Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

2017 ◽  
Vol 19 (34) ◽  
pp. 23254-23259 ◽  
Author(s):  
Ganna Gryn'ova ◽  
Pauline J. Ollitrault ◽  
Clémence Corminboeuf
Keyword(s):  
Charge Carrier ◽  
Molecular Orbital ◽  
Single Molecule ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Single Molecule Junctions

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory.

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

2013 ◽  
Vol 15 (34) ◽  
pp. 14465 ◽  
Author(s):  
Vincent Tognetti ◽  
Christophe Morell ◽  
Paul W. Ayers ◽  
Laurent Joubert ◽  
Henry Chermette
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Dual Descriptor
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