Concepedia

Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Hao Xu, Grigorii Drozdov, B. Hourahine, Jin Gyu Park, Rebekah Sweat, Thomas Frauenheim, Traian Dumitrică

Carbon · 2018 · 19 citations · 36 references

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36

A discrete numerical model for granular assemblies

Peter Cundall, Otto D. L. Strack · Géotechnique · 1979 · 16.9K citations

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The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations

‪Siewert J. Marrink, Herre Jelger Risselada, S. Yefimov et al. · The Journal of Physical Chemistry B · 2007 · 5.7K citations · Full text

, , +17

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

D. Porezag, Thomas Frauenheim, Th. Köhler et al. · Physical review. B, Condensed matter · 1995 · 2.2K citations

, , +17

Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon

J. Tersoff · Physical Review Letters · 1988 · 1.9K citations

, , +14

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