Webinars

Computational modeling using density functional theory (DFT) has become instrumental in understanding the complex mechanisms of heterogeneous catalysis. In this webinar, Ray Miyazaki will demonstrate how advanced DFT approaches can provide crucial insights into catalytic processes, focusing on silica-supported cobalt catalysts for CO₂ hydrogenation. He will showcase how support modifications with various metals (Mg, Al, Ca, Ti, and Zr) influence catalyst performance and selectivity by altering metal-support interactions at the atomic level.

Computational modeling of solid electrolytes for next-generation battery materials has emerged as an essential tool for materials discovery and optimization. In this webinar, Alex Tkatchenko will showcase how materials like the argyrodite family Li₆PS₅X, among the most promising solid electrolytes, require careful treatment of non-local electronic effects to provide accurate predictions. This is particularly important for predicting phenomena like site disorder and ion migration barriers, which directly impact macroscopic conductivity. Mariana Rossi will talk about techniques to calculate vibrational spectroscopy cross-sections for periodic systems (solids and liquids) in FHI-aims.

Explore the critical role of dispersion-corrected hybrid density functional theory in determining material properties, from pharmaceutical efficacy to semiconductor performance. This webinar and hands-on demonstration features Dr. Volker Blum's talk on efficient all-electron hybrid density functionals and the properties of organic-inorganic hybrid semiconductors, as well as Dr. Marcus Neumann's introduction to the THRu(ST) method for crystal structure prediction in pharmaceuticals.