1. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

   • Wim Klopper
   • Rafał A. Bachorz
   • David P. Tew

   Feature Article 07 March 2010 Pages: 289 - 304

   

2. Fluorene-based oligomers as red light-emitting materials: a density functional theory study

   • Xue-Feng Ren
   • Ai-Min Ren
   • Ji-Kang Feng

   Feature Article 13 March 2010 Pages: 305 - 314

   

3. Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond

   • Yan Zhang
   • Hai Lin

   Regular Article 06 December 2009 Pages: 315 - 322

4. A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system

   • Nabamita Panja
   • Tapan K. Ghanty
   • Prasanta K. Nandi

   Regular Article 25 November 2009 Pages: 323 - 337

   

5. Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance

   • Marcos Mandado

   Regular Article 22 November 2009 Pages: 339 - 349

   

6. Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole

   • Ruifa Jin
   • Jingping Zhang
   • Lizhu Hao

   Regular Article 22 November 2009 Pages: 351 - 360

   

7. Theoretical design study on photophysical property of the B–N derivatives for OLED applications

   • Lu-Yi Zou
   • Zi-Long Zhang
   • Ji-Kang Feng

   Regular Article 19 November 2009 Pages: 361 - 369

   

8. The optimum contraction of basis sets for calculating spin–spin coupling constants

   • Frank Jensen

   Regular Article 28 November 2009 Pages: 371 - 382

   

9. Note on the electron–electron counterbalance hole

   • Toshikatsu Koga
   • Hisashi Matsuyama

   Letter 27 June 2010 Pages: 383 - 385