Bio
Noor Md Shahriar Khan joined the Advanced Computing for Chemistry and Materials group at Oak Ridge National Laboratory in January 2025 as a Postdoctoral Research Associate. His research focuses on lanthanide-aqua complexes, employing high-level electronic structure theory to explore their intricate electronic and magnetic properties. Specifically, he performs multireference calculations to investigate the effects of spin-orbit coupling and relativistic interactions, with a particular interest in their potential as single-molecule magnets (SMMs) for quantum materials.
Before joining ORNL, Shahriar honed his expertise at the Georgia Institute of Technology, where he applied quantum chemistry and molecular dynamics simulations to study electrochemical reactions, particularly anodic coupling reaction mechanisms, using Density Functional Theory (DFT)-based molecular dynamics. At ORNL, he leverages the advanced computational resources of the Oak Ridge Leadership Computing Facility to conduct large-scale parallel calculations, advancing the understanding of lanthanide-aqua complexes for applications in quantum chemistry and materials design.