Concepedia

First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces

F. Bouamra, A. Boumeddiene, Michel Rérat, H. Belkhir

Applied Surface Science · 2012 · 23 citations · 17 references

DOI

Concepts

References

17

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

, , +17

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

Anton Kokalj · Computational Materials Science · 2003 · 1.9K citations

, , +16