1. Jean-Pierre Daudey, a scientific itinerary

   News 24 March 2010 Pages: 99 - 108

   

2. Avoided crossings in metal (M)–gas (X) reactions (M = Hg, and X = SiH₄, GeH₄)

   • Octavio Augusto Novaro
   • María del Alba Pacheco-Blas
   • Juan Horacio Pacheco-Sánchez

   Regular Article 29 May 2009 Pages: 109 - 116

   

3. Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides

   • Anna Weigand
   • Xiaoyan Cao
   • Michael Dolg

   Regular Article 26 May 2009 Pages: 117 - 127

4. A systematic density functional and wavefunction-based study on dicarboxyl dianions ⁻O₂C–R–CO₂ ⁻ with R = C₂, C₂X₂, C₂X₄, and C₆X₄ (X = H, F)

   • Ralf Tonner
   • Matthias Lein
   • Peter Schwerdtfeger

   Regular Article 24 June 2009 Pages: 129 - 138

   

5. Configuration interaction benchmark for Be ground state

   • Carlos F. Bunge

   Regular Article 21 July 2009 Pages: 139 - 150

6. Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity

   • Christophe Raynaud
   • Iker del Rosal
   • Romuald Poteau

   Regular Article 08 August 2009 Pages: 151 - 163

   

7. A fundamental connection between symmetry and spatial localization properties of basis sets

   • Claudio M. Zicovich-Wilson
   • Alessandro Erba

   Regular Article 14 August 2009 Pages: 165 - 175

   

8. Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

   • Daniel Roca-Sanjuán
   • Gloria Olaso-González
   • Luis Serrano-Andrés

   Regular Article 27 August 2009 Pages: 177 - 183

   

9. Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

   • Carmen J. Calzado
   • Celestino Angeli
   • Jean-Paul Malrieu

   Regular Article 30 September 2009 Pages: 185 - 196

   

10. A theoretical study of the hydration of Rb⁺ by Monte Carlo simulations with refined ab initio-based model potentials

    • María Luisa San-Román
    • Jorge Hernández-Cobos
    • Iván Ortega-Blake

    Regular Article 04 October 2009 Pages: 197 - 211

    

11. Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds

    • Panagiotis Papanikolaou
    • Padeleimon Karafiloglou

    Regular Article 17 October 2009 Pages: 213 - 222

    

12. Structure and bonding of ethoxy species adsorbed on transition metal surfaces

    • Juan Radilla
    • Mercè Boronat
    • Francesc Illas

    Regular Article 15 October 2009 Pages: 223 - 229

    

13. Possible use of DFT approaches for the determination of double exchange interactions

    • Corentin Boilleau
    • Nicolas Suaud
    • Jean Paul Malrieu

    Regular Article 15 November 2009 Pages: 231 - 241

    

14. Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

    • Fabienne Alary
    • Jean-Louis Heully
    • Michel Caffarel

    Regular Article 19 December 2009 Pages: 243 - 255

    

15. Electron localizability and polarizability in tight-binding graphene nanostructures

    • Stefano Evangelisti
    • Gian Luigi Bendazzoli
    • Antonio Monari

    Regular Article 01 December 2009 Pages: 257 - 263

    

16. Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory

    • Antonio M. Márquez
    • Jesús Graciani
    • Javier Fdez Sanz

    Regular Article 11 December 2009 Pages: 265 - 273

    

17. The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

    • Michel Caffarel
    • Anthony Scemama
    • Alejandro Ramírez-Solís

    Regular Article 19 December 2009 Pages: 275 - 287