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Pilsun Yoo

Postdoctoral Research Associate


Pilsun Yoo is a Postdoctoral Research Associate in the Computational Chemistry and Nanomaterials Sciences Group in the Advanced Computing Methods for Physical Sciences Section of the Computational Sciences and Engineering Division at Oak Ridge National Laboratory (ORNL).


Pilsun Yoo obtained his PhD in Materials Science and Engineering at Purdue University in Indiana (IN) in August 2021. His doctoral thesis focused on the study of chemical reaction and materials properties based on electronic structure calculations and atomistic simulations based on Density functional theory (DFT) methods, classical force fields (CFF) and the machine learning force fields (MLFF). He obtained his Bachelor of Science and Master of Science in Physics department at Hankuk University of Foreign Studies in Seoul, South Korea. The focus of his undergraduate and master studies was the synthesis and characterization of magnetic and catalytic properties of ferrite oxides.

Research topic

Pilsun Yoo is focusing on understanding the chemical conversion process of biomass and the conversion mechanism of heterogenous catalysts using DFT, Density functional tight binding, MLFF to provide insight and deeper understanding of experimental observation.