Concepedia

The local adsorption geometry of CH3 and NH3 on Cu(): a density functional theory study

J. Robinson, D.P. Woodruff

Surface Science · 2002 · 40 citations · 21 references

DOI

Concepts

References

21

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

, , +16

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

, , +17

On the nature of the bonding of lone pair ligands to a transition metal

Paul S. Bagus, Klaus Hermann, Charles W. Bauschlicher · The Journal of Chemical Physics · 1984 · 355 citations

, , +16

Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)

Ramchandra M. Watwe, H.S. Bengaard, J.R. Rostrup-Nielsen et al. · Journal of Catalysis · 2000 · 204 citations

, , +11

Bonding and coupling of C1 fragments on metal surfaces

Chong Zheng, Yitzhak Apeloig, Roald Hoffmann · Journal of the American Chemical Society · 1988 · 185 citations

, , +13