Concepedia

Application of density functional theory in studying CO2 capture with TiO2-supported K2CO3 being an example

Qiaoyun Qin, Hongyan Liu, Riguang Zhang, Lixia Ling, Maohong Fan, Baojun Wang

Applied Energy · 2018 · 29 citations · 51 references

DOI

Concepts

References

51

Special points for Brillouin-zone integrations

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

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Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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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

, , +17

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11

The surface science of metal oxides

Materials Characterization · 1995 · 2.4K citations

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