A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. ...
A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), $\mathrm{Cu}{}_{3}$Pt(111), and some ...
We present ab initio density functional calculations within the generalized gradient approximation for ${\mathrm{H}}_{2}$ dissociating over Cu(111). The minimum barrier for diss...
The barrier for dissociative adsorption of ${\mathrm{H}}_{2}$ on Al(110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier ...
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