Concepedia

The roles of heteroatoms and substituents on the molecular packing motif from herringbone to π-stacking: A theoretical study on electronic structures and intermolecular interaction of pentacene derivatives

Panpan Lin, Gui-Ya Qin, Ning-Xi Zhang, Jian‐Xun Fan, Xue-Li Hao, Luyi Zou, Ai‐Min Ren

Organic Electronics · 2020 · 13 citations · 55 references

DOI

Concepts

References

55

Generalized Gradient Approximation Made Simple

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

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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

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