Inside Cover, Volume 114, Issue 2


Abstract

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Two-dimensional electronic spectroscopy (2DES) holds great potential for investigations with high temporal resolution energy transfer, structure, and dynamics in biological systems with electronic resonances that are found in the UV region, such as proteins and DNA. The interpretation of 2DES spectra is challenging and requires computational modeling. The perspective by Ivan Rivalta, Artur Nenov, Giulio Cerullo, Shaul Mukamel, and Marco Garavelli on page 85 provides a roadmap for the development of computational tools that could be routinely applied to simulate 2DES spectra. Wavefunction methods within a hybrid QM/MM scheme are used to calculate the electronic properties of multichromophoric systems and resolve off-diagonal 2D signals, which contain crucial information on electronic coupling between chromophores.

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