Senior Simulation Engineer - Chemistry

About us

PhysicsX is a deep-tech company with roots in numerical physics and Formula One, dedicated to accelerating hardware innovation at the speed of software. We are building an AI-driven simulation software stack for engineering and manufacturing across advanced industries. By enabling high-fidelity, multi-physics simulation through AI inference across the entire engineering lifecycle, PhysicsX unlocks new levels of optimization and automation in design, manufacturing, and operations – empowering engineers to push the boundaries of possibility. Our customers include leading innovators in Aerospace & Defense, Materials, Energy, Semiconductors, and Automotive.

Senior Simulation Engineer – Chemistry Specialist (Delivery) role description: you are a problem solver passionate about creating practical solutions that help customers make better engineering decisions. You grasp advanced concepts in materials science, chemistry, and electrochemistry, and excel at working directly with customers—often on-site—to build computational models integrated into AI tools that are both useful and used.

We are seeking a skilled Senior Simulation Engineer with expertise in electrochemistry, surface chemistry, catalysis, and multiscale materials modeling to join our Simulation Engineering team. We are particularly interested in candidates with a strong background in modeling electrochemical systems and interphases, and with the ability to move fluidly between different simulation scales and methods (from atomistic to continuum). Awareness of machine learning in chemistry and materials modeling is a plus.

You are independent, adaptable, and experienced, able to transition smoothly between problems and balance depth with breadth. Strong communication skills are critical, as you\\\’ll work closely with clients to define challenges, present results clearly, and co-develop solutions.

This Role

In this role, you\\\’ll work closely with our Data Scientists, Machine Learning Engineers, and customers to understand and define the electrochemical, chemical, and materials challenges we are solving.

You\\\’ll play a crucial role in delivering high-fidelity simulations by:

• Strong expertise in computational electrochemistry, catalysis, or surface/interfacial chemistry, with a clear understanding of the fundamental physical and chemical processes involved.
• Proven experience with advanced simulation techniques in chemistry and materials science, such as DFT/ab initio methods, molecular dynamics, kinetic/continuum modeling, phase-field approaches, and finite element/FEA simulations of electrochemical systems.
• Proven expertise with one or more advanced simulation frameworks such as computational chemistry tools (e.g., VASP, ASE, LAMMPS), continuum and phase-field platforms (e.g., MOOSE, COMSOL, FiPy), or machine-learned interatomic potentials (e.g., UMA, NequIP, MACE) is highly preferred.
• Awareness of state-of-the-art methods and recent developments in the electrochemistry and materials simulation landscape, and the ability to identify and apply the right approach for each problem.
• Ability to translate between scales (atomistic → mesoscopic → continuum) and between simulation methods, choosing the right level of fidelity for engineering decision-making.
• Practical experience in model validation against experimental or industrial data, and the ability to correlate simulations with real-world outcomes.
• Interest in and awareness of the use of machine learning in chemistry and materials modeling, and ideally experience integrating ML into simulation workflows.
• Independence and adaptability, you can rapidly scope a new problem, design and execute a modeling strategy, and deliver results with minimal oversight.
• Strong problem-solving mindset, capable of tackling open-ended questions, diagnosing issues, and proposing creative, physics-grounded solutions.
• Excellent collaboration and communication skills, with proven experience working directly with industrial clients to define problems, present results, and recommend actionable next steps.
• 3-5 years of industry or applied research experience, ideally in sectors such as energy, chemicals, semiconductors, or advanced materials.
• Proficiency in Python (or similar) for workflow automation, data handling, and integration with simulation tools.
• Combining project leadership with a strong commitment to mentoring junior colleagues, contributing to a culture of collaboration, growth, and shared success.
• Traveling globally (North America, Europe, Asia, Oceania) up to 2-3 weeks per quarter to work side-by-side with customers in building solutions on-site.

As the role evolves, there are exciting opportunities for growth as an Individual Contributor (IC) or a Team Lead (TL), especially if you\\\’re driven to take ownership of more complex projects and lead the direction of future solutions.

Our delivery teams drive innovation to turn AI models into practical solutions – read our blog to learn more about how you\\\’ll contribute to this exciting journey!

What We Offer

• Equity options – share in our success and growth.
• 10% employer pension contribution – invest in your future.
• Free office lunches – great food to fuel your workdays.
• Flexible working – balance your work and life in a way that works for you.
• Hybrid setup – enjoy our new Shoreditch office while keeping remote flexibility.
• Enhanced parental leave – support for life\\\’s biggest milestones.
• Private healthcare – comprehensive coverage
• Personal development – access learning and training to help you grow.
• Work from anywhere – extend your remote setup to enjoy the sun or reconnect with loved ones.

We value diversity and are committed to equal employment opportunity regardless of sex, race, religion, ethnicity, nationality, disability, age, sexual orientation or gender identity. We strongly encourage individuals from groups traditionally underrepresented in tech to apply. To help make a change, we sponsor bright women from disadvantaged backgrounds through their university degrees in science and mathematics.

We collect diversity and inclusion data solely for the purpose of monitoring the effectiveness of our equal opportunities policies and ensuring compliance with UK employment and equality legislation. This information is confidential, used only in aggregate form, and will not influence the outcome of your application.