Chiara Cappelli (@ccappellichem) header
Chiara Cappelli (@ccappellichem) profile picture

Chiara Cappelli

@ccappellichem

Theoretical Computational Chemist. Computational spectroscopy of molecules embedded in external environments. Professor at Scuola Normale Superiore.

 Pisa, Toscana
embedlab.sns.it
Joined March 2014
  • Tweets34
  • Following360
  • Followers333
Chiara Cappelli retweeted
Ciro A. Guido (@GuidoTheoChem) profile picture
Ciro A. Guido@GuidoTheoChem1 Jul 2025
Ready to start this first Open Quantum System theory in Chemistry - OQSiC workshop (sites.google.com/view/oqsic/). This first edition is limited to invited contribution, but will be open in the next editions!
Image from Ciro A. Guido (@GuidoTheoChem)
Image from Ciro A. Guido (@GuidoTheoChem)
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Check out our latest #openaccess paper @NanoLetters @ACSPublications we theoretically unravel the marked inhomogeneity of the electric field morphology in plasmonic picocavities: doi.org/10.1021/acs.nanolett… #plasmonics #photonics #nanoscience @ccappellichem @ERC_Research
The Electric Field Morphology of Plasmonic Picocavities

The Electric Field Morphology of Plasmonic Picocavities

Abstract. Picocavities are plasmonic nanostructures featuring atomistic defects within subnanometer gaps. Such a unique morphology enables extreme light co

pubs.acs.org
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I am looking for 2 one-year #postdocs in #computational condensed matter physics. Ideal candidates: 🔬 #physicists or #theoreticalchemists 💻 Expertise in #moleculardynamics or #abinitio #electronic #structure methods RT appreciated 1/3
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Chiara Cappelli retweeted
ESPA2024 (@espa2024) profile picture
ESPA2024@espa20246 Jun 2024
Chiara Sepali from Scuola Normale Superiore in Pisa has delighted us with "Fully polarizable multiconfigurational self-consistent field/fluctuating charge approach"
Image from ESPA2024 (@espa2024)
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Chiara Cappelli retweeted
SCM (@SCM_Amsterdam) profile picture
SCM@SCM_Amsterdam21 May 2024
Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling #compchem pubs.acs.org/doi/abs/10.1021…
Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling

Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling

Abstract. Fully atomistic multiscale polarizable quantum mechanics (QM)/molecular mechanics (MM) approaches, combined with techniques to sample the solute–

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Today @PLafiosca successfully defended his PhD Thesis entitled “Modeling light-matter interactions in complex embedded systems” In the beautiful Sala Azzurra of @scuolanormale @ccappellichem @MikPavanello @SCM_Amsterdam #compchem
Image from Tommaso Giovannini (@giovannini_t)
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Chiara Cappelli retweeted
SCM (@SCM_Amsterdam) profile picture
SCM@SCM_Amsterdam28 Dec 2023
Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems #compchem pubs.acs.org/doi/full/10.102…
Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response...

Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response...

Abstract. We present a three-layer hybrid quantum mechanical/quantum embedding/molecular mechanics approach for calculating nuclear magnetic resonance (NMR

pubs.acs.org
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This study unveils the impact of force field combinations and non-covalent interactions on the adsorption of molecules onto gold surfaces. #compchem @ccappellichem @scuolanormale @SaraGomezMaya go.acs.org/7g0
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

Abstract. We study the adsorption process of model peptides, nucleobases, and selected standard ligands on gold through the development of a computational

pubs.acs.org
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Looking for a reliable method to simulate SERS? Check out our novel fully atomistic QM/classical approach #openaccess @jctc_papers @ACSPublications pubs.acs.org/doi/full/10.102… @ERC_Research @ccappellichem @Plasmonica #plasmonics #compchem #nano
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

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

Abstract. We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ) and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to mod

pubs.acs.org
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Have you seen 'Continuum vs. atomistic approaches to computational spectroscopy of solvated systems'? 🔓 New Feature Article from Chiara Cappelli and first author Tommaso Giovannini. @ccappellichem rsc.li/41IIQdx
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We have extended Multilevel Hartree-Fock and Multilevel DFT approaches to open-shell systems in an unrestricted formalism, by also coupling them with an outer MM layer! Check it out #OpenAccess @JCIM_JCTC doi.org/10.1021/acs.jctc.2c0… @ERC_Research @scuolanormale @ccappellichem
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@_LucaNicoli @ccappellichem #compchem
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Chiara Cappelli retweeted
Sara Gómez (@SaraGomezMaya) profile picture
Sara Gómez@SaraGomezMaya27 Nov 2022
How to create an accurate atomistic model to simulate absorption spectra of systems in solution? Check out our recent Perspective in @ACSPublications where we outline the key ingredients! @ccappellichem @giovannini_t @scuolanormale #compchem pubs.acs.org/doi/10.1021/acs…
Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

Abstract. In this Perspective, we outline the essential physicochemical aspects that need to be considered when building a reliable approach to describe ab

pubs.acs.org
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Check out our latest #OpenAccess work on @ACSPhotonics @ACSPublications in collaboration with @UniPadova: Do we really need #quantum mechanics to describe #plasmonics of metal #nano structures? pubs.acs.org/doi/10.1021/acs… @ERC_Research @scuolanormale @Plasmonica #compchem
Image from Tommaso Giovannini (@giovannini_t)
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Why is there a selective enhancement of amide II in peptide vibrations when going from Raman to resonance Raman? Check out this new paper where the authors explained that behavior from a molecular perspective. @ccappellichem go.acs.org/1Uj
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

Abstract. The origin of the peculiar amide spectral features of proteins in aqueous solution is investigated, by exploiting a combined theoretical and expe

pubs.acs.org
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Chiara Cappelli retweeted
ESPA 2022 (@ESPA2022) profile picture
ESPA 2022@ESPA202223 Jun 2022
Now it’s time to listen to Chiara Capelli (Scuola Normale Superiore) and her impressive work on “Computational spectroscopy of complex systems: Breaking the complexity barrier”. instagram.com/p/CfJsUWvM8XM/…
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Authors of a recent #NanoscaleAdvances paper report graphene plasmonic hot-spots which can rationally be designed with a fully atomistic classical approach. Read the full article here: pubs.rsc.org/en/content/arti… @ccappellichem
Image from Nanoscale journal family (@nanoscale_rsc)
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How to obtain #plasmonic hot-spots in #graphene-based #nano materials? Check-out our new publication #openaccess @nanoscale_rsc Advances @RoySocChem doi.org/10.1039/D2NA00088A #compchem #realtimechem #plasmonics #nanoscience @ERC_Research @ccappellichem @_LucaNicoli
Image from Tommaso Giovannini (@giovannini_t)
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Chiara Cappelli retweeted
Sara Gómez (@SaraGomezMaya) profile picture
Sara Gómez@SaraGomezMaya22 Feb 2022
Our new manuscript "Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach" is finally published! Check it out: pubs.acs.org/doi/10.1021/acs… @ccappellichem @giovannini_t @PLafiosca @jctc_papers
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

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

Abstract. We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the flu

pubs.acs.org
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Finally! We have exploited a genetic algorithm to parametrize the FQ force field for solvents other than water. We report some applications to solvatochromism #openaccess @jctc_papers @ACSPublications doi.org/10.1021/acs.jctc.1c0… #compchem #RealTimeChem @ERC_Research
Image from Tommaso Giovannini (@giovannini_t)
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