Computational Insights into Catalytic Transformations

Erscheinungsjahr 2024
ISBN: 978-0-443-31334-9
Verlag: Elsevier Science & Technology

Buch, Englisch, Format (B × H): 152 mm x 229 mm, Gewicht: 450 g

Computational Insights into Catalytic Transformations, Volume 75 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters on topics including Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents, Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction, Molecular Modelling of encapsulation and reactivity within metallocages, On the role of computational chemistry in the design of artificial metalloenzymes, and Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates.

Autoren/Hrsg.

Biosca, Maria

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Verfahrenstechnik, Chemieingenieurwesen
• Naturwissenschaften Chemie Physikalische Chemie

Inhaltsverzeichnis

1. Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents
Fahmi Himo and Maria Biosca
2. Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction
Montserrat Diéguez, Oscar Pàmies and Maria Biosca
3. Molecular Modelling of encapsulation and reactivity within metallocages
Gregori Ujarque, Mercè Alemany-Chavarria and Giuseppe Sciortino
4. On the role of computational chemistry in the design of artificial metalloenzymes
Jean-Didier Maréchal and Agusti Lledós
5. Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates
Albert Solé and Jordi J. Carbó

Über Autor(innen)

Biosca, Maria
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.