Computational Chemist

Job Description:

Computational Chemist

Huntsman is seeking a Computational Chemist supporting the Performance Products Division located in The Woodlands, TX (Huntsman Advanced Technology Center - HATC). This position will report to the Technology Manager.

This role focuses on designing, simulating, and optimizing advanced materials using state-of-the-art computational chemistry, molecular modeling, and data-driven techniques. The position accelerates materials discovery by integrating quantum chemistry, molecular dynamics, machine learning, and enterprise data systems to support innovation in polymers, catalysts, composites, and other materials.

• Compile and analyze experimental data from archived projects using ELN software and scripting tools.

• Build, maintain, and optimize end-to-end data pipelines feeding the enterprise Generative AI Platform.

• Develop and test LLM-based architectures and agentic systems for structured and unstructured data.

• Translate domain-specific chemistry and material science problems into computational solutions.

• Automate processes between ELN and LIMS systems.

• Develop and apply computational models to predict properties and performance of materials.

• Conduct simulations using DFT, molecular dynamics, and mesoscale modeling.

• Validate computational models through close collaboration with experimental scientists.

• Analyze large datasets to identify structure-property relationships.

• Maintain and enhance computational workflows for high-throughput screening.

• Maintain and troubleshoot ELN and chemical inventory systems.

• Present results to cross-functional teams and stakeholders.

• Follow all Huntsman policies and data privacy/security requirements.

• Perform additional duties as assigned.

You must possess the below minimum qualifications to be initially considered for this position. Preferred qualifications are in addition to the minimum requirements and are considered a plus factor in identifying top candidates.

The candidate must have an unrestricted right to work for Huntsman in the United States.

Education required:

• Master's or Ph.D. in Computational Chemistry, Materials Science, or a related field.

Experience required:

• 2+ years of experience in computational modeling of materials (industry or postdoctoral).

• Proficiency with molecular modeling software such as Materials Studio or similar.

• Experience with Python, MATLAB, SQL, or other scripting languages.

Candidates must demonstrate:

• Strong foundation in quantum chemistry, thermodynamics, and statistical mechanics.

• Familiarity with materials informatics and machine learning methods.

• Strong analytical and problem-solving skills.

• Excellent communication and collaboration abilities.

• Ability to manage multiple projects in a fast-paced environment.

• Experience with high-performance computing or cloud simulation platforms.

• Knowledge of electronic structure calculations and surface/interface modeling.

• Knowledge of web development frameworks and advanced machine learning workflows.

• On-site role at HATC in The Woodlands, TX.

• Minimal travel may be required (collaboration, conferences).

• Must adhere to Huntsman's safety, environmental, and regulatory standards.

Additional Locations: