Concepedia

Electron delocalization and charge mobility as a function of reduction in a metal–organic framework

Michael L. Aubrey, Brian M. Wiers, Sean C. Andrews, Tsuneaki Sakurai, Sebastian E. Reyes‐Lillo, Samia M. Hamed, Chung-Jui Yu, Lucy E. Darago, Jarad A. Mason, Jin‐Ook Baeg,

Nature Materials · 2018 · 341 citations · 44 references

DOI

Concepts

References

44

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

, , +15

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

, , +17

Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage

Mohamed Eddaoudi, Jaheon Kim, Nathaniel L. Rosi et al. · Science · 2002 · 8.1K citations

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Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov et al. · The Journal of Chemical Physics · 2006 · 6.9K citations

, , +13