Computational Chemist

About Apoello \& DiaDEM™

At Apoello, we are revolutionising the way new materials are discovered. Our flagship product, DiaDEM™, is a digital platform designed to bridge the gap between computation and physical experimentation. We build the tools that empower materials scientists across organic optoelectronics, sensors, renewable energy, photocatalysis and healthcare tech to design high-performing and synthesisable materials faster and more efficiently.

The Role

We are seeking a highly motivated Computational Chemist to serve as the scientific engine behind DiaDEM. As our platform scales, it requires new, state-of-the-art features to solve increasingly complex molecular challenges.

You will design, develop, and deliver the advanced computational chemistry workflows that power the platform. Working closely with software engineering and product teams, you will translate your models into robust, scalable features that directly benefit materials scientists globally.

Key Responsibilities

• Design and deliver advanced simulation workflows to be integrated as core features within DiaDEM.
• Build, optimise, and deploy scalable high-throughput virtual screening pipelines.
• Leverage Density Functional Theory (DFT), Molecular Mechanics (MM) and Semi-Empirical methods, balancing computational cost and accuracy for platform users.
• Architect and curate the large-scale chemical databases that serve as the foundation for our discovery tools.
• Partner with software developers to seamlessly deploy computational models and tools into our digital ecosystem.

Requirements

• Ph.D. in Computational Chemistry, Materials Science, Theoretical Chemistry, or a closely related discipline.
• Extensive hands-on experience with quantum chemical simulations and predicting molecular properties.
• Strong practical knowledge of DFT, MM and semi-empirical computational methods.
• Experience building high-throughput virtual screening workflows and querying/managing large chemical databases.

Preferred Qualifications

• Experience applying ML, Agentic AI and Generative AI to chemical discovery, property prediction, or molecular design.
• Strong foundational expertise in small molecule modelling, design, and cheminformatics.
• Additional experience with modelling polymeric systems.

Why Join Apoello?

• Your computational expertise will directly translate into platform features used by top-tier materials scientists.
• Work at the bleeding edge of deep tech, building software that solves real-world physical chemistry problems.
• Join a fast-growing UK university spin-out with a highly collaborative, multidisciplinary team.

Contract Details \& Benefits

• Contract Type:

Initial 12-month contract.

• Start Date:

May 2026\.

• Location:

Initially fully remote.

• Equity:

Participation in our EMI share option scheme.

• Time Off:

Enhanced holiday allowance.

• Right to Work:

Candidates must possess the legal right to work in the UK.