Event Date
Tuesday, 26 May 2026 2:00 pm ~ 3:00 pm
Speaker
Assistant Professor Prashun Gorai
（Chemical & Biological Engineering, Rensselaer Polytechnic Institute,
Troy, NY）
Title
“From Atoms to Applications: Computational Discovery and Design of Functional Materials”
Abstract
Technological developments often rely on specifically designed materials and molecules. The increasing pace of technology development, coupled with rising energy needs and climate challenges, requires faster approaches for materials discovery. Historically, materials have been discovered by trial-and-error approaches that rely on chemical intuition. Designing materials with tailored properties is challenging because of the astronomical number of possible compounds and structures, and materials behaviors that do not adhere to standard chemical intuition. In this talk, I will share examples from our work on the computational discovery and design of functional materials, specifically focusing on wurtzite ferroelectrics for energy-efficient data storage and inorganic solid electrolytes for energy storage. We employ first-principles computations, high-throughput computing, and machine learning in close collaboration with experiments to discover novel materials and generate new materials design principles, with the goal to accelerate materials discovery and guide experimental realization.
Chair
Prof. Aleksandar Staykov
(Advanced Energy Conversion Systems Thrust)
Language
English
