1. End-substitution effect on the geometry and electronic structure of oligoheterocyclics

   • Gui-Ling Zhang
   • Hui Zhang
   • Ze-Sheng Li

   Regular Article 11 June 2008 Pages: 109 - 122

2. Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes

   • Jian-Po Zhang
   • Xin Zhou
   • Au-Chin Tang

   Regular Article 21 May 2008 Pages: 123 - 134

3. Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters

   • Mehdi D. Esrafili
   • Hadi Behzadi
   • Nasser L. Hadipour

   Regular Article 31 May 2008 Pages: 135 - 146

4. Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution

   • T. Andrade-Filho
   • Hardiney S. Martins
   • Jordan Del Nero

   Regular Article 30 May 2008 Pages: 147 - 153

5. Theoretical studies of the spectroscopic properties of blue emitting iridium complexes

   • Tao Liu
   • Bao-Hui Xia
   • Hong-Xing Zhang

   Regular Article 11 June 2008 Pages: 155 - 164

6. Theoretical study of spectroscopic parameters of alkali -Al and alkaline earth-Al dimers

   • Jianchuan Wang
   • Deming Zhai
   • Yuanping Feng

   Regular Article 04 July 2008 Pages: 165 - 172

7. ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes

   • Thiago C. F. Gomes
   • João Viçozo da Silva Jr.
   • Roy E. Bruns

   Regular Article 15 July 2008 Pages: 173 - 179

8. Inverse hydrogen bonds between XeH₂ and hydride and fluoride derivatives of Li, Be, Na and Mg

   • Fernando Blanco
   • Mohammad Solimannejad
   • Jose Elguero

   Regular Article 23 July 2008 Pages: 181 - 186

9. An exponential multi-reference wavefunction ansatz: connectivity analysis and application to N₂

   • Michael Hanrath

   Regular Article 30 July 2008 Pages: 187 - 195

10. Prediction of NMR order parameters in proteins using weighted protein contact-number model

    • Shao-Wei Huang
    • Chien-Hua Shih
    • Jenn-Kang Hwang

    Regular Article 01 August 2008 Pages: 197 - 200

11. DFT and ab initio study on the reaction mechanism of CH₂SH + O₂

    • Yi-Zhen Tang
    • Ya-Ru Pan
    • Rong-Shun Wang

    Regular Article 05 August 2008 Pages: 201 - 207

12. Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms

    • Cristina Fenollar-Ferrer
    • Juan Frau
    • Francisco Muñoz

    Overview 23 July 2008 Pages: 209 - 218