Accurate computational thermochemistry from explicitly correlated coupled-cluster theory Wim KlopperRafał A. BachorzDavid P. Tew Feature Article 07 March 2010 Pages: 289 - 304
Fluorene-based oligomers as red light-emitting materials: a density functional theory study Xue-Feng RenAi-Min RenJi-Kang Feng Feature Article 13 March 2010 Pages: 305 - 314
Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond Yan ZhangHai Lin Regular Article 06 December 2009 Pages: 315 - 322
A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system Nabamita PanjaTapan K. GhantyPrasanta K. Nandi Regular Article 25 November 2009 Pages: 323 - 337
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
Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole Ruifa JinJingping ZhangLizhu Hao Regular Article 22 November 2009 Pages: 351 - 360
Theoretical design study on photophysical property of the B–N derivatives for OLED applications Lu-Yi ZouZi-Long ZhangJi-Kang Feng Regular Article 19 November 2009 Pages: 361 - 369
The optimum contraction of basis sets for calculating spin–spin coupling constants Frank Jensen Regular Article 28 November 2009 Pages: 371 - 382
Note on the electron–electron counterbalance hole Toshikatsu KogaHisashi Matsuyama Letter 27 June 2010 Pages: 383 - 385
