Thank you for registering.
Webinar
Machine-Learning-Quantum Chemistry-Catalysts
Presented by Dr. Siwen Wang
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)
Check your email for links and calendar
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 VASP, MedeA 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)