PhD Opportunity in Computational Chemistry and Photochemistry for Porous Organic Cages Instituto de Nanociencia y Materiales de Aragón, CSIC – Universidad de Zaragoza in Spain

Open PhD and Postdoc positions are available at the Max Planck Institute for Chemistry in Mainz, Germany, in the area of AI-driven molecular modeling for atmospheric organic reactions and multiphase/interfacial chemistry . The project is co-supervised by Prof. Yafang Cheng (Director, Aerosol Chemistry Department) and Dr. Huan Yang (Research Team Leader, Nanoscale Theory and Modeling). Research topics include autonomous reaction discovery using quantum chemistry, machine learning, and automation ...

Aditya Nandy, Assistant Professor of Chemical and Biomolecular Engineering at the University of California, Los Angeles (UCLA), is recruiting up to 2 PhD students for the Molecular Modeling Laboratory starting Fall 2027. The group works on molecular modeling and computational research spanning physics-based and data-driven methods, including quantum chemistry, molecular dynamics, continuum modeling, and generative AI. Research interests include AI for chemistry, computational chemistry, multi-sc...

ICMAB-CSIC is advertising a postdoctoral position in Modelling of Organic Materials within the DOMMINO Project . The opportunity is hosted by the Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) , located at the UAB campus in Bellaterra (Barcelona), Spain. The post is focused on research in materials science , with strong relevance to chemistry , physics , and computational modelling of organic materials. Application deadline: 20 September 2026. No funding details, eligibility requirem...

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...

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...