Concepedia

Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites

Jan Hermann, Michal Trachta, Petr Nachtigall, Ota Bludský

Catalysis Today · 2013 · 26 citations · 36 references

DOI

Concepts

References

36

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

, , +17

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

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

, , +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 8.2K citations

, , +14

Higher-accuracy van der Waals density functional

Kyuho Lee, Éamonn Murray, Lingzhu Kong et al. · Physical Review B · 2010 · 2.7K citations · Full text

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