Concepedia

Insight into CH formation in Fischer–Tropsch synthesis on the hexahedron Co catalyst: Effect of surface structure on the preferential mechanism and existence form

Riguang Zhang, Fu Liu, Qiang Wang, Baojun Wang, Debao Li

Applied Catalysis A General · 2016 · 18 citations · 41 references

DOI

Concepts

References

41

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 1999 · 3.4K citations

, , +16