1. Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes

   • Guan-Wu Wang
   • Ping Wu

   Regular Article 06 February 2009 Pages: 375 - 381

   

2. Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control

   • Costantino Zazza
   • Giordano Mancini
   • Massimiliano Aschi

   Regular Article 17 February 2009 Pages: 383 - 390

   

3. A theoretical study of the thermodynamics and kinetics of small organosulfur compounds

   • Aäron G. Vandeputte
   • Marie-Françoise Reyniers
   • Guy B. Marin

   Regular Article 22 February 2009 Pages: 391 - 412

   

4. An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

   • Manuel Sparta
   • Daniele Toffoli
   • Ove Christiansen

   Regular Article 01 March 2009 Pages: 413 - 429

   

5. Theoretical study on the mechanism of C₂Cl₃ + NO₂ reaction

   • Yan Li
   • Hui-ling Liu
   • Au-chin Tang

   Regular Article 14 March 2009 Pages: 431 - 441

   

6. Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems

   • Hua Fang
   • Xiao-Gang Zhang

   Regular Article 17 March 2009 Pages: 443 - 453

   

7. DNA bindings of a novel anticancer drug, trans-[PtCl₂(isopropylamine)(3-picoline)], and kinetic competition of purine bases with protein residues in the bifunctional substitutions: a theoretical DFT study

   • Yan Gao
   • Lixin Zhou

   Regular Article 08 April 2009 Pages: 455 - 468

   

8. Structure and stability of AuXe _n ^Z (n = 1–3, Z = −1, 0, +1) clusters

   • Li Xinying
   • Cao Xue
   • Zhao Yongfang

   Regular Article 18 April 2009 Pages: 469 - 475

   

9. Locating seam minima for macromolecular systems

   • Søren Madsen
   • Frank Jensen

   Regular Article 25 April 2009 Pages: 477 - 485

   

10. Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model

    • Ping Qian
    • Li-nan Lu
    • Zhong-zhi Yang

    Regular Article 30 April 2009 Pages: 487 - 500

    

11. Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?

    • Dhurba Rai
    • Anant D. Kulkarni
    • Rajeev K. Pathak

    Regular Article 15 May 2009 Pages: 501 - 511

    

12. Informatics and magnetic behavior of [Fe₆S₆]³⁺ superclusters

    • M. Czerwiñski
    • M. Matusiewicz

    Regular Article 23 May 2009 Pages: 513 - 520

    

13. Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities

    • Xiao-Lin Hu
    • Jun-Qian Li
    • Yi Li

    Letter 04 June 2009 Pages: 521 - 525