Machine Learning Meets Quantum Chemistry 發佈日期 2021-02-02
Presented by Dr. Siwen Wang
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:
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Exploring reaction pathways with MedeA tools
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Calculating surface strain effects for core-shell nanoparticles
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Quantifying alloy effects on catalysts
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Studying biopolymer interaction effects on catalysts
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Operating potential effect on the stability of electro-catalysts
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Screening of bimetallic materials using high-throughput
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Analyzing the electronic structure of adsorbates on catalysts
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Applying Bayesian learning approaches to predict site reactivity
Optional Training Session
(select on registration form)
MedeA Training Session: Machine Learning Meets Quantum Chemistry
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 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 Flowcharts, and analysis tools to explore catalytic processes!
Training topics:
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User-friendly structure builder
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Finding stable adsorption site with MedeA Docking
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Transition state search with MedeA Transition State Search (TSS)
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Electronic structure analysis of adsorption site
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Gibbs free energy calculation with MedeA Phonon
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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)
