Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. - Lynda Merzoud; Frédéric Guégan; Henry Chermette; Christophe Morell (J. Comput. Chem., 2021)

Theoretical exploration of the reactivity of cellulose models under non-thermal plasma conditions - mechanistic and NBO studies. - Walid Lamine; Frédéric Guégan; François Jérôme; Gilles Frapper (J. Comput. Chem., 2022)

Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns. - Guillaume Hoffmann 002; Frédéric Guégan; Vanessa Labet; Laurent Joubert; Henry Chermette; Christophe Morell; Vincent Tognetti (J. Comput. Chem., 2024)

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)