Computational Chemist

* Design, execute, and analyze molecular simulation to study complex molecular systems and their behaviors relevant to Ashland’s product portfolio.
* Develop AI and machine predictive models
* Develop, optimize, and automate simulation workflows and analysis protocols.
* Grow organizational molecular simulation, AI, and machine learning capabilities, develop models, curate datasets, and support adoption of digital tools across R&D teams.
* Collaborate closely with scientists and cross-functional project teams to translate computational insights into product design recommendations and experimental hypothesis
* Present technical findings, modeling outputs, and recommendations to internal and external audiences, including leadership, project teams, and vendors.
* Prepare clear, well written technical reports, summaries, and documentation, ensuring reproducibility and transparency of computational work.
* Manage multiple projects, estimate timelines and resources, and coordinate efforts to meet timelines.
* Work closely with other R&D sites and technical support teams to solve complex scientific and computational challenges, optimize modeling performance, and align strategic digital initiatives.
* Ensure compliance with company procedures, data governance, safety programs, and responsible AI practices, maintaining high standards of scientific integrity and operational excellence.
* Actively contribute to the organizational goals by taking initiative, executing on goals and focusing on performance and safety
* Improve the organization capacity and capabilities through building collaborative relationships, optimizing diverse talent and utilizing positive communications and influence with others
* PhD in chemistry or a closely related field (e.g., organic chemistry, physical chemistry, chemical engineering, or biochemistry).
* Must be authorized to work in the US.
* Experience using modern computational chemistry and molecular simulation methods, such as quantum mechanics (QM) and molecular dynamics (MD).
* Strong Python skills and experience with the scientific computing ecosystem
* Deep understanding of physical chemistry principles
* Demonstrated record of successful scientific achievements
* Proven ability to work effectively in a collaborative, cross-disciplinary team environment
* Ability to travel within United States and overseas as needed for project support
* Demonstrated responsible and ethical behavior at all times
* The ability to help the company drive greater value through understanding the business, making complex decisions and creating the new and different
* PhD in computational chemistry
* Experience in chemical applications of AI, machine learning, and cheminformatics, including usage of RDKit, molecular graphs, and model validation.
* Experience working on GPU enabled Linux/HPC systems, including job scheduling (e.g., SLURM)
* Familiar with organic chemistry principles
* Knowledge about polymer chemistry and characterization
* Experience using coarse-grained simulation methods
* Experience in parameterization for molecular dynamics simulations
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