Concepedia

Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study

Muhammad Tayyab, Akhtar Hussain, Waqar Adil Syed, Shafqat Nabi, Qurat ul Ain Asif

Journal of Molecular Modeling · 2021 · 15 citations · 45 references

DOI

Concepts

References

45

Projector augmented-wave method

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

, , +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

, , +3

In situ click chemistry generation of cyclooxygenase-2 inhibitors

Atul Bhardwaj, Jatinder Kaur, Melinda Wuest et al. · Nature Communications · 2017 · 7.6K citations · Full text

, , +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