Publications

• 
  Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics,

  The Journal of Chemical Physics (2025)

  P. Grobas Illobre , P. Lafiosca , L. Bonatti , T. Giovannini , C. Cappelli

  We introduce a hybrid multiscale method (ωFQFμ-BEM) that models metal nanoparticles with an implicit continuum core and atomistic surface. Coupled with quantum mechanics, this framework reproduces optical properties and Surface-Enhanced Raman Scattering (SERS) with high accuracy at a fraction of the computational cost of fully atomistic approaches

  QM/MM · Fortran · Python · AMS · SERS · HPC · PlasmonX

  Abstract Read the article →
• 
  Multiscale Modeling of Surface-Enhanced Fluorescence,

  Nanoscale Advances (2024)

  P. Grobas Illobre , P. Lafiosca , T. Guidone , F. Mazza , T. Giovannini , C. Cappelli

  We present the first fully atomistic multiscale method (QM/uFQFμ) to model surface-enhanced fluorescence (SEF) of molecules near plasmonic nanostructures. By coupling quantum mechanics with an atomistic electrodynamical model, the approach captures how nanoparticle morphology, defects, and atomistic features control fluorescence quenching and enhancement.

  QM/MM · Fortran · Python · AMS · SEF · HPC · PlasmonX

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• 
  Time Evolution of Plasmonic Features in Pentagonal Ag Clusters,

  Molecules (2023)

  N. Domenis , P. Grobas Illobre , M. Marsili , M. Stener , D. Toffoli , E. Coccia

  We analyze the time evolution of plasmonic excitations in pentagonal silver clusters (Ag25+, Ag43+) using time-dependent density functional theory (TDDFT) and real-time descriptors. Transition contribution maps and induced densities reveal distinct plasmon-like collective responses for longitudinal excitations and molecular-like transitions for transverse ones, with a characteristic delay of the plasmon signal relative to the driving pulse.

  QM · Fortran · HPC · Real-Time

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

  Frontiers in Photonics (2023)

  L. Nicoli , P. Lafiosca , P. Grobas Illobre , L. Bonatti , T. Giovannini , C. Cappelli

  We extend the ωFQFμ atomistic model to describe bimetallic nanoparticles (Ag–Au alloys and core–shell systems). The method captures plasmon resonance shifts, intensity changes, and interband/tunneling effects with high accuracy, reproducing experimental trends where continuum or simplified models fail.

  Fortran · Python · HPC · PlasmonX

  Abstract Read the article →
• 
  Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?,

  ACS Photonics (2022)

  T. Giovannini , L. Bonatti , P. Lafiosca , L. Nicoli , M. Castagnola , P. Grobas Illobre , S. Corni , C. Cappelli

  We present the ωFQFμ atomistic model, built on classical physics (Drude conduction, interband polarizability, and tunneling), can reproduce optical responses of Ag and Au nanoparticles usually attributed to quantum effects. It captures plasmon size shifts, induced charge distributions, and nonlocal effects with accuracy comparable to TDDFT, but at a fraction of its cost.

  Fortran · Python · HPC · PlasmonX

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• 
  Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms,

  Journal of Chemical Theory and Computation (2021)

  P. Grobas Illobre , M. Marsili , S. Corni , M. Stener , D. Toffoli , E. Coccia

  We develop a suite of time-resolved analysis tools—induced densities, differential PDOS, and transition contribution maps—combined with TDDFT and GW/BSE to track electron dynamics under ultrafast laser pulses. Applied to HBDI, DNQDI, LiCN, and Ag22, the approach reveals excited-state populations, charge transfer, and collective responses in real time, offering a robust framework to interpret ultrafast spectroscopy and electron dynamics

  QM · Fortran · HPC · Real-Time

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• 
  Separation of an aqueous mixture of 6-kestose/sucrose with zeolites: A molecular dynamics simulation,

  Microporous and Mesoporous Materials (2021)

  I. Bolaño Losada , P. Grobas Illobre , A. Misturini , J. Polaina , Y. Seminovski , G. Sastre

  Using molecular dynamics, we screened zeolite frameworks for the selective separation of sucrose and 6-kestose in aqueous solution. Among 253 candidates, three extra-large pore zeolites (AET, DON, ETR) were studied in detail. Simulations show that while all three favor sucrose uptake, DON exhibits the highest selectivity and flux, making it a strong candidate for oligosaccharide purification.

  Molecular Dynamics · HPC · Zeolites · Adsorption

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