Concepedia

The sustainable cyclic process of water molecule dissociation on the boron-functionalized graphene monovacancy: First-principles study

Huimin Mu, Hongxia Yu, Dong-Ran Zhu, Shengnan Zhao, Xiaochun Wang

Applied Surface Science · 2019 · 14 citations · 33 references

DOI

Concepts

References

33

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

From ultrasoft pseudopotentials to the projector augmented-wave method

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

, , +17

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

, , +14

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

, , +12

Structural Defects in Graphene

Florian Banhart, Jani Kotakoski, Arkady V. Krasheninnikov · ACS Nano · 2010 · 3.3K citations

, , +17