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Computational Insights into Catalytic Transformations -

Computational Insights into Catalytic Transformations

Maria Biosca (Herausgeber)

Buch | Hardcover
140 Seiten
2024
Academic Press Inc (Verlag)
978-0-443-31334-9 (ISBN)
CHF 259,95 inkl. MwSt
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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.

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 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

Erscheinungsdatum
Reihe/Serie Advances in Catalysis
Verlagsort San Diego
Sprache englisch
Maße 152 x 229 mm
Gewicht 450 g
Themenwelt Naturwissenschaften Chemie Physikalische Chemie
Naturwissenschaften Chemie Technische Chemie
Technik
ISBN-10 0-443-31334-2 / 0443313342
ISBN-13 978-0-443-31334-9 / 9780443313349
Zustand Neuware
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