Computational Chemist

Ashland Inc. • Bridgewater, NJ

1d

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: 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 In order to be qualified for this role, you must possess the following: PhD in chemistry or a closely related field (e.g., organic chemistry, physical chemistry, chemical engineering, or biochemistry). 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 Must be authorized to work in the United States 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 The following skill sets are preferred by the business unit: 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 customers create new and improved products for today and sustainable solutions for tomorrow. Our chemistry is at work every day in a wide variety of markets and applications, including architectural coatings, automotive, construction, energy, personal care and pharmaceutical. Visit www.ashland.com to see the innovations we offer. At Ashland our vision is to be a leading, global specialty chemicals company whose inspired and engaged employees add value to all we touch. In fact our people, employees, customers and vendors define who we are. They are the driving force behind everything we do. Not only do we value our customers but we value our employees, and we work to offer them a dynamic and challenging environment. We hold ourselves to high standards at Ashland, and we value integrity and honesty. Ashland has a history of attracting the best people and keeping them. The reasons are simple: industry competitive salary and benefits, pay-for-performance incentive plans and a diverse work environment where employees feel challenged and valued. People come to Ashland and stay. As a growing Fortune 500 specialty chemicals company, we offer opportunities for development and advancement throughout our global organization. Our values define who we are and what we care about as a company. If you are looking for a relationship with a company instead of simply a job, this may be a great fit. Ashland is proud to be an Equal Opportunity Employer Minorities/Women/Veterans/Disabled/Gender Identity/Sexual Orientation. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, gender identity, sexual orientation, national origin, or protected veteran status and will not be discriminated against on the basis of disability. NOTE: We do not accept resumes from external staffing agencies or independent recruiters for any of our openings unless we have a signed recruiting agreement in place to fill a specific position. Infinite possibilities Creating good chemistry isn’t just about what happens when you add the right ingredients together. It’s about what happens when the right people are one of the ingredients. Good chemistry – the kind that can transform a market or a world – is what makes Ashland different and what makes us better. If you’re passionate about the infinite possibilities created through good chemistry, we have a rewarding and challenging opportunity for you to help us make great things happen every day for our customers, our communities, our investors and our colleagues around the world.

Requirements

• PhD in chemistry or a closely related field (e.g., organic chemistry, physical chemistry, chemical engineering, or biochemistry).
• 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
• Must be authorized to work in the United States
• 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
• 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