Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution Oscar N. VenturaAgustí LledósJacopo Tomasi OriginalPaper Pages: 175 - 195
A modification of Koopmans' theorem by imposition of the virial theorem in molecules Rogério CustodioYuji Takahata OriginalPaper Pages: 197 - 205
On the non-additivity of the basis set superposition error and how to prevent its appearance István Mayer OriginalPaper Pages: 207 - 210
CNDO-S2—a semiempirical SCF MO method for transition metal organometallics Michael J. FilatovOleg V. GritsenkoGeorge M. Zhidomirov OriginalPaper Pages: 211 - 222
MNDO calculations of systems containing hydrogen bonds Alexander A. VoityukAndrey A. Bliznyuk OriginalPaper Pages: 223 - 228
Isoelectronic changes in X-alpha theory using a Z-transition state approach Venugopal K. Krishna KumarKali D. Sen OriginalPaper Pages: 229 - 232