1. Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked

   • Zhifeng Pu
   • Qian-shu Li
   • Henry F. Schaefer III

   Feature article 19 August 2009 Pages: 151 - 159

   

2. A potential energy surface survey of OB₆: global minima and isomerization stability

   • Chang-bin Shao
   • Lin Jin
   • Yi-hong Ding

   Regular Article 10 June 2009 Pages: 161 - 167

   

3. Ab initio excited states calculations of Kr ₃ ⁺ , probing semi-empirical modelling

   • Petr Milko
   • René Kalus
   • Florent Xavier Gadéa

   Regular Article 23 June 2009 Pages: 169 - 178

   

4. DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

   • Weihua Zhu
   • Xiaowen Zhang
   • Heming Xiao

   Regular Article 18 June 2009 Pages: 179 - 186

   

5. A theoretical study of diborenes HLB=BLH for L=CO, NH₃, OH₂, PH₃, SH₂, ClH: structures, energies, and spin–spin coupling constants

   • Ibon Alkorta
   • Janet E. Del Bene
   • Manuel Yáñez

   Regular Article 27 June 2009 Pages: 187 - 195

   

6. Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A

   • Manuel Montenegro
   • Mireia Garcia-Viloca
   • José M. Lluch

   Regular Article 04 July 2009 Pages: 197 - 215

   

7. Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111)

   • Francesco Buonocore
   • Andrea di Matteo

   Regular Article 04 July 2009 Pages: 217 - 223

   

8. Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives

   • Ruifa Jin
   • Jingping Zhang

   Regular Article 05 July 2009 Pages: 225 - 234

   

9. A theoretical study about the structural, electronic and spectroscopic properties of the ground and singlet excited states of curcuminoidic core

   • Enrico Benassi
   • Ferdinando Spagnolo

   Regular Article 18 July 2009 Pages: 235 - 250

   

10. A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex

    • Steven Vancoillie
    • Kristine Pierloot

    Regular Article 24 July 2009 Pages: 251 - 259

    

11. Structure–activity relationship of nitrosating agents in the nitrosation reactions of ammonia: a theoretical study

    • Yong Dong Liu
    • Ru Gang Zhong

    Regular Article 25 July 2009 Pages: 261 - 268

    

12. First-principles determination of molecular conformations of indolizidine (−)-235B′ in solution

    • Fang Zheng
    • Linda P. Dwoskin
    • Chang-Guo Zhan

    Regular Article 28 July 2009 Pages: 269 - 278

    

13. How critical fluctuations influence adsorption properties of a van der Waals fluid onto a spherical colloidal particle

    • Shiqi Zhou

    Regular Article 29 July 2009 Pages: 279 - 294

    

14. The electronegativity scale of Allred and Rochow: revisited

    • Dulal Chandra Ghosh
    • Tanmoy Chakraborty
    • Bhabatosh Mandal

    Regular Article 24 July 2009 Pages: 295 - 301