PhD in Machine Learning and Quantum Chemistry for PFAS Alternatives Ghent University in Belgium

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...

The Laboratory for Chemical Technology (LCT) at Ghent University is offering a fully funded PhD position focused on automated kinetic model generation for heterogeneous catalytic systems. The research bridges computational chemistry, kinetic modelling, machine learning, and chemoinformatics to accelerate sustainable chemical production processes. The successful candidate will contribute to the development of Genesys, an in-house kinetic model generator, by extending its framework with new reacti...

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...

Xi'an Jiaotong-Liverpool University (XJTLU) is hiring postdoctoral researchers in computational chemistry , porous materials , artificial intelligence / machine learning , and photo-catalysis . The position sits in the School of Science and is linked to the XJTLU Technology Transfer Centre (XTTC) postdoctoral work station, with research directions spanning molecular simulation, quantum chemistry, gas storage and separation, carbon capture and conversion, and advanced photocatalysts for energy an...

PhD opportunity in battery modelling, electrochemical interfaces, atomistic modelling, first-principles simulations, and machine-learned interatomic potentials at CIC energiGUNE in Vitoria-Gasteiz, Spain . The Modelling and Simulation group is recruiting a PhD candidate for e-ChemIn , a Marie Skłodowska-Curie Actions Doctoral Network focused on understanding and engineering electrochemical interfaces for next-generation energy technologies. The selected doctoral candidate will study how buried e...