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Seminars Archive

Fully Atomistic Embedding Approaches for the Computational Spectroscopy of Complex Systems: Status and Perspectives

Chiara Cappelli (Scuola Normale Superiore di Pisa)
Tue 21 Jan, at 10:30 - Fermi room

The computational modeling of molecular spectra of complex systems interacting with an external environment is particularly challenging. In fact, it requires at the same time an accurate modeling of the response of the target to the external radiation field and a reliable account of the effects of the surrounding environment, which can hugely modify the solute’s spectral features. A recently developed Quantum-Mechanical (QM)/polarizable molecular mechanics (MM) embedding approach based on Fluctuating Charges and possibly Fluctuacting Dipoles has shown extraordinary capabilities for aqueous systems, yielding calculated spectra in excellent agreement with experiments. A brief overview of the fundamentals of this method is given, by focusing on specific issues related to the calculation of spectral responses in the context of selected applications. Future perspectives, with special emphasis on the modelling of plasmonic nanostructured systems , will also be discussed. This work has received support of H2020-MSCA-ITN-2017 European Training Network “Computational Spectroscopy In Natural sciences and Engineering” (COSINE), grant number 765739.

(Referer: Barbara Rossi)
Last Updated on Tuesday, 24 April 2012 15:21