Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set C. P. KellyC. J. CramerD. G. Truhlar OriginalPaper 27 January 2005 Pages: 133 - 151
Towards a complete basis set limit of Hartree–Fock method: correlation-consistent versus polarized-consistent basis sets Shant ShahbazianMansour Zahedi OriginalPaper 02 April 2005 Pages: 152 - 160
Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone N. R. DhumalA. V. TodkaryS. P. Gejji OriginalPaper 29 January 2005 Pages: 161 - 166
Molecular electrostatic potentials and electron densities in azatriprismanes and nitroazatriprismanes S. P. GejjiK. A. Joshi OriginalPaper 29 January 2005 Pages: 167 - 177
Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations Milton Medeiros OriginalPaper 28 January 2005 Pages: 178 - 182
Average electron momenta in many-electron atoms T. Koga OriginalPaper 29 January 2005 Pages: 183 - 186
On the accuracy of numerical Hartree–Fock energies Frank Jensen OriginalPaper 28 January 2005 Pages: 187 - 190
Self-interaction correction and isotropic hyperfine parameter of light atoms Diana GuenzburgerD.E. EllisJoice Terra OriginalPaper 18 March 2005 Pages: 191 - 196