Postdoctoral Appointee in AI-Driven Computational Catalysis Argonne National Laboratory in United States

Ghent University in Belgium is advertising a 4-year fully funded PhD in Machine Learning and Quantum Chemistry for the Discovery of PFAS Alternatives . The project sits at the intersection of artificial intelligence , materials science , chemistry , and chemical engineering , with a strong computational focus. The PhD researcher will work on AI-driven methods to map the chemical space of PFAS, generate quantum-chemical datasets, predict physicochemical properties, develop machine learning models...

PhD opportunity in Chemical Engineering at The University of Alabama with research focused on computational catalysis and materials design . The project combines atomistic simulations , machine learning , and computational chemistry/physics methods to understand and predict materials properties. Students will work with Python programming and methods based on wavefunction theory , density functional theory , classical force fields , and kinetic simulations . Candidates with a programming backgrou...

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...

Postdoc and PhD openings are available at CUNY Queens College in the Jang Lab for research on computational modeling of excited-state molecules , quantum technology , and AI . The post highlights a research direction at the intersection of chemistry, physics, and computational methods, with a focus on advanced modeling and quantum/AI-related work. The announcement is for a postdoc and a PhD position. For PhD applicants, the only explicit requirement mentioned is a commitment to quantum/AI . No a...

Texas A&M University is recruiting a postdoc for a collaborative project supported by the Welch Catalyst for Discovery Program . The position centers on the computational design of redox-active polymers for energy storage and other functional materials . The postdoc will develop and apply high-throughput quantum chemistry , molecular dynamics , and machine learning methods to accelerate polymer discovery and help identify promising new materials with experimental collaborators. The work will inv...