What is it about?
In this invited perspective article we show how absorption and emission properties of molecules can be designed from first principles by combining electronic structure theory and intensity borrowing perturbation theory, thereby providing one solution to the inverse design problem. We hope that these results can be used to inform machine learning and artificial intelligence algorithms for faster molecular design.
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Why is it important?
Currently there are many methods which are good at taking a molecule as an input and giving its properties as an output. However, the reverse problem, namely starting with a list of desired properties and finding a molecule which has the, is very difficult. Current approaches such as searching databases and genetic algorithms can be computationally costly. Here we provide one solution to this problem, by combining electronic structure theory and perturbation theory we show how molecules can be designed with specific spectral properties, and give real-life examples from solar energy conversion to organic light-emitting diodes.
Perspectives
I hope that the methodology presented in this perspective can be adopted by machine learning algorithms to increase their efficiency and lead to faster and more accurate molecular design.
Timothy Hele
University College London
Read the Original
This page is a summary of: Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications, The Journal of Chemical Physics, May 2022, American Institute of Physics,
DOI: 10.1063/5.0082311.
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