Diels–Alder reactivity of benzannulated isobenzofurans as assessed by density functional theory Davor MargetićRonald N. WarrenerPeter W. Dibble Original Paper 13 January 2004 Pages: 87 - 93
A computational approach to the synthesis of dirithromycin Dilek DuranViktorya AviyenteCanan Baysal Original Paper 13 January 2004 Pages: 94 - 101
Usefulness of graphical invariants in quantitative structure–activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type Manish C. BagchiBhim C. MaitiSubhash C. Basak Original Paper 23 December 2003 Pages: 102 - 111
Binding affinity of hydroxamate inhibitors of matrix metalloproteinase-2 Wei ZhangTing-Jun HouXiao Jie Xu Original Paper 21 February 2004 Pages: 112 - 120
Decomposition mechanism of 3-N-morpholinosydnonimine (SIN-1)—a density functional study on intrinsic structures and reactivities Roy U. Rojas Wahl Original Paper 02 March 2004 Pages: 121 - 129
Functional prediction of a T-DNA tagged gene of Arabidopsis thaliana by in silico analysis Maria SvenssonDan LundhAbul Mandal Original Paper 07 February 2004 Pages: 130 - 138
Quantitative structure–activity relationships of α1 adrenergic antagonists Slavica EricTomaz SolmajerDanica Agbaba Original Paper 03 March 2004 Pages: 139 - 150
Hydrogen bonding interactions in E- or Z-2-phenyl-3-(X’-pyridyl)propenoic acid (X=2, 3 or 4) assemblies—a molecular modeling study József CsehiIstván Pálinkó Original Paper 11 February 2004 Pages: 151 - 154
Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements James J. P. Stewart Original Paper 02 March 2004 Pages: 155 - 164