Quantum Chemistry Specialist

Skip to main contentEnglishEnglishBack to all jobsQuantum Chemistry SpecialistBerlinFull-timePermanent employeeApply for this jobYour missionAnchor AI-driven materials discovery in first-principles quantum chemistry AI can learn powerful correlations. Quantum chemistry tells us which ones make sense. At Dunia, we are building AI systems that propose experiments, guide discovery, and influence real-world decisions in materials science. As Quantum Chemistry Specialist, you are the person who ensures these systems stay grounded in first principles. You bring deep theoretical understanding to a fast-moving, AI-driven discovery loop. Your work clarifies what must be explained, what can be approximated, and where models are extrapolating beyond physics. This role is for someone who wants theory to matter. Your tasks will include: Be the physical reference point Apply quantum chemical methods to catalytic and materials systems under active investigationProvide first-principles insight into reaction mechanisms, energetics, and structure–property relationshipsDecide which phenomena demand theoretical explanation and which do notShape AI from the inside Work directly with ML researchers on representations, constraints, and inductive biasesHelp prevent physically impossible or misleading model behaviorInfluence how uncertainty and limits of validity are handledConnect theory to experiments Interpret experimental results through a quantum chemical lensHelp resolve discrepancies between models, simulations, and measurementsInform which experiments are most theoretically informativeOperate in a real system Run simulations that balance rigor with speed and scaleBuild workflows that others can rely on and extendAccept that usefulness matters more than eleganceYour profilePhD in chemistry, materials science, or a closely related field, with3–6 years of post-PhD experience applying quantum chemical methods to real chemical or materials systemsStrong grounding infirst-principles electronic structure methodsand their practical limitationsExperience using theory to interpret experiments,validatemodels, or guide experimental directionSolid programming skills and comfort building reproducible computational workflowsAble to balance rigor with pragmatism, choosing therightlevel of theory for the question at handComfortable collaborating closely with ML researchers, experimental scientists, and automation teamsMotivated by impact and insight, not theory in isolationFluent in English,additional language desirableAbout usDunia, meaning “world” in over 20 languages, reflects our focus on building technologies that deliver abundance globally. By combining physics, AI, and automation, we accelerate materials discovery for next-generation energy and industrial systems. Our work helps make energy more accessible and materials more affordable and resilient while reshaping how science moves from idea to impact. Join us to work on problems where progress truly compounds.Need more convincing? -->  Watch this videoWe strive to create a diverse and inclusive workplace where everyone feels welcome and safe to be their authentic self. Non-traditional career paths are welcome and valued. If you share our vision, you can be certain that we want you to succeed. You might be just the right candidate for this or for other roles that have not opened yet. Reach out, and follow us on LinkedIn!Apply for this job