PhD Position: Battery Interface Design Using AI-Driven Modelling and Multiscale Simulations Vrije Universiteit Brussel in Belgium

PhD opportunity at Nanyang Technological University (Singapore) in AI-enabled atomistic modelling of dynamic interfaces in alcohol electro-oxidation . This funded PhD project, supervised by Prof Zhichuan Jason Xu in the School of Materials Science and Engineering , focuses on understanding how catalyst reconstruction and interfacial proton transfer control alcohol electro-oxidation. The research is centered on nickel-based (oxy)hydroxides and aims to reveal how evolving catalyst structures influ...

Lawrence Berkeley National Laboratory is advertising a postdoctoral position in the Energy Technologies & Systems Division in Berkeley, California, USA . The role sits in the Jain (HackingMaterials) group and the Applied Energy Materials group , working on autonomous AI-driven materials discovery and catalyst discovery across two DOE/ARPA-E projects. Research themes include building simulation agents to predict materials properties such as Li-ion conductivity , validating predictions against aut...

The University at Buffalo is recruiting a Postdoctoral Associate in the Department of Materials Design and Innovation , working in the Peng Research Group . This is a research-intensive opportunity at the intersection of scientific AI , atomistic simulation , computational catalysis , and data-driven materials discovery . The successful candidate will contribute to a U.S. Department of Energy Genesis Mission project focused on developing closed-loop and agentic AI workflows for chemical-manufact...

PhD opportunity at the University of Southampton in predictive models for battery interfaces , combining quantum simulations , atomistic modelling , computational chemistry , machine learning , and electrochemistry . The project focuses on the solid electrolyte interphase (SEI) , a critical region in batteries that strongly affects performance and lifetime. You will work on large-scale quantum simulations using ONETEP together with reactive AI-driven force fields to build high-fidelity models of...

The Computational Chemistry research group at the Futuristic Science Research Center (FSRC), Walailak University, Thailand, is inviting new Ph.D. applicants through the Innovative Science and Technology (IST) Program. This opportunity is centered on computational chemistry and related research directions, including molecular dynamics (MD) simulations, density functional theory (DFT) calculations, catalysis and surface science, nanomaterials and functional materials, electrochemistry and energy m...