Concepedia

Density Functional study on the transesterification of triacetin assisted by cooperative weak interactions via a gold heterogeneous catalyst: Insights into biodiesel production mechanisms

Cornelio Delesma, Roger Castillo, P.Y. Sevilla-Camacho, P.J. Sebastián, Jesús Muñiz

Fuel · 2017 · 13 citations · 47 references

DOI

Concepts

References

47

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

, , +19

<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 23.9K citations

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 20.4K citations

, , +22

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko, Matthias Scheffler · Physical Review Letters · 2009 · 6.1K citations · Full text

, , +16