Concepedia

Insights into the active sites and catalytic mechanism of oxidative esterification of 5-hydroxymethylfurfural by metal-organic frameworks-derived N-doped carbon

Yunchao Feng, Wenlong Jia, Guihua Yan, Xianhai Zeng, Jonathan Sperry, Binbin Xu, Yong Sun, Xing Tang, Tingzhou Lei, Lu Lin

Journal of Catalysis · 2019 · 85 citations · 43 references

References

43

Generalized Gradient Approximation Made Simple

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

Natural Sciences, Chemistry, Physics +16

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

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

Special points for Brillouin-zone integrations

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

Natural Sciences, Physics, Computational Electromagnetics +6

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

Natural Sciences, Materials Science, Physics +17