Concepedia

A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst

Mónica García‐Mota, Jaime Gómez-Díaz, Gerard Novell-Leruth, Crisa Vargas‐Fuentes, Luca Bellarosa, Blaise Bridier, Javier Pérez‐Ramírez, Núria López

Theoretical Chemistry Accounts · 2010 · 148 citations · 54 references

DOI

Concepts

References

54

Projector augmented-wave method

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

, , +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

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

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

, , +17

Adsorption of Gases in Multimolecular Layers

Stephen Brunauer, P. H. Emmett, Edward Teller · Journal of the American Chemical Society · 1938 · 27.6K citations

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