Concepedia

Methanol-to-hydrocarbons conversion: The alkene methylation pathway

Rasmus Y. Brogaard, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye

Journal of Catalysis · 2014 · 165 citations · 60 references

DOI

Concepts

References

60

Projector augmented-wave method

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

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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 · 21.2K citations

, , +17

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Jussi Enkovaara, C. Rostgaard, J. J. Mortensen et al. · Journal of Physics Condensed Matter · 2010 · 2.3K citations

, , +12

Real-space grid implementation of the projector augmented wave method

Jens Jørgen Mortensen, Lars B. Hansen, Karsten W. Jacobsen · Physical Review B · 2005 · 2.1K citations · Full text

, , +16

Nudged elastic band method for finding minimum energy paths of transitions

Hannes Jónsson, G.A. Mills, Karsten W. Jacobsen · 1998 · 2.1K citations

, , +13