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Mechanistic and Structural Sources of Complexity in the Atomic Scale Simulation of Brønsted Acidic Zeolite Catalysts
Dr. Céline Chizallet from IFP Energies nouvelles
The talk will highlight the importance of first principles calculations in understanding proton-exchanged zeolite catalysts, focusing on DFT, AIMD, and advanced methods like RPA and MLPT to improve reaction mechanism predictions and explore bio-sourced molecule transformations.
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