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General Embedding Models for Spectroscopy

Project description

Advanced molecular spectroscopy for nanostructured material systems

Exploiting the different ways that different types of matter interact with electromagnetic radiation, spectroscopy has been indispensable to the detection, identification and quantification of the molecular or structural composition of a sample. Spectroscopic methods have advanced significantly, and now computational methods are augmenting the capabilities of hardware to isolate molecules or molecular systems in solutions. However, such methods are currently not applicable to the characterisation of industrially and economically important complex nanostructured systems of solids such as graphene or metal nanoparticles. The EU-funded GEMS project is filling this important gap and ensuring compatibility with commonly used computational chemistry software for maximum impact.


Recently, there has been a paradigmatic shift in experimental molecular spectroscopy, with new methods focusing on the study of molecules embedded within complex supramolecular/nanostructured aggregates. In the past, molecular spectroscopy has benefitted from the synergistic developments of accurate and cost-effective computational protocols for the simulation of a wide variety of spectroscopies. These methods, however, have been limited to isolated molecules or systems in solution, therefore are inadequate to describe the spectroscopy of complex nanostructured systems. The aim of GEMS is to bridge this gap, and to provide a coherent theoretical description and cost-effective computational tools for the simulation of spectra of molecules interacting with metal nano-particles, metal nanoaggregates and graphene sheets.
To this end, I will develop a novel frequency-dependent multilayer Quantum Mechanical (QM)/Molecular Mechanics (MM) embedding approach, general enough to be extendable to spectroscopic signals by using the machinery of quantum chemistry and able to treat any kind of plasmonic external environment by resorting to the same theoretical framework, but introducing its specificities through an accurate modelling and parametrization of the classical portion. The model will be interfaced with widely used computational chemistry software packages, so to maximize its use by the scientific community, and especially by non-specialists.
As pilot applications, GEMS will study the Surface-Enhanced Raman (SERS) spectra of systems that have found applications in the biosensor field, SERS of organic molecules in subnanometre junctions, enhanced infrared (IR) spectra of oligopeptides adsorbed on graphene, Graphene Enhanced Raman Scattering (GERS) of organic dyes, and the transmission of stereochemical response from a chiral analyte to an achiral molecule in the vicinity of a plasmon resonance of an achiral metallic nanostructure, as measured by Raman Optical Activity-ROA



Net EU contribution
€ 1 609 500,00
Piazza dei cavalieri 7
56126 Pisa

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Centro (IT) Toscana Pisa
Activity type
Higher or Secondary Education Establishments
Other funding
€ 0,00

Beneficiaries (1)