General Embedding Models for Spectroscopy

Project Information

GEMS

Grant agreement ID: 818064

DOI 10.3030/818064

EC signature date 31 January 2019

Start date 1 June 2019

End date 30 November 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 609 500,00

EU contribution € 1 609 500,00

Coordinated by

SCUOLA NORMALE SUPERIORE
Italy

Publications

Peer reviewed articles (9)

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

Author(s): Matteo Ambrosetti, Sulejman Skoko, Tommaso Giovannini, Chiara Cappelli
Published in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00763

In silico design of graphene plasmonic hot-spots

Author(s): Luca Bonatti, Luca Nicoli, Tommaso Giovannini;,Chiara Cappelli
Published in: Nanoscale Advances, 2022, ISSN 2516-0230
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2na00088a

A polarizable three-layer frozen density embedding/molecular mechanics approach

Author(s): Franco Egidi, Sara Angelico, Piero Lafiosca, Tommaso Giovannini, Chiara Cappelli
Published in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0045574

Amide Fingerprints are Hydrogen Bonding-Mediated

Author(s): Sara Gomez, Cettina Bottari, Franco Egidi, Tommaso Giovannini, Barbara Rossi, Chiara Cappelli
Published in: The Journal of Physical Chemistry Letters, 2022, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c01277

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

Author(s): Piero Lafiosca, Sara Gomez, Tommaso Giovannini, Chiara Cappelli
Published in: Journal of Chemical Theory and Computation, 2022, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01066

Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures

Author(s): Piero Lafiosca, Tommaso Giovannini, Michele Benzi, Chiara Cappelli
Published in: The Journal of Physical Chemistry C, 2021, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.1c04716

Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches

Author(s): Luca Bonatti, Gabriel Gil, Tommaso Giovannini, Stefano Corni, Chiara Cappelli
Published in: Frontiers in Chemistry, 2020, ISSN 2296-2646
Publisher: Frontiers
DOI: 10.3389/fchem.2020.00340

Molecular spectroscopy of aqueous solutions: a theoretical perspective

Author(s): Tommaso Giovannini, Franco Egidi, Chiara Cappelli
Published in: Chemical Society Reviews, Issue 49/16, 2020, Page(s) 5664-5677, ISSN 0306-0012
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9cs00464e

Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures

Author(s): Tommaso Giovannini, Luca Bonatti, Marco Polini, Chiara Cappelli
Published in: The Journal of Physical Chemistry Letters, Issue 11/18, 2020, Page(s) 7595-7602, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02051