Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study
نویسندگان
چکیده
منابع مشابه
Ab initio calculation of molecular aggregation effects: a Coumarin-343 case study.
We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to function as a new generation of sensors and light-harvesting devices. Using the single-chromophore results, we describe the construction of effective Hamiltonians to predi...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2013
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp405152h