Concepedia

Effect of Ti doping on heterogeneous oxidation of NO over Fe3O4 (1 1 1) surface by H2O2: A density functional study

Zijian Song, Ben Wang, Jie Yu, Chuan Ma, Tao Chen, Wu Yang, Sheng Liu, Lushi Sun

Chemical Engineering Journal · 2018 · 45 citations · 50 references

DOI

Concepts

References

50

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

, , +14

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

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