Concepedia

Conformations and torsional potentials of poly(3-hexylthiophene) oligomers: Density functional calculations up to the dodecamer

Ram S. Bhatta, Yeneneh Y. Yimer, Mesfin Tsige, David S. Perry

Computational and Theoretical Chemistry · 2012 · 41 citations · 42 references

DOI

Concepts

References

42

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

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

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

, , +17

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, Yue Wang · Physical review. B, Condensed matter · 1996 · 6.8K citations

, , +10

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · Computer Physics Communications · 2010 · 5.8K citations

, , +12

Two-dimensional charge transport in self-organized, high-mobility conjugated polymers

Henning Sirringhaus, P. J. Brown, Richard H. Friend et al. · Nature · 1999 · 4.6K citations

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