Concepedia

The Si–Ge substitutional series in the chiral STW zeolite structure type

Reus T. Rigo, Salvador R. G. Balestra, Said Hamad, Rocío Bueno-Pérez, A. Rabdel Ruiz‐Salvador, Sofı́a Calero, Miguel Á. Camblor

Journal of Materials Chemistry A · 2018 · 49 citations · 71 references

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Concepts

Abstract

Ge substitution for Si in zeolites containing double-four-membered rings is far more complex than thought.

References

71

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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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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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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