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GEMS SIGNED

General Embedding Models for Spectroscopy

Total Cost €

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EC-Contrib. €

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Partnership

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 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.

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

Project "GEMS" data sheet

The following table provides information about the project.

Coordinator
SCUOLA NORMALE SUPERIORE 

Organization address
address: PIAZZA DEI CAVALIERI 7
city: PISA
postcode: 56126
website: www.sns.it

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

 Partnership

Take a look of project's partnership.

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

Map

 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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