcés
    • Francesc Mas

    Regular Article 10 March 2009 Pages: 127 - 135

    

17. Long, multicenter bonding in π-[terthiophene] ₂ ²⁺ dimers

    • Iñigo Garcia Yoldi
    • Joel S. Miller
    • Juan J. Novoa

    Regular Article 05 March 2009 Pages: 137 - 143

    

18. Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

    • Thomas W. Keal
    • Marius Wanko
    • Walter Thiel

    Regular Article Open access 06 March 2009 Pages: 145 - 156