1. The 65th birthday of Karl Jug

   • A.M. Köster
   • T. Bredow

   OriginalPaper 13 September 2005 Pages: 1 - 1

2. Karl Jug's 65th birthday

   • Thomas Bredow
   • Joachim Heidberg

   OriginalPaper 31 August 2005 Pages: 2 - 3

3. Reduced communication channels of molecular fragments and their entropy/information bond indices

   • Roman F. Nalewajski

   OriginalPaper 12 July 2005 Pages: 4 - 18

4. Wannier-type atomic orbitals for periodic systems

   • R. A. Evarestov
   • D.E. Usvyat
   • V. P. Smirnov

   OriginalPaper 03 May 2005 Pages: 19 - 28

5. A DFT study on the hydrated V₂O₅-TiO₂-anatase catalyst: stability of monomeric species

   • Mònica Calatayud
   • Basma Mguig
   • Christian Minot

   OriginalPaper 23 May 2005 Pages: 29 - 37

6. About the Mulliken electronegativity in DFT

   • Mihai V. Putz
   • Nino Russo
   • Emilia Sicilia

   OriginalPaper 31 May 2005 Pages: 38 - 45

7. Stochastic resonance in circadian rhythms

   • K. Sriram
   • M.S. Gopinathan

   OriginalPaper 10 May 2005 Pages: 46 - 51

8. NO adsorption on the stoichiometric and reduced SnO₂(110) surface

   • Thomas Bredow
   • Gianfranco Pacchioni

   OriginalPaper 13 May 2005 Pages: 52 - 59

9. Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V₂O₃(0001) surface

   • C. Kolczewski
   • K. Hermann

   OriginalPaper 08 July 2005 Pages: 60 - 67

10. DFT ×TB − a unified quantum-mechanical hybrid method

    • Hélio A. Duarte
    • Thomas Heine
    • Gotthard Seifert

    OriginalPaper 12 May 2005 Pages: 68 - 75

11. Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes

    • Gerrit Moritz
    • Markus Reiher
    • Bernd Artur Hess

    OriginalPaper 14 July 2005 Pages: 76 - 83

12. Generic implementation of semi-analytical CI gradients for NDDO-type methods

    • S. Patchkovskii
    • A. Koslowski
    • W. Thiel

    OriginalPaper 14 July 2005 Pages: 84 - 89

13. Spectroscopic identification of adsorption properties of Zn²⁺ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions

    • G.M. Zhidomirov
    • A.A. Shubin
    • R.A. van Santen

    OriginalPaper 12 May 2005 Pages: 90 - 96

14. Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds

    • M.B. Darkhovskii
    • A.V. Soudackov
    • A.L. Tchougréeff

    OriginalPaper 18 July 2005 Pages: 97 - 109

15. Entanglement and phase

    • Thomas Krüger

    OriginalPaper 05 May 2005 Pages: 110 - 114

16. Dissociation, solvation, and dynamics of HBr in small water clusters

    • A. Goursot
    • G. Fischer
    • D. R. Salahub

    OriginalPaper 23 May 2005 Pages: 115 - 123

17. Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis

    • K.D. Sen
    • F. Javier Luque

    OriginalPaper 15 June 2005 Pages: 124 - 128

18. Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies

    • Amitava Pramanik
    • Rashmi P. Kalagi
    • Shridhar R. Gadre

    OriginalPaper 13 September 2005 Pages: 129 - 136

19. First principle σ-π energy separation

    • G. Geudtner
    • Z. Gómez-Sandoval
    • P. Calaminici

    OriginalPaper 24 May 2005 Pages: 137 - 144

20. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals

    • M. Krack

    OriginalPaper 25 May 2005 Pages: 145 - 152

21. Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix

    • M. Makowska-Janusik
    • H. Reis
    • I.G. Economou

    OriginalPaper 30 May 2005 Pages: 153 - 158

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

    • A.H.C. Horn
    • Jr-H. Lin
    • T. Clark

    OriginalPaper 15 July 2005 Pages: 159 - 168

23. Some answers to frequently asked questions about the distortive tendencies of π-electronic system

    • P.C. Hiberty
    • S. Shaik

    OriginalPaper 31 May 2005 Pages: 169 - 181

24. Stationary points on the energy hypersurface of the reaction O₃ + H^•→ [^•O₃H]* ⇆ O₂ + ^•OH and thermodynamic functions of ^•O₃H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory

    • W. M. F. Fabian
    • J. Kalcher
    • R. Janoschek

    OriginalPaper 13 September 2005 Pages: 182 - 188

25. An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid

    • N.R. Jena
    • P.C. Mishra

    OriginalPaper 28 May 2005 Pages: 189 - 199

26. Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules

    • P.K. Nandi
    • K. Mandal
    • T. Kar

    OriginalPaper 14 July 2005 Pages: 200 - 207

27. Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures

    • R. Ponec

    OriginalPaper 25 May 2005 Pages: 208 - 212

28. Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P₅ and cyclo-As₅ ligands

    • E. J. Padma Malar

    OriginalPaper 12 May 2005 Pages: 213 - 221

29. On the origin of Baeyer strain in molecules – an ab initio and DFT analysis

    • D. Barić
    • Z. B. Maksić

    OriginalPaper 30 May 2005 Pages: 222 - 228

30. How π-electron delocalisation reflects replacement of H⁺ with Li⁺ in variously substituted malonaldehydes

    • T.M. Krygowski
    • J.E. Zachara

    OriginalPaper 15 June 2005 Pages: 229 - 234

31. Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides

    • Nurbosyn U. Zhanpeisov
    • Masakazu Anpo

    OriginalPaper 17 June 2005 Pages: 235 - 241

32. MSINDO study of water adsorption on NiO surfaces

    • D. J. Simpson
    • T. Bredow
    • A. R. Gerson

    OriginalPaper 07 July 2005 Pages: 242 - 252