Concepedia

Three-dimensional C60 polymers with ordered binary-alloy-type structures

Jorge Laranjeira, L. Marques, Nuno M. Fortunato, Manuel Melle‐Franco, Karol Strutyński, M. Barroso

Carbon · 2018 · 17 citations · 29 references

DOI

Concepts

References

29

Generalized Gradient Approximation Made Simple

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

, , +16

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

Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blüm, Ralf Gehrke, Felix Hanke et al. · Computer Physics Communications · 2009 · 2.9K citations · Full text

, , +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

Parametrization and Benchmark of DFTB3 for Organic Molecules

Michael Gaus, Albrecht Goez, Marcus Elstner · Journal of Chemical Theory and Computation · 2012 · 1K citations

, , +13