General Embedding Models for Spectroscopy

Project Information

GEMS

Grant agreement ID: 818064

DOI

10.3030/818064

Project closed

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

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (24)

Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

Author(s): Piero Lafiosca, Luca Nicoli, Silvio Pipolo, Stefano Corni, Tommaso Giovannini, Chiara Cappelli
Published in: The Journal of Physical Chemistry C, Issue 128, 2024, Page(s) 17513-17525, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.4c04002

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

Correction to “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, Issue 127, 2023, Page(s) 6115-6115, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.3c01565

plasmonX: an Open-Source Code for Nanoplasmonics

Author(s): Tommaso Giovannini, Pablo Grobas Illobre, Piero Lafiosca, Luca Nicoli, Luca Bonatti, Stefano Corni, Chiara Cappelli
Published in: Computer Physics Communications, 2026, Page(s) 110035, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2026.110035

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

UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA

Author(s): Sara Gómez, Piero Lafiosca, Franco Egidi, Tommaso Giovannini, Chiara Cappelli
Published in: Journal of Chemical Information and Modeling, Issue 63, 2023, Page(s) 1208-1217, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.2c01495

Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?

Author(s): Tommaso Giovannini, Luca Bonatti, Piero Lafiosca, Luca Nicoli, Matteo Castagnola, Pablo Grobas Illobre, Stefano Corni, Chiara Cappelli
Published in: ACS Photonics, Issue 9, 2023, Page(s) 3025-3034, ISSN 2330-4022
Publisher: American Chemical Society
DOI: 10.1021/acsphotonics.2c00761

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

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption

Author(s): Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini, Chiara Cappelli
Published in: The Journal of Physical Chemistry C, 2026, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.5c07549

Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics

Author(s): Pablo Grobas Illobre, Piero Lafiosca, Luca Bonatti, Tommaso Giovannini, Chiara Cappelli
Published in: The Journal of Chemical Physics, Issue 162, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0245629

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

Author(s): Piero Lafiosca, Luca Nicoli, Luca Bonatti, Tommaso Giovannini, Stefano Corni, Chiara Cappelli
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 3616-3633, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00177

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

Strain-Induced Plasmon Confinement in Polycrystalline Graphene

Author(s): Simone Zanotto, Luca Bonatti, Maria F. Pantano, Vaidotas Mišeikis, Giorgio Speranza, Tommaso Giovannini, Camilla Coletti, Chiara Cappelli, Alessandro Tredicucci, Alessandra Toncelli
Published in: ACS Photonics, Issue 10, 2023, Page(s) 394-400, ISSN 2330-4022
Publisher: American Chemical Society
DOI: 10.1021/acsphotonics.2c01157

Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems

Author(s): Luca Nicoli, Piero Lafiosca, Pablo Grobas Illobre, Luca Bonatti, Tommaso Giovannini, Chiara Cappelli
Published in: Frontiers in Photonics, Issue 4, 2023, ISSN 2673-6853
Publisher: Frontiers Media SA
DOI: 10.3389/fphot.2023.1199598

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

Author(s): Tommaso Giovannini, Gioia Marrazzini, Marco Scavino, Henrik Koch, Chiara Cappelli
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 1446-1456, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00805

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

Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

Author(s): Sveva Sodomaco, Sara Gómez, Tommaso Giovannini, Chiara Cappelli
Published in: The Journal of Physical Chemistry A, Issue 127, 2023, Page(s) 10282-10294, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.3c05560

Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering

Author(s): Tommaso Giovannini, Sara Gómez, Chiara Cappelli
Published in: The Journal of Physical Chemistry Letters, Issue 16, 2025, Page(s) 3106-3121, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.4c03591

The Electric Field Morphology of Plasmonic Picocavities

Author(s): Tommaso Giovannini, Luca Nicoli, Stefano Corni, Chiara Cappelli
Published in: Nano Letters, Issue 25, 2025, Page(s) 10802-10808, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.5c01999

Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

Author(s): Sara Gómez, Tommaso Giovannini, Chiara Cappelli
Published in: ACS Physical Chemistry Au, Issue 3, 2023, Page(s) 1-16, ISSN 2694-2445
Publisher: American Chemical Society (ACS)
DOI: 10.1021/acsphyschemau.2c00050

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