Concepedia

Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: a density functional study using embedded cluster models

Chan Inntam, Lyudmila V. Moskaleva, Konstantin M. Neyman, Notker Rösch

Applied Physics A · 2005 · 51 citations · 43 references

References

43

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

Natural Sciences, Chemistry, Physics +16

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Atomic charges derived from semiempirical methods

Brent Besler, Kenneth M. Merz, Peter A. Kollman · Journal of Computational Chemistry · 1990 · 3.3K citations

Natural Sciences, Chemistry, Physics +12