Senior Scientist, Computational Materials Solutions

Entegris; Danbury (CT); On-site; USD 101,000 - 126,000; Full time

Benefits offered by this job

Salary: $100,500 - $125,500 per year

401(k) with employer match

Health, dental, and vision insurance

Flexible work schedule

Paid holidays

Education assistance

Values-driven culture

Job summary

Entegris is seeking a Senior Scientist, Computational Materials Solutions to join the Digital Innovation Team within the Technology and Innovation organization of the Materials Solutions (MES) business. This role blends computational science, machine learning, and domain expertise to translate research into scalable technologies for MES.

You will work with experimental scientists and cross-functional teams to develop predictive models, design experiments, and deliver actionable insights for

Qualifications

• MS/PhD in Chemistry, Materials Science, Physics, Engineering, or related field.
• 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 for practical R&D decisions.

Responsibilities

• Develop molecular, statistical and computational chemistry-informed solutions to study material behavior and guide materials design.
• Support MES product and technology development programs through AI/ML, predictive simulations, and design-of-experiments.
• Integrate simulation data with experiments to support hypothesis generation and model interpretation.
• Perform model calibration, verification, validation, and uncertainty quantification.

Skills

Python

Machine learning

Collaboration

Communication

Problem solving

Quantitative analysis

Education

MS/PhD in Chemistry, Materials Science, Physics, or Engineering

Tools

NumPy

Pandas

scikit-learn

PyTorch

TensorFlow

Job description

Job Title

Senior Scientist, Computational Materials Solutions

Job Description

The Role

Entegris is currently seeking aSenior Scientist,Computational Materials Solutionsto join ourDigital Innovation Teamin theTechnology and Innovation organization within our Materials Solutions (MS) business.

This role focuses on accelerating innovation by combining computational science, machine learning, and domainexpertiseto 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,statisticaland 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 foundationin 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 inmaterials science, chemistry, semiconductor, life sciences, energy, or advanced manufacturing R&D.
• Demonstrated success combiningexperimental data with modeling and AIto 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. Weleveragethe differences of our employees tobringnew ideasto the table. Every employee throughout the company isencouraged to share input on projects and initiatives. Our decision-makingprocess is truly a collaborative effort as we realize there are leaders at everylevel of the organization. We put our values at the core of how weoperateas anorganization - not just whenit'sconvenient, but in a lasting and meaningfulway. We want the time and energy you spend here to have a positive impact onyourlife inside and outside of the office.

What we offer

Ourtotalrewardspackagegoesaboveandbeyondjustapaycheck.Whetheryou'relooking 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
• Generous401(K)planwithanimpressiveemployermatch
• Excellenthealth,dentalandvisioninsurancepackagestofityourneeds
• Flexibleworkscheduleand11paidholidaysayear
• Paidtimeoff(PTO)policythatempowersyoutotakethetimeyouneedtorecharge
• Educationassistancetosupportyourlearningjourney
• Values-drivenculturewithcolleaguesthatrallyaroundPeople,Accountability,CreativityandExcellence

Entegris does not provide immigration-related sponsorship for this role. Do not apply for this role if you will need Entegris immigration sponsorship (e.g., H1B, TN, STEM OPT, etc.) now or in the future.

At Entegris we are committed toprovidingequal opportunity to all employees and applicants. Our policy is to recruit, hire, train, and reward employees for their individual abilities, achievements, and experience without regard to race, color, religion, sexual orientation, age, national origin, disability, marital or military status.