Concepedia

Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon

Daniela M. Anjos, Zili Wu, Yu Cai, Matthew Neurock, Gilbert M. Brown, Steven H. Overbury

Carbon · 2012 · 15 citations · 31 references

DOI

Concepts

References

31

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

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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

, , +13

Accurate description of van der Waals complexes by density functional theory including empirical corrections

Stefan Grimme · Journal of Computational Chemistry · 2004 · 5.2K citations

, , +17