Computational Chemist

Ashland • Bridgewater, NJ

10h

About The Position

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 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. The responsibilities of the position include, but are not limited to, the following:

Requirements

• 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

Nice To Haves

• 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

Responsibilities

• 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

Benefits

• industry competitive salary and benefits
• pay-for-performance incentive plans
• a diverse work environment where employees feel challenged and valued
• opportunities for development and advancement throughout our global organization

What This Job Offers

• Job Type: Full-time
• Career Level: Mid Level
• Education Level: Ph.D. or professional degree