Concepedia

Interaction between low rank coal and kaolinite particles: A DFT simulation

Bao Li, Shengyu Liu, Jianying Guo, Lei Zhang

Applied Surface Science · 2018 · 65 citations · 38 references

DOI

Concepts

References

38

Generalized Gradient Approximation Made Simple

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

, , +16

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

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

Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

, , +10

Wettability of kaolinite (001) surfaces — Molecular dynamic study

Roland Šolc, Martin H. Gerzabek, Hans Lischka et al. · Geoderma · 2011 · 246 citations

, , +12