Concepedia

Study of the nitric oxide reduction of SCR-NH3 on γFe2O3 catalyst surface with quantum chemistry

Dongdong Ren, Keting Gui, Shaochen Gu, Yuliang Wei

Applied Surface Science · 2019 · 37 citations · 43 references

DOI

Concepts

References

43

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

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, Yue Wang · Physical review. B, Condensed matter · 1996 · 6.8K citations

, , +10

<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17

Andreas Bergner, Michael Dolg, W. Küchle et al. · Molecular Physics · 1993 · 2.8K citations

, , +13

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

, , +12