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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.

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

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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