Machine Learning Meets Quantum Chemistry: Using Theory, Data, and Experiments to Design Catalysts

Customers: go to My Materials Design for access to all webinar slides.

Catalysis is the cornerstone of modern chemical industry. Catalysts not only convert the natural resources into products we can use in our daily lives, but also aid to solve the hazardous side reaction issues.  A suitable catalyst should minimize the energy penalty of the reaction and maximize the selectivity to desired products. This webinar will discuss some of the ways MedeA can be used to understand reaction mechanisms, then incorporate machine learning technics to accelerate catalysts discovery and advance catalysis theory.


  • Explore reaction pathways with MedeA tools

  • Calculate surface strain effect of core-shell nanoparticles

  • Quantify alloy effect on catalysts

  • Study biopolymer interaction effect on catalysts

  • Operating potential effect on the stability of electro-catalysts

  • High-throughput screening of bimetallic materials

  • Electronic structure of adsorbates on catalysts

  • Bayesian learning approach to predict site reactivity


Optional Training Session

(select on registration form)


MedeA Training Session: Orbital Level Understanding of Adsorbate-Surface Interactions in Catalysis


Thursday, February 11th: 10:00 am PDT / 11:00 am MDT / 12 pm CDT / 1 pm EDT (USA) / 7:00 pm Europe (CET) / 11:30 pm India (IST)


The week following the webinar, Dr. Wang and the Materials Design Support Team, will lead a MedeA training session. This training is open to everyone. Learn to use the MedeA GUI, MedeA VASPMedeA Phonon, MedeA Flowcharts, and analysis tools to explore catalytic processes! 


Training topics:

  • User-friendly structure builder

  • Finding stable adsorption site with MedeA Docking

  • Transition state search with MedeA Transition State Search (TSS)

  • Electronic structure analysis of adsorption site

  • Gibbs free energy calculation with MedeA Phonon

  • Generate large and consistent sets of computed data and descriptors with the MedeA Descriptors HT (high-throughput) module


Thursday, February 11th: 10:00 am PDT / 11:00 am MDT / 12 pm CDT / 1 pm EDT (USA) / 7:00 pm Europe (CET) / 11:30 pm India (IST)

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