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 ...
To date, copper is the only heterogeneous catalyst that has shown a propensity to produce valuable hydrocarbons and alcohols, such as ethylene and ethanol, from electrochemical ...
Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic oxygen reduction reaction (ORR) activity of materials has not improved significantly o...
h-index: Number of publications with at least h citations each.