SLAC National Accelerator Laboratory
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Ruchika Mahajan
Postdoctoral Scholar, Photon Science, SLAC
BioRuchika Mahajan is a Postdoctoral Research Fellow at the SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University and SLAC National Accelerator Laboratory. Her research combines first-principles simulations, microkinetic modeling, and machine learning to understand and design functional materials, from strongly correlated transition-metal oxides to electrocatalysts for CO2 reduction.
She received her Ph.D. and M.Sc. (Integrated Ph.D.) from the Indian Institute of Technology (IIT) Mandi, India, in 2022, where she studied MnO2 polymorphs using Hubbard-corrected density functional theory (DFT+U, DFT+U+V) and computed magnetic exchange interactions with automated AiiDA workflows. Her work on intersite Hubbard interactions has been published in Physical Review Materials the Journal of Physical Chemistry C, and Physical Review B.
At SUNCAT, she develops open-source software and AI-ready data infrastructure for computational and experimental catalysis. She is the lead developer of the Experimental Catalysis Hub (CatHub), AutoCatLab (high-throughput DFT and COHP bonding analysis), and AutoCatKinetics (automated microkinetic modeling), and she builds agentic LLM tools that run computational catalysis workflows. She also combines COHP-derived electronic descriptors with graph neural networks to predict catalyst stability and activity.
