Concepedia

Molecular origin of efficient hole transfer from non-fullerene acceptors: insights from first-principles calculations

Leandro Benatto, Cleber F. N. Marchiori, C. Moysés Araújo, Marlus Koehler

Journal of Materials Chemistry C · 2019 · 41 citations · 120 references

DOI

Concepts

Abstract

Our results suggest the conditions to promote an efficient hole transfer from acceptors induced by molecular orbital delocalization.

References

120

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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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

An Extended Hückel Theory. I. Hydrocarbons

Roald Hoffmann · The Journal of Chemical Physics · 1963 · 4.6K citations

, , +16

Photoinduced Electron Transfer from a Conducting Polymer to Buckminsterfullerene

Niyazi Serdar Sariçiftçi, Laura Smilowitz, A. J. Heeger et al. · Science · 1992 · 4.2K citations

, , +17

Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells

Wenchao Zhao, Sunsun Li, Huifeng Yao et al. · Journal of the American Chemical Society · 2017 · 2.8K citations

, , +17