Quantum Chemistry Specialist

DUDE CHEM; Berlin; Hybrid; EUR 90.000 - 120.000; Vollzeit

Zusammenfassung

Dunia is seeking a Quantum Chemistry Specialist to ground AI-driven discovery in first-principles quantum chemistry. You will apply rigorous quantum chemical methods to catalytic and materials problems, shaping how models reason about chemistry and uncertainty.

You will collaborate with ML researchers, interpret experiments, and build reproducible workflows that balance rigor with practical scale. English fluency is required, and experience across chemistry and materials science is valued.

Qualifikationen

• PhD in chemistry or related field with post-PhD experience in quantum chemical methods.
• Strong grounding in first-principles electronic structure and practical limitations.
• Experience using theory to interpret experiments and guide direction.

Aufgaben

• Apply quantum chemical methods to catalytic and materials systems under active investigation.
• Provide first-principles insight into reaction mechanisms, energetics, and structure–property relationships.
• Decide which phenomena require theoretical explanation and which do not.
• Work with ML researchers on representations, constraints, and inductive biases.
• Help prevent physically impossible or misleading model behavior.
• Influence how uncertainty and limits of validity are handled.
• Interpret experimental results through a quantum chemical lens.
• Inform which experiments are most theoretically informative.
• Run simulations that balance rigor with speed and scale.
• Build workflows that others can rely on and extend.

Kenntnisse

Quantum chemistry

First-principles electronic structure

Experiment interpretation

Programming workflows

Interdisciplinary collaboration

Ausbildung

PhD in chemistry, materials science, or related field

Tools

Electronic structure software

Jobbeschreibung

Your mission

Anchor 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 investigation
• Provide first-principles insight into reaction mechanisms, energetics, and structure–property relationships
• Decide which phenomena demand theoretical explanation and which do not

Shape AI from the inside

• Work directly with ML researchers on representations, constraints, and inductive biases
• Help prevent physically impossible or misleading model behavior
• Influence how uncertainty and limits of validity are handled

Connect theory to experiments

• Interpret experimental results through a quantum chemical lens
• Help resolve discrepancies between models, simulations, and measurements
• Inform which experiments are most theoretically informative

Operate in a real system

• Run simulations that balance rigor with speed and scale
• Build workflows that others can rely on and extend
• Accept that usefulness matters more than elegance

Your profile

• PhD in chemistry, materials science, or a closely related field, with3–6 years of post-PhD experienceapplying quantum chemical methods to real chemical or materials systems
• Strong grounding infirst-principles electronic structure methodsand their practical limitations
• Experience using theory to interpret experiments,validatemodels,or guide experimental direction
• Solid programming skills and comfort building reproducible computational workflows
• Able to balance rigor with pragmatism, choosing therightlevel of theory for the question at hand
• Comfortable collaborating closely with ML researchers, experimental scientists, and automation teams
• Motivated by impact and insight, not theory in isolation
• Fluent in English,additional language desirable