Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked Zhifeng PuQian-shu LiHenry F. Schaefer III Feature article 19 August 2009 Pages: 151 - 159
A potential energy surface survey of OB6: global minima and isomerization stability Chang-bin ShaoLin JinYi-hong Ding Regular Article 10 June 2009 Pages: 161 - 167
Ab initio excited states calculations of Kr 3 + , probing semi-empirical modelling Petr MilkoRené KalusFlorent Xavier Gadéa Regular Article 23 June 2009 Pages: 169 - 178
DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Weihua ZhuXiaowen ZhangHeming Xiao Regular Article 18 June 2009 Pages: 179 - 186
A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin–spin coupling constants Ibon AlkortaJanet E. Del BeneManuel Yáñez Regular Article 27 June 2009 Pages: 187 - 195
Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A Manuel MontenegroMireia Garcia-VilocaJosé M. Lluch Regular Article 04 July 2009 Pages: 197 - 215
Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111) Francesco BuonocoreAndrea di Matteo Regular Article 04 July 2009 Pages: 217 - 223
Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives Ruifa JinJingping Zhang Regular Article 05 July 2009 Pages: 225 - 234
A theoretical study about the structural, electronic and spectroscopic properties of the ground and singlet excited states of curcuminoidic core Enrico BenassiFerdinando Spagnolo Regular Article 18 July 2009 Pages: 235 - 250
A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex Steven VancoillieKristine Pierloot Regular Article 24 July 2009 Pages: 251 - 259
Structure–activity relationship of nitrosating agents in the nitrosation reactions of ammonia: a theoretical study Yong Dong LiuRu Gang Zhong Regular Article 25 July 2009 Pages: 261 - 268
First-principles determination of molecular conformations of indolizidine (−)-235B′ in solution Fang ZhengLinda P. DwoskinChang-Guo Zhan Regular Article 28 July 2009 Pages: 269 - 278
How critical fluctuations influence adsorption properties of a van der Waals fluid onto a spherical colloidal particle Shiqi Zhou Regular Article 29 July 2009 Pages: 279 - 294
The electronegativity scale of Allred and Rochow: revisited Dulal Chandra GhoshTanmoy ChakrabortyBhabatosh Mandal Regular Article 24 July 2009 Pages: 295 - 301