Modeling of the mechanism of nucleophilic aromatic substitution of fungicide chlorothalonil by glutathione Anthony C. ArvanitesDonald W. Boerth Original Paper 21 July 2001 Pages: 245 - 256
The role of lone pair and dipolar interactions in the non-planarity of 1,3-dioxolane and 1,3-dioxole Vernon G. S. Box Original Paper Pages: 193 - 200
Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study Mariano C. González-LebreroAdrián G. TurjanskiDarío A. Estrin Original Paper Pages: 201 - 206
Structure and adsorption properties of MoO3: insights from periodic density functional calculations Xilin YinHuanmei HanAkira Miyamoto Original Paper Pages: 207 - 215
F 2-defect-based model for latent image formation and interactions of O, O– and O2– adsorbates at AgCl and AgBr (001) surfaces: DFT calculations Ahmed S. ShalabiKhalid M. Eid Original Paper Pages: 216 - 222
Three-dimensional quantitative structure–activity relationship study on paullones as CDK inhibitors using CoMSIA and CoMFA Lili ZhuTingjun HouXiaojie Xu Original Paper Pages: 223 - 230
Pharmacophore model for antiepileptic drugs acting on sodium channels Silvina M. TassoLuis E. Bruno-BlanchGuillermina L. Estiú Original Paper Pages: 231 - 239
Molecular mechanics (MM3) study of the conformations of ethyl esters of diastereoisomeric 3-substituted 4,4,4-trichloro-2-cyano-butanoic acids Petko M. IvanovMargarita P. MladenovaCarlos Jaime Original Paper Pages: 240 - 244
A computational approach to the polymerizabilities of diallylamines Nurcan Şenyurt TüzünViktorya AviyenteNilsun İ nce Original Paper Pages: 257 - 264
Structural basis of stereoselectivity in Candida rugosa lipase-catalyzed hydrolysis of secondary alcohols Tanja SchulzRolf D. SchmidJürgen Pleiss Original Paper Pages: 265 - 270
Valence bond and molecular orbital studies of three N2O isomers, and valence bond representations for some azide decompositions Richard D. HarcourtFeng WangThomas M. Klapötke Original Paper Pages: 271 - 277
Modeling of the informational field of molecules Victor E. Kuz'minLudmila N. OgnichenkoAnatoly G. Artemenko Original Paper Pages: 278 - 285