Computational Chemist | Crystal Structure Prediction & Solid-State Modelling

If you’ve spent your time thinking in crystal lattices rather than isolated molecules, exploring polymorphs, packing motifs, and periodic electronic structures, this is an opportunity to turn that expertise into real-world pharmaceutical impact.

We’re partnering with a venture-backed scientific software company building next-generation Crystal Structure Prediction (CSP) tools used by global pharma organisations to understand and predict solid-form behaviour at scale.

This is not a supporting R&D function sitting on the side of a product — the science you develop is the product. You’ll be working at the core of a CSP engine that is actively used in industrial decision-making.

What you’ll be doing

• Develop and refine computational methods for predicting organic crystal structures
• Run and interpret periodic DFT calculations on complex solid-state systems
• Explore polymorphic landscapes, lattice energies, and packing stability
• Investigate salts, hydrates, solvates, and co-crystal formation
• Translate crystallographic insight into robust, usable computational models
• Contribute directly to R&D that feeds into a live scientific product
• Collaborate with senior scientists on challenging, open-ended modelling problems
• Engage in technical discussions with pharmaceutical partners where needed

What you’ll bring

• PhD (or near completion) in Chemistry, Physics, Materials Science, or a related field
• Strong grounding in organic solid-state chemistry and crystallography
• Real, hands-on exposure to Crystal Structure Prediction (CSP) workflows
• Experience with periodic DFT methods and solid-state systems
• Familiarity with tools such as VASP, Quantum ESPRESSO, ORCA, Gaussian, Turbomole, Psi4 (or equivalent)
• Solid Python skills and experience working with version control (Git)

Important context

• This is not protein modelling or computational biology
• It is not docking, ligand binding, or drug-target interaction work
• The focus is entirely on solid-state organic systems and crystal behaviour

Location & package

• South Dublin (4 days onsite)
• Competitive salary, pension, and healthcare
• Visa sponsorship available for the right candidate

Why this role stands out

This is a rare chance to work on CSP technology that is already embedded in real pharmaceutical programmes. Your work won’t sit in a paper or a prototype, it will directly shape how solid forms are understood, selected, and used in real drug development decisions.

You’ll sit at the intersection of research-grade science and production-grade software, where every modelling decision has a visible downstream impact.

If this sounds like your kind of science, we’d love to hear from you, apply now!