Concepedia

Single and double transition metal atoms doped graphdiyne for highly efficient electrocatalytic reduction of nitric oxide to ammonia

Yuting Wu, Jiarui Lv, Fengjing Xie, Runzhi An, Jiaojiao Zhang, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Minhong Xu, Qiufang Yao,

Journal of Colloid and Interface Science · 2023 · 44 citations · 56 references

DOI

Concepts

References

56

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

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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

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

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