1. Ab initio polypeptide structure prediction

   • Philippe Derreumaux

   Overview Pages: 1 - 6

2. Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH₂ + OH → NH + H₂O

   • Zhen-Feng Xu
   • De-Cai Fang
   • Xiao-Yuan Fu

   Regular article Pages: 7 - 12

3. Does the topological approach characterize the hydrogen bond?

   • Franck Fuster
   • Bernard Silvi

   Regular article Pages: 13 - 21

4. A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to TlX (X = F, Cl, Br, I)

   • Bernhard Metz
   • Marcus Schweizer
   • Wenjian Liu

   Regular article Pages: 22 - 28

5. Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis

   • Masanori Tachikawa
   • Yoshihiro Osamura

   Regular article Pages: 29 - 39

6. Non adiabatic vibrational resonances in molecules containing low barrier moieties: a classical dynamics study

   • Sergio Abbate
   • Enrico Montagnoli
   • Giovanna Longhi

   Regular article Pages: 40 - 49

7. Squaramido-based receptors: applicability of molecular interaction potential to molecular recognition of polyalkylammonium compounds

   • David Quiñonero
   • Antonio Frontera
   • Pere M. Deyà

   Regular article Pages: 50 - 66

8. Structures and stability of N₉, N₉ ⁻ and N₉ ⁺ clusters

   • Qian Shu Li
   • Li Jie Wang
   • Wen Guo Xu

   Regular article Pages: 67 - 77

9. Cation π interaction between acetylcholine and the benzene ring

   • Gaston Berthier
   • Roger Savinelli
   • Alberte Pullman

   Letter Pages: 78 - 81

10. Relativistic electron densities in the four-component Dirac representation and in the two-component picture

    • J. Autschbach
    • W. H. E. Schwarz

    Pages: 82 - 88