Concepedia

Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten–doped ceria

Ameya Joshi, Aravind Rammohan, Yi Jiang, Steven Ogunwumi

Journal of Molecular Structure THEOCHEM · 2009 · 30 citations · 21 references

DOI

Concepts

References

21

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

, , +17

Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>

Jan Zaanen, O. K. Andersen · Physical review. B, Condensed matter · 1991 · 7.4K citations

, , +16