Computational Chemistry Research Postdoctoral Appointment U.S. Department of Defense (DOD) in United States

Sandia National Laboratories is advertising a Postdoctoral Appointee in Atomistic Modeling / Machine Learning for its Computational Materials Science Department. The role focuses on combining density functional theory (DFT) , machine learning (ML/AI) , and atomistic simulation to accelerate multiscale modeling of reactive systems and catalysis. Research activities include building a high-throughput DFT workflow to sample chemical reactions, developing ML frameworks to predict reaction events, in...

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...

George Washington University is recruiting a Postdoctoral Associate in the Department of Chemistry for a newly funded multi-institutional project on the de novo design of functional and safer chemicals . The project combines computational/theoretical chemistry , molecular simulation , data analysis , and predictive modeling to build mechanistically grounded relationships between molecular properties and chemical function, toxicity, bioaccumulation, and environmental degradation. Initial applicat...

Friedrich Schiller University Jena is seeking a research associate for a doctoral qualification project in theoretical chemistry and computational materials modelling within the working group of Prof. Doreen Mollenhauer at the Institute of Technical Chemistry and Environmental Chemistry. The position contributes to the DFG-funded project “Proton Conductivity in Solid Electrolytes for Advanced Low-Temperature Electrochemical Ammonia Synthesis” , part of the SPP 2370 “Nitroconversion” Priority Pro...

Oak Ridge National Laboratory (ORNL) is recruiting a Postdoctoral Research Associate in modeling reaction chemistry in condensed-phase systems . The position is based in the Chemical Dynamics Group, Chemical Transformation Section, Chemical Sciences Division, Physical Sciences Directorate at ORNL in Oak Ridge, Tennessee, United States . The research focuses on computational chemistry , reaction chemistry , molecular dynamics , statistical mechanics , Markov-state models , density functional theo...