Concepedia

Homo-coupling of terminal alkynes on a noble metal surface

Yi‐Qi Zhang, Nenad Kepčija, Martin Kleinschrodt, Katharina Diller, Sybille Fischer, Anthoula C. Papageorgiou, Francesco Allegretti, Jonas Björk, Svetlana Klyatskaya, Florian Klappenberger,

Nature Communications · 2012 · 413 citations · 47 references

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47

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Projector augmented-wave method

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

, , +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

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

Van der Waals Density Functional for General Geometries

M. Dion, Hanna A. Rydberg, Elsebeth Schröder et al. · Physical Review Letters · 2004 · 5.6K citations · Full text

, , +13