Concepedia

Mechanism of NO electrocatalytic reduction over the MoS2-based single atom catalyst: A DFT investigation

Yang‐wen Wu, Hanwen Wang, Zhenglong Wu, Xiong Zhang, Yao Dong, Zhuang Hu, Xin-yue Zhou, Li Zhao, Bing Zhang, Qiang Lü

Separation and Purification Technology · 2025 · 12 citations · 56 references

DOI

Concepts

References

56

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

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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Nosé–Hoover chains: The canonical ensemble via continuous dynamics

Glenn Martyna, Michael L. Klein, Mark E. Tuckerman · The Journal of Chemical Physics · 1992 · 5.8K citations

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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele, Jürg Hutter · The Journal of Chemical Physics · 2007 · 4.6K citations · Full text

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · The Journal of Chemical Physics · 2020 · 4.1K citations · Full text

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