Research Scientist, Homogeneous Catalyst Simulation

Entangled Future; United States; Remote; USD 120.000 - 180.000; Vollzeit

Zusammenfassung

Responsibilities include developing workflows for reaction mechanisms, managing projects with clients, and contributing to knowledge through reports and papers. A strong publication record and Agile experience are valued.

Qualifikationen

• PhD in Chemistry, Chemical Engineering, Materials Science, or related discipline.
• Experience developing and utilizing modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry, ML potentials, reaction-path analysis, kinetics, and data-driven models.
• Experience performing in silico catalyst discovery and/or optimization projects, with emphasis on molecular catalyst design, mechanism elucidation, and selectivity.
• Strong background in Python for computational chemistry and reaction analysis, with experience implementing open-source packages in HPC environments.
• Ability to collaborate effectively within diverse, interdisciplinary teams.
• A strong publication record demonstrating interdisciplinary collaboration and adaptability to new technologies in catalysis research.
• 3+ years of proven industrial R&D experience supporting experimental groups with computational studies for homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.
• Hands-on experience with experimental methods for homogeneous catalysis (organometallic synthesis, reaction screening, spectroscopy, mechanistic studies).
• Experience developing software in an industrial setting as part of a software engineering team, with Agile practices.

Aufgaben

• Lead research on the design, development, and optimization of homogeneous catalysts and ligands using computational catalysis tools.
• Develop and maintain computational workflows for studying reaction mechanisms, speciation, and reactivity in catalytic systems.
• Mentor junior scientists and collaborate with cross-functional teams to deliver research outputs.
• Communicate findings through reports, presentations, and publications to internal and external partners.

Kenntnisse

Atomistic simulations

Python programming

Machine learning

Catalysis research

Team collaboration

Ausbildung

PhD in Chemistry/related field

Tools

HPC environments

Open-source software

Jobbeschreibung

Research Scientist, Homogeneous Catalyst Simulation at SandboxAQ, United States (remote). A mid-level full time position in the ChemSim team, listed under software engineering.

The Opportunity

As a Research Scientist on our Computational Catalysis team, you will join a dedicated team of subject matter experts, computational scientists, software developers, and machine learning experts, leveraging an ensemble of state-of-the‑art proprietary computational tools to solve real‑world challenges. In this role, you will be responsible for supporting one or more of the following core focus areas:

• Supporting the design and implementation of computational workflows to study reaction mechanisms, catalyst speciation, selectivity, and reactivity in molecular catalytic systems.
• Supporting homogeneous catalyst discovery and optimization projects with our industrial partners in the chemical, pharmaceutical, and energy sectors.
• Developing large-scale quantum chemistry datasets and machine learning models for homogeneous catalysis.

Why Join Us? We offer competitive compensation, a comprehensive benefits package, and opportunities for professional growth.

• Compensation: Competitive base salary, performance-based incentives or bonuses (where applicable), and equity participation.
• Benefits: Comprehensive medical, dental, and vision coverage for employees and dependents with generous employer premium contributions, retirement savings with company matching, paid parental leave, and inclusive family-building benefits.
• Work-Life Balance: Fully remote, Flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements that enable sustainable performance.
• Career Development: Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.

Responsibilities

• Project & Client LeadershipSupport client engagements focused on the research, development, discovery, and optimization of novel homogeneous catalysts, ligands, and reaction conditions.Support business functions with technical diligence and proposal development for pre-sales customer engagements.
• Communication & MentorshipPrepare and deliver high-impact reports, presentations, and publications to communicate research findings to internal, academic, and industry partners.Mentor junior scientists and interns in catalysis, reaction engineering, and computational methods, championing best research and software practices.

Requirements

• PhD in Chemistry, Chemical Engineering, Materials Science, or an equivalent/related discipline, or equivalent practical experience.
• Experience developing and utilizing modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry, machine learning potentials, reaction-path analysis, kinetics, and data-driven models.
• Experience performing in silico catalyst discovery and/or optimization projects, with emphasis on molecular catalyst design, mechanism elucidation, and selectivity control.
• Strong background in software development with Python, particularly for computational chemistry and reaction analysis, and experience implementing open-source packages in an HPC environment.
• Ability to collaborate effectively within diverse, interdisciplinary teams.
• A strong publication record demonstrating interdisciplinary collaboration and the ability to adapt to new technologies and methodologies in catalysis research.
• 3+ years of proven industrial R&D experience supporting experimental groups with computational studies for homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.
• Hands‑on experience or familiarity with experimental methods for homogeneous catalysis research (e.g., organometallic synthesis, reaction screening, spectroscopy, and mechanistic studies).
• Experience developing 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.