1. Description of functional groups by means of domain-restricted reduced density matrices

   • Diego R. Alcoba
   • Alicia Torre
   • Luis Lain

   Regular Article 06 June 2007 Pages: 827 - 835

2. Comparison of algorithms for conical intersection optimisation using semiempirical methods

   • Thomas W. Keal
   • Axel Koslowski
   • Walter Thiel

   Regular Article 06 June 2007 Pages: 837 - 844

3. Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements

   • Anna Moritz
   • Xiaoyan Cao
   • Michael Dolg

   Regular Article 13 June 2007 Pages: 845 - 854

4. Autocatalytic reaction on low-dimensional substrates

   • E. Agliari
   • R. Burioni
   • F. M. Neri

   Regular Article 26 May 2007 Pages: 855 - 862

5. Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density

   • P. Lazzeretti
   • M. B. Ferraro
   • M. C. Caputo

   Regular Article 26 June 2007 Pages: 863 - 868

6. Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent

   • Y. Liu
   • X. M. Pan
   • C. C. Sun

   Regular Article 27 June 2007 Pages: 869 - 879

7. The 1-D hindered rotor approximation

   • Jim Pfaendtner
   • Xinrui Yu
   • Linda J. Broadbelt

   Regular Article 24 July 2007 Pages: 881 - 898

8. Geometry prediction of hafnocenes by quantum chemical methods

   • Virve A. Karttunen
   • Mikko Linnolahti
   • Päivi Pitkänen

   Regular Article 31 July 2007 Pages: 899 - 913

9. A CASPT2//CASSCF study of the quartet excited state \(\tilde{a}^{4}A^{\prime\prime}\) of the HCNN radical

   • Yang Liu
   • Xu-Ri Huang
   • Chia-Chung Sun

   Regular Article 19 July 2007 Pages: 915 - 922

10. Local hardness: a critical account

    • Pratim K. Chattaraj
    • Debesh R. Roy
    • Miquel Torrent-Sucarrat

    Regular Article 02 August 2007 Pages: 923 - 930

11. Direct and exchange contributions to inner and outer radii in many-electron atoms

    • Toshikatsu Koga
    • Hisashi Matsuyama

    Regular Article 17 July 2007 Pages: 931 - 935

12. Fragment interaction analysis based on local MP2

    • Takeshi Ishikawa
    • Yuji Mochizuki
    • Kiyoshi Tanaka

    Regular Article 19 July 2007 Pages: 937 - 945

13. Study of hydrogen-bonded clusters of 2-methoxyphenol–water

    • Seifollah Jalili
    • Mojdeh Akhavan

    Regular Article 27 July 2007 Pages: 947 - 957

14. Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

    • Angelika Baranowska
    • Magdalena Siedlecka
    • Andrzej J. Sadlej

    Regular Article 02 August 2007 Pages: 959 - 972

15. Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)-N-nitrosourea

    • Chun-Lin Lv
    • Yong Dong Liu
    • Ru Gang Zhong

    Regular Article 02 August 2007 Pages: 973 - 978

16. A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr

    • Timo Fleig
    • Lasse K. Sørensen
    • Jeppe Olsen

    Erratum 31 July 2007 Pages: 979 - 979