1. Vibrational energy relaxation of small molecules and ions in liquids

   • J. L. Skinner

   Feature Article 24 October 2010 Pages: 147 - 155

   

2. Theoretical prediction of ionization/oxidation potentials in conjugated polymers

   • Muhammet E. Köse

   Regular Article 11 September 2010 Pages: 157 - 164

   

3. Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape

   • Shanshan Tang
   • Jingping Zhang

   Regular Article 11 September 2010 Pages: 165 - 174

   

4. Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms

   • Farnaz Heidar Zadeh
   • Shant Shahbazian

   Regular Article 11 September 2010 Pages: 175 - 181

   

5. Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CF₃CH₂X(X=F, Cl)

   • Li Wang
   • Yuan Zhao
   • Jinglai Zhang

   Regular Article 14 September 2010 Pages: 183 - 189

   

6. Theoretical studies on model reaction pathways of prostaglandin H₂ isomerization to prostaglandin D₂/E₂

   • Naoto Yamaguchi
   • Tatsuya Naiki
   • Seiji Mori

   Regular Article 18 September 2010 Pages: 191 - 206

   

7. Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule

   • Hiroto Tachikawa
   • Hiroshi Kawabata

   Regular Article 24 September 2010 Pages: 207 - 213

   

8. Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study

   • Tao Liu
   • Zeng-Xia Zhao
   • Chia-Chung Sun

   Regular Article 15 October 2010 Pages: 215 - 222

   

9. On the efficient calculation of the quantum properties (dipolar moments) of the molecular heteroatomic (nitrogen) polycyclic aromatic hydrocarbons

   • José Ramón Álvarez-Collado

   Regular Article 26 October 2010 Pages: 223 - 229

   

10. Influence of temperature, pressure, nanotube’s diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays

    • Sayyed Jalil Mahdizadeh
    • Sayyed Faramarz Tayyari

    Regular Article 26 October 2010 Pages: 231 - 240

    

11. Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability

    • Hong-Liang Xu
    • Shi-Ling Sun
    • Zhong-Min Su

    Regular Article 12 December 2010 Pages: 241 - 248

    

12. Theoretical study on the second-order nonlinear optical properties and reorganization energy of silafluorenes and spirobisilafluorenes derivatives

    • Yanling Si
    • Guochun Yang

    Regular Article 03 November 2010 Pages: 249 - 256

    

13. Charge transport and electronic properties of N-heteroquinones: quadruple weak hydrogen bonds and strong π–π stacking interactions

    • Guochun Yang
    • Yanling Si
    • Zhongmin Su

    Regular Article 11 November 2010 Pages: 257 - 264

    

14. Theoretical study of one- and two-photon absorption properties of pyrene derivatives

    • Yang Zhao
    • Jing-Fu Guo
    • Ji-Kang Feng

    Regular Article 17 November 2010 Pages: 265 - 274