Computational Insights into Catalytic Transformations

Maria Biosca received her Ph.D. in 2018 at University Rovira i Virgili (URV) under the supervision of Profs. M. Diéguez and O. Pàmies. During her Ph.D., she did a short exchange in the group of Prof. M. Alcarazo (Göttingen University). In 2019, she joined Prof. F. Himo and Prof. K. J. Szabó’s groups at Stockholm University as a postdoctoral researcher. In 2022, she came back to URV as a Juan de la Cierva postdoctoral fellow, to work in the groups of Profs. M. Diéguez and J. M. Poblet. Her research interests include asymmetric catalysis, water oxidation and DFT-guided catalyst design.

• 1. Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine ReagentsFahmi Himo and Maria Biosca2. Combining DFT and experimental studies in enantioselective catalysis. From rationalization to predictionMontserrat Diéguez, Oscar Pàmies and Maria Biosca3. Molecular Modelling of encapsulation and reactivity within metallocagesGregori Ujarque, Mercè Alemany-Chavarria and Giuseppe Sciortino4. On the role of computational chemistry in the design of artificial metalloenzymesJean-Didier Maréchal and Agusti Lledós5. Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalatesAlbert Solé and Jordi J. Carbó