Concepedia

Ternary ruthenium complex hydrides for ammonia synthesis via the associative mechanism

Qianru Wang, Jaysree Pan, Jianping Guo, Heine Anton Hansen, Hua Xie, Ling Jiang, Lei Hua, Haiyang Li, Yeqin Guan, Peikun Wang,

Nature Catalysis · 2021 · 167 citations · 57 references

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57

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

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch, Sason Shaik · Accounts of Chemical Research · 2010 · 1.8K citations

, , +17