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Updated: Oct 17, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts.

Matteo Ambrosetti1, Sulejman Skoko1, Tommaso Giovannini1

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

Journal of Chemical Theory and Computation
|October 8, 2021
PubMed
Summary

This study expands the quantum mechanics/fluctuating charge (QM/FQ) method for modeling solvated systems. New parametrizations enable accurate simulations of spectral properties across diverse solvent types beyond water.

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