Research Scientist, Catalyst Simulation

About the role

Join our Computational Catalysis team at Sandboxaq to advance the field of catalyst simulation through cutting-edge computational research. In this role, you will leverage your expertise to develop and apply advanced computational methods aimed at solving complex problems related to homogeneous catalysis. Your work will involve designing workflows for reaction mechanisms, analyzing catalytic cycles, and supporting the discovery and optimization of catalysts. You will collaborate closely with multidisciplinary teams, including software engineers, machine learning specialists, and experimental scientists, to accelerate innovation in catalyst design. This position offers an exciting opportunity to contribute to impactful projects that bridge computational chemistry and industrial applications, ultimately helping to develop more efficient, selective, and sustainable catalytic processes.

Key facts

What you'll do

• Lead and manage client projects focused on developing and optimizing homogeneous catalysts, ligands, and reaction conditions to meet specific industrial and research objectives.
• Assist various business functions by providing technical assessments, insights, and detailed proposals to support pre-sales activities and client engagements.
• Design, develop, and implement computational workflows that analyze catalytic cycles, reaction pathways, and structure-reactivity relationships in homogeneous catalysis systems.
• Collaborate with platform teams, machine learning specialists, and software engineers to improve the efficiency and robustness of catalyst discovery workflows.
• Generate large datasets and develop machine learning models to facilitate molecular catalyst and reaction discovery, enabling faster screening and optimization processes.
• Prepare detailed research reports, presentations, and publications to communicate findings to internal teams, academic partners, and industry collaborators.
• Provide mentorship and guidance to junior scientists and interns, fostering best practices in catalysis research, computational methods, and reaction engineering.
• Stay current with emerging trends and technologies in computational chemistry, catalysis, and machine learning to continuously enhance research approaches and tools.
• Support the integration of computational insights with experimental data, aiding in the validation of models and the design of new catalytic systems.
• Contribute to the development of open-source tools and software packages that can be used across projects and by the broader scientific community.
• Participate in cross-disciplinary meetings and workshops to promote knowledge sharing and collaborative problem solving within the team.
• Engage in continuous learning and professional development to maintain expertise in the latest computational techniques and catalysis research methodologies.

Requirements

• A PhD in Chemistry, Chemical Engineering, Materials Science, or a closely related field, or equivalent practical experience in relevant research areas.
• Demonstrated experience with modern atomistic simulation methods applicable to homogeneous catalysis, including quantum chemistry, reaction-path analysis, kinetics, and data-driven modeling approaches.
• Proven experience in in silico catalyst discovery or optimization, with a focus on molecular catalyst design, mechanistic studies, and control of selectivity.
• Strong programming skills in Python, with experience in developing and implementing computational chemistry workflows, and familiarity with open-source packages used in high-performance computing environments.
• Ability to work effectively within interdisciplinary teams, communicating complex technical concepts clearly and collaborating across different scientific domains.
• A solid publication record demonstrating successful research contributions, interdisciplinary collaboration, and adaptability to emerging technologies in catalysis.
• Excellent problem-solving skills and the ability to design innovative computational solutions to complex chemical problems.
• Strong organizational skills, with the ability to manage multiple projects and meet deadlines in a fast-paced environment.
• Experience with data management, analysis, and visualization tools relevant to computational chemistry and catalysis research.
• Knowledge of high-performance computing (HPC) environments and best practices for large-scale simulations.

Nice to have

• More than three years of industrial R&D experience supporting experimental groups with computational studies related to homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.
• Hands-on familiarity with experimental techniques used in homogeneous catalysis research, such as organometallic synthesis, reaction screening, spectroscopy, and mechanistic investigations.
• Experience in developing software in an industrial setting as part of a software engineering team, with knowledge of Agile development practices and version control systems.
• Willingness and ability to travel occasionally to meet with industrial partners, attend conferences, or participate in collaborative workshops.
• Knowledge of additional programming languages or tools used in computational chemistry, such as R or C++.
• Experience with machine learning frameworks beyond basic models, including deep learning architectures applicable to chemical data.
• Familiarity with regulatory considerations and ITAR restrictions related to chemical research and software development.

Skills & tools

• Python programming language
• Quantum chemistry methods and software packages
• Machine learning potentials and models
• Reaction-path analysis techniques
• Kinetics modeling and analysis
• High-performance computing (HPC) environments and workflows
• Data management and visualization tools
• Open-source software development and version control systems

Practical notes

• This position is based in the United States and is on-site, requiring presence at the company's office location.
• The role is full-time, offering a competitive salary range between $134,400 and $252,000, depending on experience and qualifications.
• Compensation includes a base salary, performance-based incentives, and equity participation, aligning individual contributions with company success.
• The benefits package covers medical, dental, and vision insurance, along with retirement savings plans that include company matching contributions.
• Paid parental leave and inclusive family-building benefits are part of the comprehensive benefits offering.
• The company provides flexible paid time off and seasonal breaks to promote work-life balance.
• Opportunities for continuous learning are available through internal development programs, conferences, and workshops.
• Sandboxaq is committed to diversity and inclusion, providing reasonable accommodations for individuals with disabilities during the application process.
• The company fosters a collaborative environment that encourages innovation, professional growth, and the sharing of ideas across teams.
• Candidates are encouraged to stay engaged with the latest developments in catalysis and computational chemistry to contribute meaningfully to ongoing projects.