Electronic structure and optical properties of isolated and TiO2-grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT. - Syrine Daoudi; Abderrahmane Semmeq; Michael Badawi; Xavier Assfeld; Youssef Arfaoui; Mariachiara Pastore (J. Comput. Chem., 2019)

σ-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations. - Emna Rahali; Mohamed Oussama Zouaghi; Javier Fernández Sanz; Noureddine Raouafi; Youssef Arfaoui (J. Comput. Chem., 2023)

DFT mechanistic study of the chemical fixation of CO2 by aziridine derivatives. - Abir Jendoubi; Youssef Arfaoui; Jérôme Palaudoux; Muneerah Mogren Al-Mogren; Majdi Hochlaf (J. Comput. Chem., 2024)

Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies. - Rayene Gara; Ángel Morales-García; Youssef Arfaoui; Francesc Illas (J. Comput. Chem., 2025)

Mechanistic Study of the Carbonylation of Aziridines to β-Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects. - Abir Jendoubi; Mohamed Oussama Zouaghi; Youssef Arfaoui; Frédéric Guégan; Muneerah Mogren Al-Mogren; Majdi Hochlaf (J. Comput. Chem., 2025)