Concepedia

High sensitivity of 2D covalent triazine framework for recognition of NO, NO2, and HO2 radicals: A periodic DFT study

Rezvan Rahimi, Mohammad Solimannejad, Zeynab Ehsanfar

Chemical Physics Letters · 2022 · 16 citations · 78 references

DOI

Concepts

References

78

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

"Special points for Brillouin-zone integrations"—a reply

J.D. Pack, Hendrik J. Monkhorst · Physical review. B, Solid state · 1977 · 3.3K citations

, , +11