Description of functional groups by means of domain-restricted reduced density matrices Diego R. AlcobaAlicia TorreLuis Lain Regular Article 06 June 2007 Pages: 827 - 835
Comparison of algorithms for conical intersection optimisation using semiempirical methods Thomas W. KealAxel KoslowskiWalter Thiel Regular Article 06 June 2007 Pages: 837 - 844
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements Anna MoritzXiaoyan CaoMichael Dolg Regular Article 13 June 2007 Pages: 845 - 854
Autocatalytic reaction on low-dimensional substrates E. AgliariR. BurioniF. M. Neri Regular Article 26 May 2007 Pages: 855 - 862
Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density P. LazzerettiM. B. FerraroM. C. Caputo Regular Article 26 June 2007 Pages: 863 - 868
Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent Y. LiuX. M. PanC. C. Sun Regular Article 27 June 2007 Pages: 869 - 879
The 1-D hindered rotor approximation Jim PfaendtnerXinrui YuLinda J. Broadbelt Regular Article 24 July 2007 Pages: 881 - 898
Geometry prediction of hafnocenes by quantum chemical methods Virve A. KarttunenMikko LinnolahtiPäivi Pitkänen Regular Article 31 July 2007 Pages: 899 - 913
A CASPT2//CASSCF study of the quartet excited state \(\tilde{a}^{4}A^{\prime\prime}\) of the HCNN radical Yang LiuXu-Ri HuangChia-Chung Sun Regular Article 19 July 2007 Pages: 915 - 922
Local hardness: a critical account Pratim K. ChattarajDebesh R. RoyMiquel Torrent-Sucarrat Regular Article 02 August 2007 Pages: 923 - 930
Direct and exchange contributions to inner and outer radii in many-electron atoms Toshikatsu KogaHisashi Matsuyama Regular Article 17 July 2007 Pages: 931 - 935
Fragment interaction analysis based on local MP2 Takeshi IshikawaYuji MochizukiKiyoshi Tanaka Regular Article 19 July 2007 Pages: 937 - 945
Study of hydrogen-bonded clusters of 2-methoxyphenol–water Seifollah JaliliMojdeh Akhavan Regular Article 27 July 2007 Pages: 947 - 957
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals Angelika BaranowskaMagdalena SiedleckaAndrzej J. Sadlej Regular Article 02 August 2007 Pages: 959 - 972
Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)-N-nitrosourea Chun-Lin LvYong Dong LiuRu Gang Zhong Regular Article 02 August 2007 Pages: 973 - 978
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr Timo FleigLasse K. SørensenJeppe Olsen Erratum 31 July 2007 Pages: 979 - 979
