Mechanistic Study of the Carbonylation of Aziridines to β-Lactams Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects

von Jendoubi, Abir
Veröffentlicht in: Journal of computational chemistry (2025)

Expanding horizons in conceptual density functional theory Novel ensembles and descriptors to decipher reactivity patterns

von Hoffmann, Guillaume
Veröffentlicht in: Journal of computational chemistry (2024)

Theoretical exploration of the reactivity of cellulose models under non-thermal plasma conditions-mechanistic and NBO studies

von Lamine, Walid
Veröffentlicht in: Journal of computational chemistry (2022)

Understanding the intermolecular Diels-Alder cycloaddition promotion Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

von Merzoud, Lynda
Veröffentlicht in: Journal of computational chemistry (2021)