Computational Chemist – Crystal Structure Prediction

About the role

We are a venture‑backed Irish scientific software company building advanced Crystal Structure Prediction (CSP) tools for global pharma partners. As a Computational Chemist Developer you will shape solid‑state modelling that directly influences real drug development programmes.

Key responsibilities

• Develop and refine CSP methods for organic small molecules.
• Apply periodic DFT to solid‑state systems and analyse lattice energies.
• Investigate polymorph landscapes, packing behaviour, salts, co‑crystals, hydrates and solvates.
• Contribute to product‑aligned R&D objectives and collaborate with senior scientific leadership.
• Support technical discussions with pharma partners when required.

Required profile

• PhD (completed or near completion) in Chemistry, Materials Science, Physics or a related field.
• Hands‑on experience in organic crystallography.
• Proven experience in Crystal Structure Prediction (actual CSP work).
• Strong understanding of solid‑state behaviour of small molecules.
• Experience applying DFT to periodic systems.
• Proficiency with at least one major DFT package (e.g., VASP, Quantum Espresso, ORCA, Turbomole, Gaussian, Psi4).
• Python programming skills and familiarity with Git.

Required skills

• Crystal Structure Prediction
• Periodic DFT
• Organic crystallography
• VASP
• Quantum Espresso
• ORCA
• Turbomole
• Gaussian
• Psi4
• Python
• Git

What we offer

• 4‑day onsite work in South Dublin.
• Healthcare and pension scheme.
• Visa sponsorship for the right candidate.
• Competitive salary for early‑career PhD level.
• Opportunity to work directly with senior scientists and see your modelling used in real pharmaceutical programmes.