Research Scientist, Catalyst Simulation

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SandboxAQ

WebsiteLinkedInAll Job Openings

51 - 200 employees

Founded 2021

🤖 Artificial Intelligence

🔒 Cybersecurity

💊 Pharmaceuticals

Artificial Intelligence • Cybersecurity • Pharmaceuticals

SandboxAQ is a company developing quantitative AI and quantum-inspired technologies to solve real-world problems across drug discovery, materials science, cybersecurity, and navigation. They build large quantitative models (LQMs) grounded in physics and chemistry to predict molecular properties, accelerate therapeutic design, and simulate complex chemical and catalytic processes, while also applying their expertise in AI and post-quantum cryptography to enhance digital security and navigation in GPS-denied environments.

📋 Description

• Support client engagements focused on the research, development, discovery, and optimization of novel homogeneous catalysts, ligands, and reaction conditions. • Deploy and support the design and implementation of computational workflows to investigate catalytic cycles, elementary reaction steps, transition states, catalyst speciation, and structure-selectivity relationships in homogeneous catalysis. • Collaborate with platform, machine learning, and software engineering teams to continuously improve the efficiency and performance of discovery workflows. • Develop large-scale datasets and machine-learned models for molecular catalyst and reaction discovery. • Prepare 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.

🏖️ Benefits

• Comprehensive medical, dental, and vision coverage for employees and dependents with generous employer premium contributions • Retirement savings with company matching • Paid parental leave • Inclusive family-building benefits • Flexible paid time off • Company-wide seasonal breaks • Support for flexible work arrangements that enable sustainable performance • Competitive base salary and performance-based incentives or bonuses