1. Assignment of the First Photoelectron Band of CH₃CHBr(X²A) Using Ab-initio and Density Functional Theory (DFT) Computational Calculations

   • M. H. N. Zamanpour
   • G. Ebrahimzadeh

   Regular Article 12 April 2006 Pages: 343 - 347

2. On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes

   • Alexander V. Nemukhin
   • Igor A. Topol
   • Stanley K. Burt

   Regular Article 10 December 2005 Pages: 348 - 353

3. Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions

   • K. Doll
   • R. Dovesi
   • R. Orlando

   Regular Article 17 December 2005 Pages: 354 - 360

4. Structural and Electronic Characterization of Antioxidants from Marine Organisms

   • Marcella Belcastro
   • Tiziana Marino
   • Marirosa Toscano

   Regular Article 04 February 2006 Pages: 361 - 369

5. Information Theory, the Shape Function, and the Hirshfeld Atom

   • Paul W. Ayers

   Regular Article 17 February 2006 Pages: 370 - 378

6. Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces

   • G. Berthier
   • R. Savinelli
   • I. Ciofini

   Regular Article 04 February 2006 Pages: 379 - 384

7. Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method

   • Hui Li
   • Mark S. Gordon

   Regular Article 16 February 2006 Pages: 385 - 390

8. Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol

   • Ling Zhang
   • J. Ilja. Siepmann

   Regular Article 17 January 2006 Pages: 391 - 397

9. Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe

   • André Severo Pereira Gomes
   • Rogério Custodio
   • Lucas Visscher

   Regular Article 17 February 2006 Pages: 398 - 409

10. Structure and Stability of Isomers of the Promising Interstellar Molecule PC₃O

    • Yang Liu
    • Xu-Ri Huang
    • Chia-Chung Sun

    Regular Article 01 March 2006 Pages: 410 - 426

11. Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results

    • J. C. Sancho-García
    • A. Karpfen

    Regular Article 22 February 2006 Pages: 427 - 433

12. CO₂ Activation by Zr⁺ and ZrO⁺ in Gas Phase

    • F. Rondinelli
    • N. Russo
    • M. Toscano

    Regular Article 10 March 2006 Pages: 434 - 440

13. Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements

    • Kenneth G. Dyall

    Regular Article 17 March 2006 Pages: 441 - 447

14. The Silicon Carbonyls Revisited: On the Existence of a Planar Si(CO)₄

    • P. Belanzoni
    • G. Giorgi
    • A. Sgamellotti

    Regular Article 04 April 2006 Pages: 448 - 459