Abstract
PHANTOMS aims at developing advanced computational tools for the simulation of experimental spectra, up to the setting-up of a virtual laboratory for in-silico spectroscopy. To this end, the Virtual Multifrequency Spectrometer (VMS) will be extended towards greater versatility, higher accuracy, and simplicity of use. Multi-photon transient techniques will be supported, for which new theoretical models will be developed and implemented. Tools for modeling the dynamics of photoresponsive molecular devices and their nonlinear transient spectroscopy, including chiral signals, will be developed, accounting for temperature and environmental effects. To afford sizeable systems, multi-scale hybrid schemes will be defined; to minimize the effort to define the system layers, automatic procedures for the setup of multi-scale protocols will be defined. Theoretical predictions will be benchmarked with chiral and multi-pulse measurements, and then employed to study molecules of biological and technological interest. To maximize PHANTOMS impact on non-specialists, the graphical user interface VMS-Draw will be equipped with new data pre- and post-processing tools, including an immersive virtual reality environment, so to finally create a versatile virtual environment also for non-academic use.
Responsabile locale
Prof. Marco Garavelli
Responsabile scientifico per il Dipartimento
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Coordinatore
Prof. Vincenzo Barone, Scuola Normale Superiore di PISA
Partnership
- Alma Mater Studiorum - Università di Bologna (Italy)
- Università degli Studi di BRESCIA
- Scuola Normale Superiore di PISA
- Università degli Studi di PADOVA
Finanziamento: € 733.270,00