Computational dye design by changing the conjugation order: Failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methine unit

Chemical Physics Letters

Volumn 527, Issue , 2012, Pages 51-56

  Manzhos, Sergei ^a   Segawa, Hiroshi ^a   Yamashita, Koichi ^b  

^a UNIVERSITY OF TOKYO   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACRYLIC ACIDS; BENZYLIDENE; COMPUTATIONAL ERROR; DEGREE OF CHARGE TRANSFER; HYBRID FUNCTIONALS; LONG RANGE EFFECTS; METHINE; NUCLEAR MOTIONS; ORBITAL ENERGY; ORGANIC DYE; TRANSITION ENERGY;

ACETIC ACID; CARBOXYLIC ACIDS; CHARGE TRANSFER;

ELECTROMAGNETIC WAVE ABSORPTION;

EID: 84857234268     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.12.079     Document Type: Article

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