Titolo progetto
PIANO NAZIONALE DI RIPRESA E RESILIENZA (PNRR)
Missione 4 “Istruzione e Ricerca” - Componente C2
Investimento 1.1, “Fondo per il Programma Nazionale di Ricerca e Progetti di Rilevante Interesse Nazionale (PRIN)”
Codice progetto: P2022WXPMB
CUP: E53D23016130001
Contributo MUR per Ricerca: xxx
Cofinanziamento Ateneo/Ente: xxx
Partners
- Università degli Studi dell’AQUILA, Responsabile: Massimiliano Aschi
- Università di Salerno (Coordinatore), Responsabile: Prof. Andrea Peluso
- Università di Napoli, Responsabile: Prof. Roberto Centore
Brief description and main objectives
The development of efficient solar cells is a pressing issue to increase green energy production and mitigate climate change and, in this respect, organic solar cells (OSCs) are suited to that purpose, because of their low cost and good performance under low light conditions. Non-fullerene acceptors (NFAs) have increased power conversion efficiencies (PCE), now reaching 18%, but the main drawback of OSCs is their low open-circuit voltages relative to the optical bandgaps, due to non-radiative recombination. This project is aimed at the study of possible strategies to reduce the efficiency of non-radiative recombination. The first part of the project is focused on the realistic simulations of the typical solar cell working environment, with the precise aim of determining possible species showing a scarce (kinetic) tendency to undergo non-radiative recombination. These species, once synthesized, will be used to build prototype cells.
Within the project, the AQ unit also contributes through the development of organic synthetic methodologies and the preparation of functional organic molecules and intermediates relevant for materials chemistry.
This final step represents the second part of the project.
Main results and publications
The AQ unit has developed computational strategies to localize, through MD simulations, molecular clusters in the condensed (disordered) phase, to be used for determining, through quantum-chemical calculations (ex post), the efficiency, i.e. the kinetics, of the charge-transfer processes.
In parallel, the unit has also contributed through the development of organic synthetic methodologies and the preparation of functional organic molecules and intermediates, whose results are documented in the publications acknowledging the project.
This final step represents the second part of the project.
RESULTS.
The AQ unit has developed computational strategies to localize, through MD simulations, molecular clusters in condensed (disordered) phase to be used for determining, through Quantum-Chemical calculations (ex post) the efficiency, i.e. the kinetics, of the charge-transfer processes.
In parallel, the unit has also contributed through the development of organic synthetic methodologies and the preparation of functional organic molecules and intermediates, whose results are documented in the publications acknowledging the project.
SELECTED RELATED PUBLICATIONS
1) C. Momoli, L. Palombi, I. Daidone, E. Scarel, M. Aschi
Resolution of a Chiral β-Aminoketone via Diastereomeric Salt Formation: From Experimental Evidence to Molecular-Level Insights into Solution-Phase Clusters.
Chirality 38, e70087, 2026.
2) Arra S.; Daidone, I.; Aschi, M.
Revisiting the “Cluster-In-Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.
J. Comput. Chem. 46(17), e70144, 2025
3) Aschi, M.; Amadei, A.
Chirality Modulation by The Environment Perturbation: Electric Field Effects on Chiral Properties
Adv. Theory and Simul. 8(12), e00890, 2025
4) Momoli, C.; Lamenta, A.; Chiarini, M.; Demitri, N.; Lamba, D.; Morlacci, V.; Palombi, L.; Arcadi, A.
Gold Salts as Alternative Catalysts in Promoting Cascade Condensation of 2-Aminobenzaldehydes with Alcohols and Amines.
J. Org. Chem. 89(24), 16828–16837, 2024.
5) Morlacci, V. Momoli, C. Ndrita, M. Aschi, M. Arcadi, A. Palombi, L.
Electrocatalytic Hydrogen Evolution Reaction Enabling Cyanation of Electron-Poor Carbons with Acetone Cyanohydrin.
Eur. J. Org. Chem. 27, e202400236, 2024
6) Palombi, L.; Monti, M.; Scarel, E.; Morlacci, V.; Stener, M.; Aschi, M.
Unrevealing the Nitrogen Elusive Chirality of 3-Sulfanyl and 3-Sulfinyl N-Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation.
Chem. Eur. J. 30, e202400232, 2024.
In parallel, the unit has also contributed through the development of organic synthetic methodologies and the preparation of functional organic molecules and intermediates, whose results are documented in the publications acknowledging the project.
This final step represents the second part of the project.
RESULTS.
The AQ unit has developed computational strategies to localize, through MD simulations, molecular clusters in condensed (disordered) phase to be used for determining, through Quantum-Chemical calculations (ex post) the efficiency, i.e. the kinetics, of the charge-transfer processes.
In parallel, the unit has also contributed through the development of organic synthetic methodologies and the preparation of functional organic molecules and intermediates, whose results are documented in the publications acknowledging the project.
SELECTED RELATED PUBLICATIONS
1) C. Momoli, L. Palombi, I. Daidone, E. Scarel, M. Aschi
Resolution of a Chiral β-Aminoketone via Diastereomeric Salt Formation: From Experimental Evidence to Molecular-Level Insights into Solution-Phase Clusters.
Chirality 38, e70087, 2026.
2) Arra S.; Daidone, I.; Aschi, M.
Revisiting the “Cluster-In-Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.
J. Comput. Chem. 46(17), e70144, 2025
3) Aschi, M.; Amadei, A.
Chirality Modulation by The Environment Perturbation: Electric Field Effects on Chiral Properties
Adv. Theory and Simul. 8(12), e00890, 2025
4) Momoli, C.; Lamenta, A.; Chiarini, M.; Demitri, N.; Lamba, D.; Morlacci, V.; Palombi, L.; Arcadi, A.
Gold Salts as Alternative Catalysts in Promoting Cascade Condensation of 2-Aminobenzaldehydes with Alcohols and Amines.
J. Org. Chem. 89(24), 16828–16837, 2024.
5) Morlacci, V. Momoli, C. Ndrita, M. Aschi, M. Arcadi, A. Palombi, L.
Electrocatalytic Hydrogen Evolution Reaction Enabling Cyanation of Electron-Poor Carbons with Acetone Cyanohydrin.
Eur. J. Org. Chem. 27, e202400236, 2024
6) Palombi, L.; Monti, M.; Scarel, E.; Morlacci, V.; Stener, M.; Aschi, M.
Unrevealing the Nitrogen Elusive Chirality of 3-Sulfanyl and 3-Sulfinyl N-Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation.
Chem. Eur. J. 30, e202400232, 2024.
