Phantoms: Physico-chemical Heuristic Approaches: Nanoscale Theory Of Molecular Specroscopy

PRIN - Progetti di ricerca di rilevante interesse nazionale – Bando 2017 Prot. 2017A4XRCA

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
Inserire il nome del responsabile di riferimento del dipartimento se diverso rispetto al precedente.

Prof. Vincenzo Barone, Scuola Normale Superiore di PISA


  • 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