1. On convergence of the normalized elimination of the small component (NESC) method

   • Michael Filatov
   • Kenneth G. Dyall

   Regular Article 24 August 2006 Pages: 333 - 338

2. Graphs to chemical structures 5. Combinatorial enumeration of centroidal and bicentroidal three-dimensional trees as stereochemical models of alkanes

   • Shinsaku Fujita

   Regular Article 07 September 2006 Pages: 339 - 351

3. Graphs to chemical structures. 4: Combinatorial enumeration of planted three-dimensional trees as stereochemical models of monosubstituted alkanes

   • Shinsaku Fujita

   Regular Article 07 September 2006 Pages: 353 - 370

4. Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem

   • Paul W. Ayers
   • Junia Melin

   Regular Article 23 September 2006 Pages: 371 - 381

5. Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical

   • Titus V. Albu
   • Saravanan Swaminathan

   Regular Article 26 September 2006 Pages: 383 - 395

6. A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs

   • Kiyoshi Tanaka
   • Yuji Mochizuki
   • Hiroaki Tokiwa

   Regular Article 06 October 2006 Pages: 397 - 405

7. Electronic structures of 4d transition metal monoxides by density functional theory

   • P. Song
   • W. Guan
   • L. K. Yan

   Regular Article 19 September 2006 Pages: 407 - 415

8. Atomic radical—molecule reactions F +  CH₃C≡CH: mechanistic study

   • Ji-Lai Li
   • Cai-Yun Geng
   • Chia-Chung Sun

   Regular Article 19 September 2006 Pages: 417 - 429

9. Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn²⁺ complexes

   • A. Suwattanamala
   • A. L. Magalhães
   • J. A. N. F. Gomes

   Regular Article 03 November 2006 Pages: 431 - 440

10. Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution

    • Anders Öhrn
    • Gunnar Karlström

    Regular Article Open access 18 October 2006 Pages: 441 - 449

11. A density functional study of the SERS spectra of pyridine adsorbed on silver clusters

    • Gianni Cardini
    • Maurizio Muniz-Miranda
    • Vincenzo Schettino

    Regular Article 31 October 2006 Pages: 451 - 458

12. Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004)

    • Kenneth G. Dyall

    Book Review 12 August 2006 Pages: 459 - 460

13. Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets

    • Anselm H. C. Horn
    • Jr-Hung Lin
    • Timothy Clark

    Erratum 10 October 2006 Pages: 461 - 465