Computational Chemist

Ashland Specialty Ingredients, GP

Are you the kind of person that is always thinking, sketching, seeking, and adjusting? Who needs to understand how things work and then figure out how they can work better? Are you a passionate, tenacious, solver who loves to work with others who share your drive? Are you positive, constructive, and ingenious? Are you always solving? Then we’d like to meet you and bet you’d also like to meet us.

Ashland has an exciting opportunity for a Computational Chemist to join our Applied Research Group, in Bridgewater, NJ. This is a very visible, significant role within the company that supports global R&D, including several new technologies, with physics-based modeling and data-driven methods. This position will report to the Open Innovation Leader.

• 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

In more than 100 countries, the people of Ashland LLC. (NYSE: ASH) provide the specialty chemicals, technologies and insights to help…