Senior Scientist, Computational Materials Solutions

About this role

Job Title:

Senior Scientist, Computational Materials Solutions

Job Description:

The Role Entegris is currently seeking a   Senior Scientist ,   Computational Materials Solutions   to join our   Digital Innovation Team   in the   Technology and Innovation organization within our Materials Solutions (MS) business . This position will be   remote.   

This role focuses on accelerating innovation by combining computational science, machine learning, and domain   expertise   to deepen scientific understanding, guide experimentation, and translate research breakthroughs into scalable technologies for Molecular & Engineering Solutions (MES) business unit. You will translate MES business and technology priorities into actionable computational approaches, including molecular and materials modeling, predictive simulation, statistical and hybrid methods, and scientific data analysis. You will work in close partnership with experimental scientists, engineers, R&D leaders, and cross-functional technology teams to develop solutions that inform materials design, process development, product performance, and next generation technologies. The ideal candidate brings deep quantitative rigor, curiosity-driven problem solving, and the ability to bridge theory, data, and experimentation.  

What   You’ll   Do  

• Develop and apply molecular,   statistical   and computational, chemistry-informed solutions to investigate material behavior, process mechanisms, and guide materials design.  

• Support MES product and technology development programs through AI/ML, predictive simulations, structure-property analysis, design-of-experiments support, optimization, and reusable computational workflows.  

• Integrate simulation data, experimental results, and domain knowledge to support hypothesis generation, experiment prioritization, and model-based interpretation of R&D results.  

• Perform model calibration, verification, validation, sensitivity analysis, and uncertainty quantification to build scientific confidence in computational recommendations.  

• Translate computational outputs into actionable guidance for MES scientists, engineers, and leaders, including clear communication of assumptions, limitations, uncertainty, and decision implications.  

• Build reusable solution libraries, workflows, documentation, and technical knowledge assets that can be applied across MES priorities and broader Materials Division R&D needs.  

• Communicate modeling assumptions, results, and insights clearly to technical and non-technical stakeholders. Document methods and results in technical reports, internal publications, and knowledge repositories.  

What   We   Seek  

• M.S. or Ph.D. in Chemistry, Materials Science, Physics, Engineering, or related scientific discipline.  

• Strong foundation   in computational materials science, computational chemistry, molecular modeling, statistics, scientific computing, and simulation  

• Experience supporting research, experimentation, or early-stage technology development.  

• Ability to connect computational results to physical or chemical mechanisms and translate those results into practical R&D decisions.  

• Working knowledge of model verification, validation, uncertainty quantification, documentation, simulation data management, model reuse, and lifecycle governance.  

• Hands-on experience developing computational, simulation, or data-driven solutions using Python and scientific libraries such as NumPy, pandas, scikit-learn,   PyTorch , TensorFlow, or related tools.  

• Strong collaboration, stakeholder-management, and communication skills with the ability to present complex technical work clearly to scientific, engineering, and business audiences.  

Preferred Qualifications  

• 1-3 years of experience in materials science, chemistry, semiconductor, life sciences, energy, or advanced manufacturing R&D.  

• Demonstrated success combining experimental data with modeling and AI to guide discovery or development.  

• Experience with design-of-experiments (DoE), optimization, or Bayesian methods.  

• Familiarity with visualization, notebooks, or technical storytelling for R&D audiences.  

• Publications, patents, or significant internal research contributions.  

Why Work at Entegris  

Lead. Inspire. Innovate. Define Your Future.  

Not everyone who works for a global company shares the same background,   experiences and perspectives. We   leverage   the differences of our employees to    bring   new ideas   to the table. Every employee throughout the company is   encouraged to share input on projects and initiatives. Our decision-making   process is truly a collaborative effort as we realize there are leaders at every   level of the organization. We put our values at the core of how we   operate   as an   organization — not just when   it’s   convenient, but in a lasting and meaningful   way. We want the time and energy you spend here to have a positive impact on   your   life inside and outside of the office.  

What   We   Offer  

Our   total   rewards   package   goes   above   and   beyond   just   a   paycheck.   Whether   you’re   looking to build your career, improve your health, or protect your wealth, we offer generous benefits to help you achieve your goals.  

• Compensation: $100,500 - $125,500 per year range with actual pay dependent on candidate overall skills for the role • Generous   401(K)   plan   with   an   impressive   employer   match  

• Excellent   health,   dental   and   vision   insurance   packages   to   fit   your   needs  

• Flexible   work   schedule   and   11   paid   holidays   a   year  

• Paid   time   off   (PTO)   policy   that   empowers   you   to   take   the   time   you   need   to   recharge  

• Education   assistance   to   support   your   learning   journey  

• Values-driven   culture   with   colleagues   that   rally   around   People,   Accountability,   Creativity   and   Excellence  

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