Postdoctoral Appointee in Computational Chemistry and Atomistic Modeling Argonne National Laboratory in United States

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...

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...

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...

Postdoctoral Scholar in Computational Chemistry and Machine Learning at the University of Pittsburgh . The Peng Liu group is hiring a postdoctoral scholar to work on computational chemistry for catalytic organic reactions, with a strong emphasis on mechanism discovery and predictive catalyst/reaction design. The project combines transition-metal catalysis , organic reaction mechanisms , biocatalysis , and machine learning to study C–H/C–C activation, alkene functionalization, cross-coupling, lig...

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...