Structure, epr parameters, and reactivity of organic free radicals from a density functional approach Vincenzo Barone OriginalPaper Pages: 113 - 128
Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory René Fournier OriginalPaper Pages: 129 - 146
Extension of the local-spin-density exchange-correlation approximation to multiplet states A. D. BeckeA. SavinH. Stoll OriginalPaper Pages: 147 - 156
Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6) Cr(CO)2(CX) (X=O, S) complexes E. FuretJ. Weber OriginalPaper Pages: 157 - 167
Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems Franca MeleTzonka MinevaMarirosa Toscano OriginalPaper Pages: 169 - 177
Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions Yuri AbashkinNino RussoMarirosa Toscano OriginalPaper Pages: 179 - 186
Theoretical analysis of the electronic structure and reactivity of the CoP3 core in [(triphos)CoP3] Alessandro BenciniMassimo Di VairaMyriam G. Uytterhoeven OriginalPaper Pages: 187 - 197
Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory Francesco LeljCarlo Adamo OriginalPaper Pages: 199 - 214
Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3− (X=Cl−, Br−) Khalid BellafrouhClaude DaulJacques Weber OriginalPaper Pages: 215 - 224
Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions A. GoursotJ. P. MalrieuD. R. Salahub OriginalPaper Pages: 225 - 236
Ab initio molecular dynamics — Applications to the molecular and solid state physics of phosphorus D. Hohl OriginalPaper Pages: 237 - 248
Computation of oscillator strengths from Kohn-Sham wave functions: the example of small lithium clusters Georges GardetFrançois RogemondHenry Chermette OriginalPaper Pages: 249 - 266
