26.09.23 Computational Chemistry Postdoc

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Date: Wed Sep 23 09:59:44 2026

Subject: 26.09.23 Computational Chemistry Postdoc Postdoctoral Research Associate in Computational Chemistry, Machine Learning & Chemical Design The Kostal Research Group at The George Washington University (GWU) is seeking a postdoctoral researcher to join a newly funded multi-institutional project developing computational frameworks for the de novo design of functional and safer chemicals. The GWU team leads the project's physics-based modeling effort, integrating quantum chemistry, molecular simulation, data science, and predictive modeling to develop mechanistically grounded relationships connecting molecular properties with chemical function, toxicity, bioaccumulation, and environmental degradation. Successful candidate should have strong training in computational/theoretical chemistry and experience analyzing chemical or molecular datasets. Relevant expertise may include electronic-structure calculations, molecular simulation, chemoinformatics, QSAR/QSPR development and statistical modeling. Experience with machine learning, deep learning, generative AI, or AI-enabled molecular design is highly desirable. The position will involve close collaboration with experimental toxicology, AI/design and exposomics teams at partner institutions and provides an opportunity to work at the interface of fundamental computational chemistry, green chemistry, toxicology and emerging AI methods. Applicants should hold, or expect to receive, a Ph.D. in computational chemistry or a closely related field. Strong quantitative skills, scientific independence, and an interest in interdisciplinary research, safer chemical design and mentorship of junior colleagues are essential. Location: George Washington University, Washington, DC Start date: Flexible; preference for an early start. Please send a CV, brief description of research interests and relevant computational experience, and contact information for references to Prof. Jakub Kostal (jkostal]^[gwu.edu). NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!! All @ signs were changed to ]^[ to fight spam. Before you send e-mail, you need to change ]^[ to @

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