Concepedia

Reveal Brønsted–Evans–Polanyi relation and attack mechanisms of reactive oxygen species for photocatalytic H2O2 production

Jun Luo, Changzheng Fan, Lin Tang, Yani Liu, Zhixuan Gong, Tangshan Wu, Xinlan Zhen, Chengyang Feng, Haopeng Feng, Lingling Wang,

Applied Catalysis B: Environmental · 2021 · 97 citations · 54 references

DOI

Concepts

References

54

Generalized Gradient Approximation Made Simple

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

, , +16

Projector augmented-wave method

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

, , +17

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

VMD: Visual molecular dynamics

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

, , +12

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