| 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 |
| C20 clusters |
Ab initio calculations of
various C20 isomers |
| Carbon
Rings |
LDA calculations of large
carbon rings |
| Boron
Clusters |
LDA calculations of small
boron clusters |
| Lithium clusters |
LDA calculations of
LiN (N=2-140) clusters |