Monash/Bayreuth Double PhD Degree Opportunity: Accelerating organic semiconductor discovery with generative AI, molecular dynamics and DFT Monash University in Australia

Monash University is advertising a double PhD degree opportunity with the University of Bayreuth for a project on accelerating organic semiconductor discovery with generative AI, molecular dynamics, and density functional theory (DFT) . The research sits at the intersection of materials science , computational chemistry , scientific machine learning , and physics , with a focus on designing next-generation organic semiconductor materials with tailored optoelectronic properties. The program is pa...

The Sustainable Materials Engineering (SUME) research group at Vrije Universiteit Brussel (VUB) is offering an urgent PhD position focused on battery interface design using AI-driven modelling and multiscale simulations. The project sits at the intersection of advanced battery materials, computational chemistry, and machine learning. It aims to understand and engineer solid-solid and solid-liquid interfaces through an integrated modelling framework spanning atomistic methods such as DFT, AIMD, a...

Argonne National Laboratory’s Materials Science Division is recruiting a Postdoctoral Appointee in Computational Chemistry at the Argonne campus in Lemont, Illinois, USA . The project focuses on computational materials chemistry , atomistic modeling , and the behavior of soft materials under operating conditions. The successful candidate will carry out nonequilibrium molecular dynamics (NEMD) simulations using conventional force fields and machine learning potentials , including foundation model...

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...

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...