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Mechanistic and Structural Sources of Complexity in the Atomic Scale Simulation of Brønsted Acidic Zeolite Catalysts
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.
Dr. Céline Chizallet from IFP Energies nouvelles
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