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 En...

von Gara, Rayene
Veröffentlicht in: Journal of computational chemistry (2025)

DFT mechanistic study of the chemical fixation of CO2 by aziridine derivatives

von Jendoubi, Abir
Veröffentlicht in: Journal of computational chemistry (2024)

σ-Hole intermolecular interactions between carbon oxides and dihalogens Ab-initio investigations

von Rahali, Emna
Veröffentlicht in: Journal of computational chemistry (2023)

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

von Daoudi, Syrine
Veröffentlicht in: Journal of computational chemistry (2019)