Computational Chemist | Crystal Structure Prediction & Solid-State Modelling

What if your next scientific breakthrough wasn't another publication......but technology used by pharmaceutical scientists around the world?We're hiring for a growing deep-tech company developing advanced Crystal Structure Prediction software that's helping global pharmaceutical organisations understand solid-form behaviour before it reaches the laboratory.Their mission is simple: Make crystal prediction faster, more accurate and more reliable.That's where you come in.In this role you'll be...Developing next-generation Crystal Structure Prediction algorithmsPerforming periodic DFT simulations on complex solid-state systemsModelling organic crystal structures and polymorphsInvestigating crystal packing, lattice energies and solid-form stabilityBuilding scientific software used by leading pharmaceutical companiesCollaborating with world-class computational chemists and software engineersWhat we're looking for:PhD in Computational Chemistry, Physics, Materials Science or a related disciplineStrong understanding of crystallography and organic solid-state chemistryHands-on experience with Crystal Structure Prediction (CSP)Experience performing periodic DFT calculationsPython programming skills and experience with GitFamiliarity with software such as VASP, Quantum ESPRESSO, Gaussian, ORCA, Turbomole, Psi4 or similarThis role is for scientists with expertise inCrystal Structure Prediction (CSP)Organic solid-state chemistryCrystallographyPeriodic electronic structure methodsThis is not a role focused on:Protein modellingMolecular dockingComputational biologyDrug-target interaction studiesLocation & PackageSouth Dublin (4 days onsite)Competitive salaryPension and private healthcareVisa sponsorship available for the right candidateWhy join?Work on technology already used by leading pharmaceutical companiesSolve challenging scientific problems with real-world impactHelp shape production software, not just research projectsCollaborate with recognised experts in computational chemistry and crystallographySee your work directly influence pharmaceutical R&D and drug developmentLocation & PackageSouth Dublin (4 days onsite)Competitive salaryPension and private healthcareVisa sponsorship available for the right candidateIf you're looking for a role where your science moves beyond academia and has a direct impact on how new medicines are developed, we'd love to hear from you!