Concepedia

Enhanced N2 fixation on V2C by transition metal doping: First-principles calculation

Yong Cao, Yao Tan, Xue Ting Zhu, Hui-Lin Li, Yu‐Qing Zhao, Ying Xu

Physica E Low-dimensional Systems and Nanostructures · 2021 · 15 citations · 74 references

DOI

Concepts

References

74

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

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

<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

, , +17

Two-dimensional gas of massless Dirac fermions in graphene

Kostya S. Novoselov, A. K. Geǐm, Da Jiang et al. · Nature · 2005 · 21.4K citations · Full text

, , +14