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Intranet

Prof. Núria López

Simulations in Catalysis

Research Overview

Our group uses computational techniques to understand catalytic performance. Catalyst evolve under reaction conditions and list of reactions involved in a reaction network can be very large so computational simulations face the challenges associated to combinatorial explosions in terms of the number of configurations. These effects are ubiquitous in photo-electro-catalysis and our group develops strategies based on traditional Density Functional Theory, multiscale modeling and Machine Learning techniques to try to understand the role of the different elements in a catalyst.

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