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SantiagoMorandi/README.md
  • 👋 Hi, I’m @SantiagoMorandi, I am in italian chemical engineer, currently doing my PhD at ICIQ (Spain) in the Núria López group.
  • 👀 I’m interested in chemical engineering, specifically in heterogeneous catalysis (DFT, microkinetic modeling) and process engineering (Reactor design and process control).
  • 🌱 I’m currently learning deep learning (graph neural networks) methods.
  • 💞️ I’m looking to collaborate on chemistry-related problems!
  • 📫 Contact me by sending an email to smorandi@iciq.es

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  1. LopezGroup-ICIQ/care LopezGroup-ICIQ/care Public

    Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quan…

    Python 23 5

  2. LopezGroup-ICIQ/gamenet_uq LopezGroup-ICIQ/gamenet_uq Public

    Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

    Python 6

  3. LopezGroup-ICIQ/amuse LopezGroup-ICIQ/amuse Public

    Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions

    HTML 17 3