Concepedia

As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations

Graziele Duarte, Virgínia S.T. Ciminelli, M. S. S. Dantas, Hélio A. Duarte, Igor F. Vasconcelos, Augusto F. Oliveira, K. Osseo‐Asare

Geochimica et Cosmochimica Acta · 2011 · 62 citations · 38 references

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References

38

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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Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Marcus Elstner, D. Porezag, G. Jungnickel et al. · Physical review. B, Condensed matter · 1998 · 4.1K citations

, , +17

"Special points for Brillouin-zone integrations"—a reply

J.D. Pack, Hendrik J. Monkhorst · Physical review. B, Solid state · 1977 · 3.3K citations

, , +11

Comparison of Arsenic(V) and Arsenic(III) Sorption onto Iron Oxide Minerals:  Implications for Arsenic Mobility

Suvasis Dixit, Janet G. Hering · Environmental Science & Technology · 2003 · 2.4K citations

, , +17

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method

Bálint Aradi, B. Hourahine, Thomas Frauenheim · The Journal of Physical Chemistry A · 2007 · 1.7K citations

, , +12