End-substitution effect on the geometry and electronic structure of oligoheterocyclics Gui-Ling ZhangHui ZhangZe-Sheng Li Regular Article 11 June 2008 Pages: 109 - 122
Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes Jian-Po ZhangXin ZhouAu-Chin Tang Regular Article 21 May 2008 Pages: 123 - 134
Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters Mehdi D. EsrafiliHadi BehzadiNasser L. Hadipour Regular Article 31 May 2008 Pages: 135 - 146
Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution T. Andrade-FilhoHardiney S. MartinsJordan Del Nero Regular Article 30 May 2008 Pages: 147 - 153
Theoretical studies of the spectroscopic properties of blue emitting iridium complexes Tao LiuBao-Hui XiaHong-Xing Zhang Regular Article 11 June 2008 Pages: 155 - 164
Theoretical study of spectroscopic parameters of alkali -Al and alkaline earth-Al dimers Jianchuan WangDeming ZhaiYuanping Feng Regular Article 04 July 2008 Pages: 165 - 172
ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes Thiago C. F. GomesJoão Viçozo da Silva Jr.Roy E. Bruns Regular Article 15 July 2008 Pages: 173 - 179
Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg Fernando BlancoMohammad SolimannejadJose Elguero Regular Article 23 July 2008 Pages: 181 - 186
An exponential multi-reference wavefunction ansatz: connectivity analysis and application to N2 Michael Hanrath Regular Article 30 July 2008 Pages: 187 - 195
Prediction of NMR order parameters in proteins using weighted protein contact-number model Shao-Wei HuangChien-Hua ShihJenn-Kang Hwang Regular Article 01 August 2008 Pages: 197 - 200
DFT and ab initio study on the reaction mechanism of CH2SH + O2 Yi-Zhen TangYa-Ru PanRong-Shun Wang Regular Article 05 August 2008 Pages: 201 - 207
Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms Cristina Fenollar-FerrerJuan FrauFrancisco Muñoz Overview 23 July 2008 Pages: 209 - 218