Concepedia

Exploration of the toxic target gas molecules for layered and tubular g-C3N4: Density functional theory

Yaxin Shi, Junyi Xia, Muyan Zhou, Can Li, Huanhuan Li, Yinyan Gong, Lengyuan Niu, Xinjuan Liu

Applied Surface Science · 2021 · 10 citations · 35 references

DOI

Concepts

References

35

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

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MoS<sub>2</sub>-Based Optoelectronic Gas Sensor with Sub-parts-per-billion Limit of NO<sub>2</sub> Gas Detection

Tung Pham, Guanghui Li, Elena Bekyarova et al. · ACS Nano · 2019 · 530 citations

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