1. All-electron scalar relativistic basis sets for the 6p elements

   • Dimitrios A. Pantazis
   • Frank Neese

   Regular Article 31 October 2012 Article: 1292

2. Effects of microhydration on the characteristics of cation–phenol complexes

   • Alba Campo-Cacharrón
   • Enrique M. Cabaleiro-Lago
   • Jesús Rodríguez-Otero

   Regular Article 03 November 2012 Article: 1290

   

3. Time-dependent density functional theory study of charge transfer in collisions

   • Guillermo Avendaño-Franco
   • Bernard Piraux
   • Xavier Gonze

   Regular Article 17 October 2012 Article: 1289

   

4. Second-order Brillouin-Wigner perturbation theory: size-extensivity correction

   • Hüseyin Aksu

   Regular Article 23 October 2012 Article: 1285

5. Implementation in the Pyvib2 program of the localized mode method and application to a helicene

   • Vincent Liégeois
   • Benoît Champagne

   Regular Article 27 October 2012 Article: 1284

   

6. On the spectral intensities of vibrational transitions in polyatomic molecules: role of electrical and mechanical anharmonicities

   • Subrata Banik
   • M. Durga Prasad

   Regular Article 26 October 2012 Article: 1282