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Ivan Rivalta, Artur Nenov, Giulio Cerullo, Shaul Mukamel and Marco Garavelli Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach International Journal of Quantum Chemistry 114

Article first published online: 10 JUL 2013 | DOI: 10.1002/qua.24511

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Two-dimensional electronic spectroscopy (2DES) is a cutting-edge technique for investigations with high temporal resolution energy transfer, structure, and dynamics in a wide range of systems. The interpretation of 2DES signals is challenging and requires computational modeling. This perspective provides a roadmap for the development of computational tools that could be routinely applied to simulate 2DES spectra of multichromophoric systems active in the UV region (2DUV) using state-of-the-art ab initio electronic structure methods.

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