Computational Insights into Catalytic Transformations

Computational Insights into Catalytic Transformations

Biosca, Maria

Elsevier Science Publishing Co Inc

10/2024

246

Dura

9780443313349

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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 Dieguez, Oscar Pamies and Maria Biosca
3. Molecular Modelling of encapsulation and reactivity within metallocages
Gregori Ujarque, Merce Alemany-Chavarria and Giuseppe Sciortino
4. On the role of computational chemistry in the design of artificial metalloenzymes
Jean-Didier Marechal and Agusti Lledos
5. Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates
Albert Sole and Jordi J. Carbo
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Quantum Chemical Investigations; Electrophilic F/CF3/SCF3 Transfer; Hypervalent Iodine Reagents; DFT; Experimental Studies; Enantioselective Catalysis; Rationalization; Prediction; Molecular Modelling; Encapsulation; Reactivity; Metallocages; Computational Chemistry; Design; Artificial Metalloenzymes; Computational Modelling; Catalytic Oxidation Reactions; H2O2; Transition Metal-Substituted Polyoxometalates