Concepedia

Cobaltosilicate zeolite beyond platinum catalysts for propane dehydrogenation

Hang Zhou, Huan Li, Liang Wang, Shengqi Chu, Lujie Liu, Lu Liu, Jizhen Qi, Zhouhong Ren, A.H. Cai, Hui Yu,

Nature Catalysis · 2025 · 59 citations · 58 references

DOI

Concepts

References

58

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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

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

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Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

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<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