Vibrational energy relaxation of small molecules and ions in liquids J. L. Skinner Feature Article 24 October 2010 Pages: 147 - 155
Theoretical prediction of ionization/oxidation potentials in conjugated polymers Muhammet E. Köse Regular Article 11 September 2010 Pages: 157 - 164
Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape Shanshan TangJingping Zhang Regular Article 11 September 2010 Pages: 165 - 174
Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms Farnaz Heidar ZadehShant Shahbazian Regular Article 11 September 2010 Pages: 175 - 181
Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CF3CH2X(X=F, Cl) Li WangYuan ZhaoJinglai Zhang Regular Article 14 September 2010 Pages: 183 - 189
Theoretical studies on model reaction pathways of prostaglandin H2 isomerization to prostaglandin D2/E2 Naoto YamaguchiTatsuya NaikiSeiji Mori Regular Article 18 September 2010 Pages: 191 - 206
Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule Hiroto TachikawaHiroshi Kawabata Regular Article 24 September 2010 Pages: 207 - 213
Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study Tao LiuZeng-Xia ZhaoChia-Chung Sun Regular Article 15 October 2010 Pages: 215 - 222
On the efficient calculation of the quantum properties (dipolar moments) of the molecular heteroatomic (nitrogen) polycyclic aromatic hydrocarbons José Ramón Álvarez-Collado Regular Article 26 October 2010 Pages: 223 - 229
Influence of temperature, pressure, nanotube’s diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays Sayyed Jalil MahdizadehSayyed Faramarz Tayyari Regular Article 26 October 2010 Pages: 231 - 240
Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability Hong-Liang XuShi-Ling SunZhong-Min Su Regular Article 12 December 2010 Pages: 241 - 248
Theoretical study on the second-order nonlinear optical properties and reorganization energy of silafluorenes and spirobisilafluorenes derivatives Yanling SiGuochun Yang Regular Article 03 November 2010 Pages: 249 - 256
Charge transport and electronic properties of N-heteroquinones: quadruple weak hydrogen bonds and strong π–π stacking interactions Guochun YangYanling SiZhongmin Su Regular Article 11 November 2010 Pages: 257 - 264
Theoretical study of one- and two-photon absorption properties of pyrene derivatives Yang ZhaoJing-Fu GuoJi-Kang Feng Regular Article 17 November 2010 Pages: 265 - 274
