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  • Katherine Hollingsworth

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


Upcoming Webinar and Training Session

Catalysis is the cornerstone of the modern chemical industry. Catalysts not only convert natural resources into the products that we use in our daily lives, but they also reduce unwanted reactions and increase process efficiency. Catalysts minimize the energy penalty of reactions and maximize selectivity for desired products. In this webinar we will describe some of the ways that MedeA can be used to understand reaction mechanisms, and discuss the incorporation of machine learning techniques to accelerate catalyst understanding and discovery. Webinar topics include:

  • Exploring reaction pathways with MedeA tools

  • Calculating surface strain effects for core-shell nanoparticles

  • Quantifying alloy effects on catalysts

  • Studying biopolymer interaction effects on catalysts

  • Operating potential effect on the stability of electro-catalysts

  • Screening of bimetallic materials using high-throughput

  • Analyzing the electronic structure of adsorbates on catalysts

  • Applying Bayesian learning approaches to predict site reactivity

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

The week following the webinar, Dr. Wang and the Materials Design Support Team invite you to attend a MedeA training session. This training is open to everyone. Learn to use the MedeA GUI, MedeA VASP, MedeA Phonon, MedeA Gaussian, 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 and MedeA Gaussian

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

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Webinar and Training Dates

Tuesday, February 2nd: 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) Wednesday, February 3rd: 7:00 am PDT / 10:00 am EDT (USA) 4:00 pm Europe (CET) Thursday, February 4th: 8:00 am Europe (CET) 12:30 pm India (IST) 3:00 pm China (CST) 4:00 pm Japan (JST)

MedeA Training

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)

*Registrations will also include a link to the recording and slides after the live session ends.


Dr. Siwen Wang

Siwen Wang is an application and support scientist on the Materials Design team. Siwen graduated from Virginia Tech with a Ph.D. degree in Chemical Engineering. She has extensive research experience in applying density-functional theory, molecular dynamics, and machine learning to the study of catalysis and surface science as well as energy capture and storage.



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