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Analytical Sciences Group Laboratory
Case Study:
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ASG Case Studies:
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Time-Dependent Density Functional Theory (TDDFT) for
the Prediction of Electronic Excitation Energies
The prediction of electronic excitation energies has been of longstanding interest to customers of the Intertek ASG Laboratory. Recently, studies with customers have shown that organic charge-transport materials (OSC’s) exhibit observable electronic transitions when chemically modified to the transport-active charge states. Understanding the nature of these transitions gives information on the charge-transport process and enables improved materials to be designed.
Organic Dye System Studies: ASG offers an excited state method of choice for organic dye studies. The method, CNDO/VS, was developed and applied at ASG. This method works well for most organic dye systems, having been designed and parameterised for these applications.
With the correct choice of parameters, Time Dependent Density Functional Theory (TDDFT) is a superior method, especially when applied to charged species and systems containing a metal. In addition, it has a much greater post-processing capability. TDDFT has been employed to look at various systems with good results. Especially notable are those for charge-transport materials where ASG have looked at neutral, radical cation and radical anion species with excellent accuracy.
To learn more about how ASG Laboratory capabilities can provide valuable resources to your research efforts into the prediction of electronic excitation engeries and related fields, please contact or email us.
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