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