Concepedia

Recent advancements in perovskite materials and their DFT exploration for dry reforming of methane to syngas production

Mehboob Alam, Nida Naeem, Asif Hussain Khoja, Uneeb Masood Khan, Animesh Towfiq Partho, Neha Kaushal, Jawad Gul, Syed Muhammad Shuja, Mustafa Anwar, Majid Ali,

International Journal of Hydrogen Energy · 2024 · 14 citations · 224 references

DOI

Concepts

References

224

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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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

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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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