Demonstrating why DFT-calculations for molecular transport in solvents need scissor corrections
With the aid of two typical molecules [(4, 4′)-bipyridine and octanedithiol], often used to fabricate nanoelectronic devices, we demonstrate why DFT calculations for the transport in single-molecule junctions immersed in solvents are not only quantitatively but also qualitatively inappropriate, (ii)...
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| Main Author: | |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
5 September 2013
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| In: |
Electrochemistry communications
Year: 2013, Volume: 36, Pages: 19-21 |
| ISSN: | 1873-1902 |
| DOI: | 10.1016/j.elecom.2013.08.027 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.elecom.2013.08.027 Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S1388248113003421 
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| Author Notes: | Ioan Bâldea |
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