Research Scientist, Homogeneous Catalyst Simulation

About the role

You will own the end-to-end execution of computational projects that connect molecular-level insights to industrial catalyst performance. You will design and implement advanced simulation workflows to dissect reaction mechanisms, track catalyst speciation, and predict selectivity in complex catalytic systems. You will act as a technical bridge between algorithmic innovation and real-world discovery in partnership with industrial stakeholders. You will translate abstract chemical challenges into executable computational strategies that generate actionable intelligence. You will mentor the next generation of scientists while upholding the highest standards of rigor and reproducibility. Your work will directly inform discovery pipelines that accelerate the design of next-generation homogeneous catalysts. You will contribute to a culture where data-driven science and software engineering converge to solve frontier problems in catalysis.

Key facts

What you'll do

• Drive the design and implementation of computational workflows that interrogate reaction mechanisms, catalyst speciation, selectivity, and reactivity for molecular catalytic systems.
• Partner with industrial collaborators in chemical, pharmaceutical, and energy sectors to advance homogeneous catalyst discovery and optimization initiatives.
• Architect and curate large-scale quantum chemistry datasets that serve as the foundation for predictive machine learning models in homogeneous catalysis.
• Deploy and evolve computational protocols that illuminate elementary reaction steps, transition states, and structure-selectivity relationships across diverse catalytic platforms.
• Integrate insights from atomistic simulations with data-driven approaches to refine catalyst performance and predict emergent behavior.
• Collaborate closely with platform, machine learning, and software engineering teams to streamline discovery workflows and enhance computational throughput.
• Develop and maintain scalable analysis frameworks that transform raw simulation data into actionable chemical intelligence.
• Produce high-impact reports, presentations, and publications that clearly articulate technical findings to internal, academic, and industry audiences.
• Mentor junior scientists and interns, fostering best practices in catalysis research, reaction engineering, and computational methodology.
• Champion the adoption of open-source tools and software engineering best practices within an HPC environment to ensure reproducibility and efficiency.
• Lead technical diligence and pre-sales support by crafting robust proposals that align client needs with SandboxAQ's computational capabilities.
• Continuously evaluate emerging methods and technologies to refresh project strategies and maintain a cutting-edge edge in catalyst informatics.
• Coordinate project timelines and deliverables to meet client milestones while maintaining scientific rigor and data quality.
• Document workflows, assumptions, and results to create a durable knowledge base for future research and platform development.

Requirements

• Hold a PhD in Chemistry, Chemical Engineering, Materials Science, or an equivalent/related discipline, or possess equivalent practical experience.
• Demonstrate a strong background in software development with Python, specifically for computational chemistry and reaction analysis applications.
• Show proven experience implementing and leveraging open-source software packages within high-performance computing (HPC) environments.
• Exhibit the ability to collaborate effectively within diverse, interdisciplinary teams that span computational science, engineering, and industrial applications.
• Bring a solid understanding of modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry and data-driven modeling.
• Have a track record of adapting to new technologies and methodologies in fast-paced research environments.
• Maintain a strong publication record that reflects interdisciplinary collaboration and scientific communication.
• Display meticulous attention to detail and rigorous analytical thinking to ensure the reliability and reproducibility of complex simulations.
• Possess excellent written and verbal communication skills to translate technical concepts for varied audiences.
• Commit to upholding the highest standards of scientific integrity and safety in all computational and data practices.

Nice to have

• Accumulate 3+ years of proven industrial R&D experience supporting experimental groups with computational studies for homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.
• Gain hands-on experience or familiarity with experimental methods for homogeneous catalysis research, such as organometallic synthesis, reaction screening, spectroscopy, and mechanistic studies.
• Develop software in an industrial setting as part of a software engineering team, with familiarity with software development best practices like Agile.
• Willingness to travel occasionally for in-person meetings with industrial partners.

Practical notes

• Hours: Full-time.
• Travel: Occasional travel for in-person meetings with industrial partners.
• Visa: Roles may require authorization to work in the United States.
• Deadlines: None specified.