We have used the density functional ab initio method to conduct investigations on the effects of an applied electric field on the chemisorption bonds of adsorbate-surface systems, and on the reactivity of a gas phase ...

We have used the density functional ab initio method to study the reactivity of small clusters (ammonia reacting with GaAs clusters), and the effects of electric field on adatom-surface interactions (H and Al adsorbed on ...