If you’ve spent the last few years modelling polymorphs, analysing lattice energies, and running periodic DFT calculations on organic crystals, then this might be the role where your work actually shapes real pharmaceutical decisions.We’re hiring for a venture-backed Irish scientific software company building advanced Crystal Structure Prediction (CSP) tools used by global pharma companies.This is not drug discovery.It’s not docking.It’s solid-state chemistry. Applied.This role sits right at the centre of it. Developing and refining CSP capabilities that influence real-world drug development programmes.It’s not an academic postdoc. It’s industrial R&D with impact.What you’ll be doing:Develop and refine crystal structure prediction methods for organic small moleculesApply periodic DFT to solid-state systemsInvestigate polymorph landscapes, lattice energetics, packing behaviourStudy salts, co-crystals, hydrates and solvatesContribute directly to product-aligned R&D objectivesWork closely with senior scientific leadership on technically complex problemsOccasionally support technical conversations with pharma partnersYou’ll need to have:PhD (completed or near completion) in Chemistry, Materials Science, Physics or similarHands-on experience in organic crystallographyProven experience in Crystal Structure Prediction (not adjacent — actual CSP work)Strong understanding of solid-state behaviour of small moleculesExperience applying DFT to periodic systemsExperience with at least one major DFT package (VASP, Quantum Espresso, ORCA, Turbomole, Gaussian or Psi4)Python capability and familiarity with GitThis role won’t suit:Protein–ligand or docking specialistsBiochemical or enzymatic modelling profilesThe Details:South Dublin - 4 days onsiteHealthcare and pensionVisa sponsorship available for the right candidateWhy this role?You’ll work directly with senior scientistsYou’ll see your modelling work used in real pharmaceutical programmesYou’ll join a focused, serious solid-state teamYou’ll be paid competitively for early-career PhD levelIf you’ve been deep in solid-state modelling, understand CSP properly, and want your research applied beyond academia - this could be your next move.Apply or message for a confidential discussion.
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