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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.

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

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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