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Chiara Cappelli

Chiara Cappelli

D-Index & Metrics

Chemistry

D-Index
47
Citations
6454
World Ranking
15801
National Ranking
639

Overview

Chiara Cappelli is a researcher affiliated with the University of Granada in Spain. Their work spans multiple disciplines, primarily within Physics and Astronomy, Chemistry, and Materials Science. Cappelli's research contributions are positioned at the interface of atomic and molecular physics, spectroscopy, and materials chemistry, with a notable focus on topics such as spectroscopy and quantum chemical studies, molecular spectroscopy and chirality, and nanoparticle synthesis and applications.

The main topics Cappelli addresses include:

  • Spectroscopy and Quantum Chemical Studies
  • Molecular spectroscopy and chirality
  • Gold and Silver Nanoparticles Synthesis and Applications
  • Plasmonic and Surface Plasmon Research
  • Photochemistry and Electron Transfer Studies
  • Molecular Junctions and Nanostructures
  • Photoreceptor and optogenetics research

Their extensive publication record shows frequent contributions to well-regarded scientific venues. Notable journals where they have published include:

  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation
  • Physical Chemistry Chemical Physics
  • Molecules
  • The Journal of Physical Chemistry B

Cappelli has authored several research papers in recent years, illustrating a focus on theoretical and computational spectroscopy of aqueous systems as well as molecular evolution. Selected recent publications are:

  • "Molecular spectroscopy of aqueous solutions: a theoretical perspective", 2020, Chemical Society Reviews
  • "Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems", 2020, Physical Chemistry Chemical Physics
  • "The Amsterdam Modeling Suite", 2025, The Journal of Chemical Physics
  • "Binding of SARS-CoV-2 to Cell Receptors: A Tale of Molecular Evolution", 2020, ChemBioChem
  • "Continuum vs. atomistic approaches to computational spectroscopy of solvated systems", 2023, Chemical Communications

Collaboration is a significant aspect of Cappelli's scientific work. Frequent co-authors include:

  • Tommaso Giovannini
  • Sara Gómez
  • Piero Lafiosca
  • Franco Egidi
  • Albeiro Restrepo

Their research covers several subfields in detail, with publications in:

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Materials Chemistry
  • Electronic, Optical and Magnetic Materials
  • Biomedical Engineering

Best Publications

  • Molecular properties in solution described with a continuum solvation model

    Jacopo Tomasi;Roberto Cammi;Benedetta Mennucci;Chiara Cappelli

  • Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.

    Benedetta Mennucci;Chiara Cappelli;Ciro Achille Guido;Roberto Cammi

  • Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

    Vincenzo Barone;Alberto Baiardi;Malgorzata Biczysko;Julien Bloino

  • Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores

    Filippo Donati;Andrea Pucci;Chiara Cappelli;Benedetta Mennucci

  • Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian.

    Filippo Lipparini;Chiara Cappelli;Vincenzo Barone

  • Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute–solvent systems

    Chiara Cappelli

  • Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution

    Chiara Cappelli;Stefano Corni;Benedetta Mennucci;Roberto Cammi

  • Modeling solvent effects on chiroptical properties.

    Benedetta Mennucci;Chiara Cappelli;Roberto Cammi;Jacopo Tomasi

  • Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

    Lara Ferrighi;Luca Frediani;Chiara Cappelli;Paweł Sałek

  • A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects

    Franco Egidi;Julien Bloino;Chiara Cappelli;Vincenzo Barone

  • A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.

    Tommaso Giovannini;Piero Lafiosca;Chiara Cappelli

  • Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model.

    Tommaso Giovannini;Alessandra Puglisi;Matteo Ambrosetti;Chiara Cappelli

  • Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case.

    R Cammi;Chiara Cappelli;Benedetta Mennucci;J. Tomasi

  • Molecular spectroscopy of aqueous solutions: a theoretical perspective.

    Tommaso Giovannini;Franco Egidi;Chiara Cappelli

  • Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

    Fabrizio Santoro;Chiara Cappelli;Vincenzo Barone

  • The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

    Filippo Lipparini;Franco Egidi;Chiara Cappelli;Vincenzo Barone

  • On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model

    Roberto Cammi;Chiara Cappelli;Stefano Corni;Jacopo Tomasi

  • Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

    Filippo Lipparini;Chiara Cappelli;Giovanni Scalmani;Nicola De Mitri

  • Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution

    Tommaso Giovannini;Marta Olszòwka;Chiara Cappelli

  • Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

    Ivan Carnimeo;Cristina Puzzarini;Nicola Tasinato;Paolo Stoppa

  • Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model

    Stefano Corni;Chiara Cappelli;Roberto Cammi;Jacopo Tomasi

  • How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.

    Benedetta Mennucci;Marco Caricato;Francesca Ingrosso;Chiara Cappelli

Frequent Co-Authors

Benedetta Mennucci
Benedetta Mennucci University of Pisa
Vincenzo Barone
Vincenzo Barone Scuola Normale Superiore di Pisa
Jacopo Tomasi
Jacopo Tomasi University of Pisa
Roberto Cammi
Roberto Cammi University of Parma
Fabrizio Santoro
Fabrizio Santoro National Research Council (CNR)
Stefano Corni
Stefano Corni University of Padua
Andrea Pucci
Andrea Pucci University of Pisa
Trygve Helgaker
Trygve Helgaker University of Oslo
Hans Ågren
Hans Ågren Uppsala University
Sonia Coriani
Sonia Coriani Technical University of Denmark

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