PhD in Chemical Engineering: Computational Catalysis and Materials Design The University of Alabama in United States

Argonne National Laboratory is recruiting a Postdoctoral Appointee in AI-driven computational catalysis within the Chemical Sciences and Engineering Division. This position sits at the intersection of computational catalysis , quantum chemistry , electronic structure theory , and artificial intelligence . The successful candidate will use first-principles and quantum mechanical calculations to study catalytic active sites and reaction pathways in heterogeneous catalytic systems, while also devel...

University at Buffalo is hiring a Postdoctoral Associate in Agentic AI × Computational Catalysis within the Peng Research Group . The position sits at the intersection of scientific AI , first-principles atomistic simulations , computational catalysis , and data-driven materials discovery , with primary support for the DOE Genesis Mission project. The postdoc will also benefit from access to world-class AI computing through Empire AI and collaboration with a multi-institutional DOE team. This op...

University of Wisconsin-Madison is seeking a postdoctoral researcher in the group of Ying Li (Associate Professor) to work on machine-learned interatomic potentials (MLIPs) for hybrid organic–inorganic perovskites (HOIPs) . The project combines MLIPs , density-functional theory (DFT) , molecular dynamics , and machine learning to study finite-temperature phase behavior , structural dynamics , and electromechanical properties . The post mentions that the work builds on recent DFT–ML research on p...

The PACE Lab (Predictive Atomistic Computations for Electrochemistry) in the Department of Mechanical Engineering at The University of Tennessee at Chattanooga is recruiting for two opportunities: a Postdoctoral Researcher and a funded M.S. position . The postdoctoral project focuses on machine learning interatomic potentials (MLIPs) for electrochemistry , with applications to electrochemical interfaces and energy materials . Strong candidates will have experience in DFT , molecular dynamics , m...

University of Central Florida (UCF), Department of Physics, is recruiting a Postdoctoral Scholar / Postdoctoral Associate in the Computational Materials for Energy Technologies (CoMET) group led by Assistant Professor Duy Le . The position focuses on computational materials science for energy applications , especially electrocatalysis and battery technologies . The successful candidate will work on modeling solid-solid, liquid-solid, and gas-solid interfaces using DFT , GC-DFT , MD (including AI...