Concepedia

Design of frustrated Lewis pair in defective TiO2 for photocatalytic non-oxidative methane coupling

Jiayu Ma, Qingqing Zhang, Ziyu Chen, Kai Kang, Lihan Pan, Shiqun Wu, Chen Chen, Zhiqin Wu, Jinlong Zhang, Lingzhi Wang

Chem Catalysis · 2022 · 37 citations · 56 references

DOI

Concepts

References

56

Generalized Gradient Approximation Made Simple

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

, , +16

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17