1. Introduction to the ECCC8 Proceedings Issue of Theoretical Chemistry Accounts

   • Robert Q. Topper
   • Walter M.F. Fabian

   Introduction Pages: 169 - 169

2. Computational insight into the effect of C(19) substituents on [1,7]-hydrogen shift in previtamin D

   • Olga Dmitrenko
   • Robert D. Bach
   • Wolfgang Reischl

   Regular article Pages: 170 - 175

3. Ab initio and density functional theory studies on the mechanism of nucleophilic vinylic substitution of 4H-pyran-4-one and 2-methyl-4H-pyran-4-one with ammonia

   • Juraj Kóňa
   • Pavol Zahradník
   • Walter M.F. Fabian

   Regular article Pages: 176 - 181

4. A DFT study of pyramidalized alkenes: 7-oxasesquinorbornenes and 7,7′-dioxasesquinorbornenes

   • Davor Margetić
   • Ronlad N. Warrener
   • Zoran Glasovac

   Regular article Pages: 182 - 189

5. Adsorption of NH₃, NO₂ and NO on copper-aluminate catalyst: an ab initio density functional study

   • Xilin Yin
   • Huanmei Han
   • Akira Miyamoto

   Regular article Pages: 190 - 194

6. Heteroelectrocyclic reactions of 3-acyl-4-azido heterocycles: ab initio and density functional calculations on 3-azido-propenal as a model system

   • J. Kalcher
   • W. M. F. Fabian

   Regular Article Pages: 195 - 199

7. Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition–elimination mechanism by ab initio calculations in gas phase and water

   • Jeremy R. Greenwood
   • Mikael Begtrup

   Regular article Pages: 200 - 205

8. Aconityl-derived polymers for biomedical applications. Modeling study of cis–trans isomerisation

   • Mire Zloh
   • Elisabeth Dinand
   • Steve Brocchini

   Regular article Pages: 206 - 212

9. Accuracy assessment of semiempirical molecular electrostatic potential of proteins

   • Victor M. Anisimov
   • Nikolay Anikin
   • Alexey Andreyev

   Regular article Pages: 213 - 219

10. Molecular dynamics study of the tautomeric equilibrium in the 4-nitro- and 2,4,6-trichloro derivatives of 2-(N,N-dialkyloaminomethyl)phenol

    • A. Fedorowicz
    • A. Koll
    • J. Mavri

    Regular article Pages: 220 - 228

11. Atom-type description language: a universal language to recognize atom types implemented in the VEGA program

    • A. Pedretti
    • L. Villa
    • G. Vistoli

    Regular Article Pages: 229 - 232

12. Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene

    • R. Q. Topper
    • K. Chung
    • L. H. Chan

    Regular Article Pages: 233 - 238