**ATP Kinase** |
*Ab initio* molecular simulation of a kinase
reaction |

**Large carbon rings
** |
Density Functional Calculation of large Carbon Rings. |

**Soliton
dynamics in Polyacetylene** |
*Ab initio* molecular dynamics
simulation of soliton movement in pure and defective polyacetylene |

**C**_{20} clusters |
*Ab initio* calculations of
various C_{20} isomers |

**Carbon
Rings** |
LDA calculations of large
carbon rings |

**Boron
Clusters** |
LDA calculations of small
boron clusters |

**Lithium clusters** |
LDA calculations of
Li_{N} (N=2-140) clusters |