Concepedia

Single-atom catalysts based on two-dimensional metalloporphyrin monolayers for electrochemical nitrate reduction to ammonia by first-principles calculations and interpretable machine learning

Zongpeng Ding, YuShan Pang, Aling Ma, Zhiyi Liu, Zhenzhen Wang, Guohong Fan, Hong Xu

International Journal of Hydrogen Energy · 2024 · 27 citations · 72 references

References

72

Self-Consistent Equations Including Exchange and Correlation Effects

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

Natural Sciences, Physics, Condensed Matter Physics +15

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Jens K. Nørskov, Jan Rossmeisl, Á. Logadóttir et al. · The Journal of Physical Chemistry B · 2004 · 12.7K citations

Natural Sciences, Chemistry, Materials Science +17

From molecules to solids with the DMol3 approach

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

Natural Sciences, Chemistry, Physics +12

Hardness conserving semilocal pseudopotentials

B. Delley · Physical review. B, Condensed matter · 2002 · 1.8K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +13