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The ISE research program aims at resolving the mechanistic picture behind chemical processes in complex environments. It rests on a solid computational and theoretical chemistry foundation aiming at constructing a resolved molecular-level description of chemical reaction networks and identifying key parameters for their control and optimization. The key ingredient of this strategy is the transition to “operando” modeling in computational chemistry and catalysis and its integration with the experimental workflow. The grand challenge is to arrive at a general-purpose theory-guided catalyst development strategy to address key scientific challenges of the modern catalysis and materials sciences related to the needs of the society to establish a greener and more sustainable chemical industry.
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Journal of CO2 Utilization (2024): 102718
CHEMPLUSCHEMpp.e202300702-e202300702, (2024)
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ACS CATALYSISno. 8 (2023): 5205-5212
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ACS CATALYSISno. 20 (2023): 13310-13318
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Chemical communications (Cambridge, England)no. 13 (2023): 1757-1768
Journal of the American Chemical Societyno. 32 (2023): 17710-17719
ACS SUSTAINABLE CHEMISTRY & ENGINEERINGno. 42 (2023): 15492-15502
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