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Davide Massafra

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#data science Sep 2026

The Molecular Origin of Perylene Fluorescence in Gas, Solution and Crystal Phases: A Comparative Theoretical Study

Perylene is a widespread molecular motif in materials science thanks to its phase-dependent optical response and its good excitation transport properties, making it ideal for many optoelectronic applications. However, the molecular-level understanding of how changing the aggregation phase determines the optical modul...

Irene Pusceddu, B. Bertoncini, Davide Massafra et al. · 0 citations
Aug 2026

Density Functional Analysis of Noncovalent 2- and 3-Body Interactions in Trimolecular Clusters

The performance of several density functionals for the description of 3-body interactions was evaluated on three benchmark data sets: 3B-69, S22(3), and 3BHET. Only a few DFT methods achieve consistent accuracy, notably B97-based functionals (ωB97X-V, ωB97X-D, and B97M-V) and double hybrids such as PBE-QIDH-D3(BJ) an...

Davide Massafra, Hanwei Li, É. Brémond et al. · 0 citations

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