A versatile method for accurately predicting electronic absorption spectra of tetrapyrrole macrocycles (opens in new tab)

Understanding the UV-Vis-NIR electronic spectra of tetrapyrrole macrocycles (porphyrins, chlorins, and bacteriochlorins) is crucial to rational designs of novel functional molecules and materials for energy conversion, catalysis, bio-imaging, and medical applications. Despite this, no methods have been defined to enable high throughput screening for a large body of tetrapyrrole molecules ($$>10^3$$) in a short-time period and accurately predict their electronic absorption spectra. Traditional...