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General Embedding Models for Spectroscopy

Total Cost €


EC-Contrib. €






 GEMS project word cloud

Explore the words cloud of the GEMS project. It provides you a very rough idea of what is the project "GEMS" about.

plasmonic    organic    resorting    gers    spectroscopic    software    mm    spectroscopies    machinery    external    optical    stereochemical    inadequate    recently    mechanics    computational    scientific    framework    interfaced    dependent    paradigmatic    variety    isolated    plasmon    gems    portion    nanostructured    tools    environment    qm    parametrization    infrared    multilayer    limited    roa    packages    nanoaggregates    embedding    achiral    interacting    vicinity    theoretical    transmission    mechanical    coherent    graphene    extendable    community    gap    treat    supramolecular    protocols    oligopeptides    scattering    adsorbed    ir    model    frequency    junctions    bridge    molecules    nano    quantum    sers    found    solution    molecule    spectra    raman    specificities    spectroscopy    shift    nanostructure    signals    aggregates    resonance    metal    chiral    pilot    synergistic    experimental    dyes    metallic    measured    chemistry    describe    enhanced    particles    introducing    description    sheets    benefitted    specialists    simulation    accurate    subnanometre    molecular    analyte    biosensor    maximize    surface   

Project "GEMS" data sheet

The following table provides information about the project.


Organization address
city: PISA
postcode: 56126

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Italy [IT]
 Total cost 1˙609˙500 €
 EC max contribution 1˙609˙500 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2018-COG
 Funding Scheme ERC-COG
 Starting year 2019
 Duration (year-month-day) from 2019-06-01   to  2024-05-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    SCUOLA NORMALE SUPERIORE IT (PISA) coordinator 1˙609˙500.00


 Project objective

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

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The information about "GEMS" are provided by the European Opendata Portal: CORDIS opendata.

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