Introduction to the ECCC8 Proceedings Issue of Theoretical Chemistry Accounts Robert Q. TopperWalter M.F. Fabian Introduction Pages: 169 - 169
Computational insight into the effect of C(19) substituents on [1,7]-hydrogen shift in previtamin D Olga DmitrenkoRobert D. BachWolfgang Reischl Regular article Pages: 170 - 175
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 KóňaPavol ZahradníkWalter M.F. Fabian Regular article Pages: 176 - 181
A DFT study of pyramidalized alkenes: 7-oxasesquinorbornenes and 7,7′-dioxasesquinorbornenes Davor MargetićRonlad N. WarrenerZoran Glasovac Regular article Pages: 182 - 189
Adsorption of NH3, NO2 and NO on copper-aluminate catalyst: an ab initio density functional study Xilin YinHuanmei HanAkira Miyamoto Regular article Pages: 190 - 194
Heteroelectrocyclic reactions of 3-acyl-4-azido heterocycles: ab initio and density functional calculations on 3-azido-propenal as a model system J. KalcherW. M. F. Fabian Regular Article Pages: 195 - 199
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. GreenwoodMikael Begtrup Regular article Pages: 200 - 205
Aconityl-derived polymers for biomedical applications. Modeling study of cis–trans isomerisation Mire ZlohElisabeth DinandSteve Brocchini Regular article Pages: 206 - 212
Accuracy assessment of semiempirical molecular electrostatic potential of proteins Victor M. AnisimovNikolay AnikinAlexey Andreyev Regular article Pages: 213 - 219
Molecular dynamics study of the tautomeric equilibrium in the 4-nitro- and 2,4,6-trichloro derivatives of 2-(N,N-dialkyloaminomethyl)phenol A. FedorowiczA. KollJ. Mavri Regular article Pages: 220 - 228
Atom-type description language: a universal language to recognize atom types implemented in the VEGA program A. PedrettiL. VillaG. Vistoli Regular Article Pages: 229 - 232
Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene R. Q. TopperK. ChungL. H. Chan Regular Article Pages: 233 - 238
