1. Ab initio characterization of XH₃ (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine

   • Cristina Puzzarini

   Regular Article 29 January 2008 Pages: 1 - 10

2. Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements

   • Florian A. Bischoff
   • Sebastian Höfener
   • Wim Klopper

   Regular Article 08 April 2008 Pages: 11 - 19

3. Theoretical studies on the properties of uracil and its dimer upon thioketo substitution

   • Weihua Wang
   • Nana Wang
   • Rui Song

   Regular Article 05 April 2008 Pages: 21 - 31

4. Theoretical study of the reaction of ethynyl radical with acetonitrile

   • Jing-Yu Sun
   • Yi-Zhen Tang
   • Rong-Shun Wang

   Regular Article 17 April 2008 Pages: 33 - 41

5. A charge iteration-corrected extended-Hückel study of the electronic and spectroscopic properties of conjugated heterocycles

   • Charles M. Castevens IV

   Regular Article 14 May 2008 Pages: 43 - 52

6. Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant

   • Ville Weijo
   • Pekka Manninen
   • Juha Vaara

   Regular Article 22 April 2008 Pages: 53 - 57

7. Origin of threefold methyl torsional potential in methylindoles

   • Rajeev K. Sinha
   • Bhanu P. Singh
   • T. Kundu

   Regular Article 14 May 2008 Pages: 59 - 70

8. A quantum mechanical study of the stability and structural properties of substituted acylthiourea compounds

   • Mengistu Ghebreysus Woldu
   • Jan Dillen

   Regular Article 14 May 2008 Pages: 71 - 82

9. Lithium–silicon Si _n Li (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities

   • Ju-Cai Yang
   • Lihua Lin
   • Abraham F. Jalbout

   Regular Article 14 May 2008 Pages: 83 - 90

10. Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes

    • Hai-Rong Tao
    • De-Cai Fang

    Regular Article 14 May 2008 Pages: 91 - 101

11. Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials

    • Donald G. Truhlar

    Book Review 16 May 2008 Pages: 103 - 103

12. Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology

    • Donald G. Truhlar

    Book Review 05 June 2008 Pages: 105 - 106

13. Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li⁺–CH₃–O–(CH₂–CH₂–O)_n–CH₃(n  =  3–7) conformers

    • Nilesh R. Dhumal
    • Shridhar P. Gejji

    Erratum 17 June 2008 Pages: 107 - 107