Concepedia

Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments

Dorina F. Sava Gallis, Jacob Harvey, Charles J. Pearce, Morgan G. Hall, Jared B. DeCoste, Mark K. Kinnan, Jeffery A. Greathouse

Journal of Materials Chemistry A · 2018 · 52 citations · 39 references

DOI

Concepts

Abstract

Metal–organic frameworks are shown to degrade organophosphorus compounds in non-aqueous environments, highlighting appropriate simulants for the nerve agent sarin.

References

39

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

, , +15

Projector augmented-wave method

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

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

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

, , +17

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

, , +14