activity
20052010
most citedFrom electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

114 citations · 238 across the 6 of their papers we have counts for

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cond-mat.mtrl-sci2006★ 23 cited

Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces

Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist

Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-deri…