1. Editorial

   • Christopher J. Cramer
   • Donald G. Truhlar

   Editorial 04 December 2009 Pages: 1 - 1

2. A universal approach for continuum solvent pK _a calculations: are we there yet?

   • Junming Ho
   • Michelle L. Coote

   Feature Article 19 November 2009 Pages: 3 - 21

   

3. Static and dynamic ionization levels of transition metal-doped zinc chalogenides

   • Cesar Tablero

   Regular Article 21 October 2009 Pages: 23 - 34

   

4. Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches

   • Songwut Suramitr
   • Wichanee Meeto
   • Supa Hannongbua

   Regular Article 30 October 2009 Pages: 35 - 44

   

5. Theoretical investigation on mechanism for OH-initiated oxidation of CH₂=C(CH₃)CH₂OH

   • Weichao Zhang
   • Benni Du
   • Changjun Feng

   Regular Article 29 October 2009 Pages: 45 - 55

   

6. Theoretical studies of decomposition kinetics of CF₃CCl₂O radical

   • Hari Ji Singh
   • Bhupesh Kumar Mishra
   • Nand Kishor Gour

   Regular Article 29 October 2009 Pages: 57 - 64

   

7. CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion

   • Yue-Jie Liu
   • Zeng-Xia Zhao
   • Chia-Chung Sun

   Regular Article 06 November 2009 Pages: 65 - 73

   

8. Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms

   • Hui Zhang
   • Gui-ling Zhang
   • Ze-sheng Li

   Regular Article 05 November 2009 Pages: 75 - 82

   

9. Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface

   • Claro Ignacio Sainz-Díaz
   • Misaela Francisco-Márquez
   • Annik Vivier-Bunge

   Regular Article Open access 07 November 2009 Pages: 83 - 95

   

10. Revised relativistic basis sets for the 5d elements Hf–Hg

    • Kenneth G. Dyall
    • Andre S. P. Gomes

    Letter 20 December 2009 Pages: 97 - 100