Scientist II, Modeling & Simulation

Entegris•Danbury, CT

4d•Onsite

About The Position

Entegris is seeking a Scientist II, Modeling & Simulation to join its Modeling & Simulation team at the Danbury, Connecticut facility. The team applies computational methods to understand material properties, evaluate potential materials and formulations, and support semiconductor technology and product development. In this role, you will contribute to atomistic, molecular, and data modeling and simulation by applying established computational methods, models, and tools. You will work with experienced team members and cross-functional partners to support projects across a variety of materials and semiconductor applications. The position includes generating DFT training sets for fine-tuning Machine Learning Interatomic Potentials (MLIP), supporting the evaluation and application of AI-based tools, and communicating results to project stakeholders. The role follows established models, parameters, codes, procedures, calculations, and documentation practices, while contributing to method improvements with technical guidance. Entegris offers a values-driven, collaborative culture and a total rewards package that includes compensation of $95,000–$120,000 per year, benefits, paid time off, and education assistance.

Requirements

M.S. in Chemistry, Materials Science, Chemical Engineering, Physics, or a related field, focused on computational chemistry, molecular dynamics, materials modeling, or a related discipline.
Working knowledge of atomistic, molecular, or data modeling and simulation using commercial or open-source software.
Familiarity with Linux environments.
Familiarity with one or more modeling and simulation tools such as LAMMPS, GROMACS, Quantum ESPRESSO, CP2K, VASP, xTB, or COSMO-RS/SAC.
Exposure to or familiarity with AI/ML tools and approaches used in material development.
Working knowledge of Python or C/C++ for computational modeling, data analysis, or AI/ML applications; Python is preferred.
Strong communication and collaboration skills, including the ability to work with different stakeholders and cross-functional teams.
Basic understanding of semiconductor processes and/or materials.
Ability to understand project requirements, execute assigned modeling and simulation work, and apply established computational approaches to technical problems.
Ability to analyze results, identify issues, and make appropriate adjustments with guidance.
Willingness to learn new modeling, simulation, and AI/ML tools and approaches.
Ability to apply modeling and simulation techniques across different materials, products, and processes.
Commitment to continuous learning and development.

Nice To Haves

Experience with molecular design, retrosynthesis, data modeling, or material informatics.
Familiarity with AI/ML tools or approaches such as ChemProp, MLIP, FM4M, AiZynthFinder, Transformers, message-passing approaches, or self-attention architectures.

Responsibilities

Execute established atomistic, molecular, and data modeling and simulation methods for material and technology development projects.
Work with experienced team members and stakeholders to understand technical problems and translate defined requirements into modeling and simulation activities.
Apply established approaches, including DFT, DFTB, Molecular Dynamics, and data modeling, to generate technical insights and support project objectives.
Generate DFT training sets to support fine-tuning of Machine Learning Interatomic Potentials (MLIP) for Molecular Dynamics modeling and simulation.
Support the evaluation and application of AI-based tools for material development.
Analyze, document, and communicate modeling and simulation results to project team members and stakeholders.
Follow established models, parameters, codes, procedures, calculations, and documentation practices to support consistency and reuse.
Contribute to improvements in modeling and simulation methods based on project results, feedback, and technical guidance.
Collaborate with R&D staff, technologists, FAE, and other internal stakeholders on assigned projects.
Deliver accurate, high-quality results within established project timelines and make appropriate adjustments with guidance.