1. Time-dependent density functional theory study on electronic and spectroscopic properties for Ph₂Bq and its complexes

   • Y. L. Teng
   • Y. H. Kan
   • R. S. Wang

   Regular Article 13 July 2006 Pages: 1 - 5

2. Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution

   • Roman F. Nalewajski
   • Elżbieta Broniatowska

   Regular Article 30 May 2006 Pages: 7 - 27

3. Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes

   • Alexander Schnurpfeil
   • Martin Albrecht

   Regular Article 11 May 2006 Pages: 29 - 39

4. Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders

   • Carsten Müller
   • Heinz-Jürgen Flad
   • Joachim Reinhold

   Regular Article 22 June 2006 Pages: 41 - 48

5. Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) Methods

   • Hai-Tao Yu

   Regular Article 22 June 2006 Pages: 49 - 56

6. CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes

   • Daniel Glossman-Mitnik

   Regular Article 06 May 2006 Pages: 57 - 68

7. Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules

   • Liat Pele
   • Brina Brauer
   • R. Benny Gerber

   Regular Article 30 June 2006 Pages: 69 - 72

8. An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water

   • George S. Fanourgakis
   • Vinod Tipparaju
   • Sotiris S. Xantheas

   Regular Article Open access 13 July 2006 Pages: 73 - 84

9. Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field Performance

   • Itziar Maestre
   • Ivan Beà
   • Carlos Jaime

   Regular Article 22 June 2006 Pages: 85 - 97

10. Unravelling Hot Spots: a comprehensive computational mutagenesis study

    • Irina S. Moreira
    • Pedro A. Fernandes
    • Maria J. Ramos

    Regular Article 11 July 2006 Pages: 99 - 113

11. Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory

    • C. Yao
    • W. Guan
    • Z. J. Wu

    Regular Article 22 June 2006 Pages: 115 - 122

12. Multipole analysis of electron repulsion energies in many-electron atoms

    • Toshikatsu Koga
    • Hisashi Matsuyama

    Regular Article 11 July 2006 Pages: 123 - 126

13. Ionic liquid-alkane association in dilute solutions

    • Alain Berthod
    • John J. Kozak
    • Daniel W. Armstrong

    Regular Article 13 July 2006 Pages: 127 - 135

14. Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

    • Suehiro Iwata
    • Takeshi Nagata

    Regular Article 26 September 2006 Pages: 137 - 144

15. Isomerization reactions of RSNO (R=H, C _n H_2n+1 n≤ 4)

    • Chin-Hung Lai
    • Elise Y. Li
    • Pi-Tai Chou

    Regular Article 23 August 2006 Pages: 145 - 152

16. An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families

    • Shant Shahbazian
    • Rohoullah Firouzi
    • Mansour Zahedi

    Regular Article 19 August 2006 Pages: 153 - 161

17. Initial anticrossing between Stark manifold n and n+1 in Na

    • Yong Li

    Regular Article 03 August 2006 Pages: 163 - 165

18. Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach

    • B. Prathab
    • T. M. Aminabhavi
    • V. Subramanian

    Regular Article 29 July 2006 Pages: 167 - 169

19. Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism

    • Sérgio Filipe Sousa
    • Pedro Alexandrino Fernandes
    • Maria João Ramos

    Regular Article 06 October 2006 Pages: 171 - 181