Computational Chemist | Crystal Structure Prediction&Solid-S …, Dublin Pike

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 scientificsoftware 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 stabilityInvestigate 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 fieldStrong 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) 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!

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