Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study J. Laxmikanth RaoK. Bhanuprakash Regular Article 27 February 2011 Pages: 131 - 139
Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points Simonetta CavalliDario De Fazio Regular Article 12 March 2011 Pages: 141 - 150
Stability criterion for organic ferromagnetism Masashi Hatanaka Regular Article 29 March 2011 Pages: 151 - 160
The elusive excited states of bithiophene: a CASPT2 detective story Marcin AndrzejakHenryk A. Witek Regular Article Open access 20 March 2011 Pages: 161 - 172
Stereo-dynamics study of O + HCl → OH + Cl reaction on the 3A″, 3A′, and 1A′ states Mei Hua GeYu Jun Zheng Regular Article 17 March 2011 Pages: 173 - 179
Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit Lukáš BučinskýStanislav BiskupičDylan Jayatilaka Regular Article 26 March 2011 Pages: 181 - 197
Computational studies of the interactions of I− and I3 − with TiO2 clusters: implications for dye-sensitized solar cells Abu Md. AsaduzzamanGeorg Schreckenbach Regular Article 24 March 2011 Pages: 199 - 208
On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study Cristina IugaJ. Raul Alvarez-IdaboyAnnik Vivier-Bunge Regular Article 29 March 2011 Pages: 209 - 217
Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene Pablo A. Denis Regular Article 29 March 2011 Pages: 219 - 227
Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents Pin-Wen HuangHui-Ying CaoYa-Yun Ding Regular Article 08 April 2011 Pages: 229 - 234
Atoms in molecules: beyond Born–Oppenheimer paradigm Mohammad GoliShant Shahbazian Regular Article 01 April 2011 Pages: 235 - 245
The influence of thienyl-S,S-dioxidation on the photoluminescence and charge transport properties of dithienothiophenes: a theoretical study Yun GengHaibin LiYi Liao Regular Article 31 March 2011 Pages: 247 - 255
Tuning the electronic structures and optical properties of fluorene-based donor–acceptor copolymers by changing the acceptors: a theoretical study Yanling WangQiang PengBenlin Li Regular Article 09 April 2011 Pages: 257 - 270