What is it about?
Two-photon absorption (TPA) process is used in high-resolution microscopy to unravel the structure of cells. Simulating the TPA process using advanced methods on large molecules is prohibitive due to the computational demand. For two biological probes, we have shown that a low-cost method is a good alternative to describe the TPA on large molecules, contributing to the design of new large bioprobes.
Photo by Nadine Marfurt on Unsplash
Why is it important?
Our findings show that using advanced computational methods to characterize the two-photon absorption of large molecules is very demanding and does not imply a good description of the experimental trends. Alternatively, the INDO-S low-cost method presented a marvelous balance between the computational needs and results. Indeed, it reproduced the experimental trends in much better agreement than the conventional methods.
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This page is a summary of: Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach, The Journal of Chemical Physics, July 2023, American Institute of Physics,
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