Reduced-size representations of high-quality atomic densities. The hybrid Gaussian–exponential case E. FranciscoL. PueyoA. Martín Pendás OriginalPaper 06 March 2004 Pages: 113 - 123
The expansion of hydrogen states in Gaussian orbitals Vebjørn BakkenTrygve Helgaker OriginalPaper 06 May 2004 Pages: 124 - 134
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? II: Second hyperpolarizability of H2O, CH4 and NH3 according to the TDHF theory U. T. LamannaC. GuidottiS. Bruzzone OriginalPaper 21 June 2004 Pages: 135 - 140
Method for evaluation of density functional integrals in molecular calculations Qiuping BianJames D. Talman OriginalPaper 08 June 2004 Pages: 141 - 144
The influence of simulation conditions in molecular dynamics investigations of model β-sheet peptides Luca MonticelliGiorgio Colombo OriginalPaper 29 April 2004 Pages: 145 - 157
A scheme for the economical use of numerical basis sets in calculations with SIESTA R. Q. ZhangQ. Z. ZhangM. W. Zhao OriginalPaper 16 June 2004 Pages: 158 - 162
Development and optimisation of a novel genetic algorithm for studying model protein folding Graham A. CoxThomas V. Mortimer-JonesRoy L. Johnston OriginalPaper 29 June 2004 Pages: 163 - 178