PhD in Generative AI, Molecular Dynamics, and DFT for Organic Semiconductor Discovery Monash University in Australia

A PhD position is open in the Kenmoe group at the Department of Theoretical Chemistry, Faculty of Chemistry, University of Duisburg-Essen . The project focuses on computer simulations of alcohol oxidation processes on oxide surfaces and collaboration with experimental groups within CRC/TRR 247 . This is a strong fit for candidates interested in theoretical chemistry , computational chemistry , physics , and materials science , especially electronic structure and condensed matter applications. Th...

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...

Tu Delft is advertising a postdoctoral researcher position in the Computational Materials Science section, focused on predicting and mitigating liquid copper infiltration (LCI) in steels via atomistic simulations . The project is part of a broader effort toward sustainable and circular steelmaking , with direct relevance to recycled scrap, electric arc furnace routes, copper-contaminated steels, and copper-induced embrittlement. The successful candidate will work in Team Dey and investigate how ...

The PACE Lab (Predictive Atomistic Computations for Electrochemistry) in the Department of Mechanical Engineering at The University of Tennessee at Chattanooga is recruiting for two opportunities: a Postdoctoral Researcher and a funded M.S. position . The postdoctoral project focuses on machine learning interatomic potentials (MLIPs) for electrochemistry , with applications to electrochemical interfaces and energy materials . Strong candidates will have experience in DFT , molecular dynamics , m...

University of Central Florida (UCF), Department of Physics, is recruiting a Postdoctoral Scholar / Postdoctoral Associate in the Computational Materials for Energy Technologies (CoMET) group led by Assistant Professor Duy Le . The position focuses on computational materials science for energy applications , especially electrocatalysis and battery technologies . The successful candidate will work on modeling solid-solid, liquid-solid, and gas-solid interfaces using DFT , GC-DFT , MD (including AI...