Job Description

We are Hiring for a computational Scientist (QM Applications for Catalysis & Materials) at Aganitha!

Are you passionate about applying quantum mechanics to solve real-world chemistry and materials challenges?
Join us to work at the intersection of computational chemistry, catalysis, materials science, and AI-driven research.

What you’ll do:
– Perform advanced simulations using DFT, ab initio QM, QM/MM, and molecular dynamics
– Study reaction pathways, transition states, and catalytic mechanisms
– Model complex systems including organometallics, enzymes, polymers, surfactants, and materials
– Apply computational methods for materials & molecular design (semiconductors, formulations, sustainability use cases)
– Extract insights from simulations to power AI/ML models
– Collaborate with cross-functional teams and contribute to real-world R&D solutions

What we’re looking for:
– PhD/Postdoc in Computational Chemistry / Chemical Physics / Materials Science or related fields
– Strong experience in quantum chemistry, catalysis, or materials modeling
– Hands-on expertise with DFT, QM/MM, molecular simulations, and reaction modeling
– Ability to translate computational insights into practical applications


✨ If this excites you: Apply here 👉https://lnkd.in/ggRFJZ3y
📍 Location: Hyderabad
🌐 Learn more: www.aganitha.ai