Senior Scientist - Materials Science Software, Hyderabad (Homogeneous Catalysis & Molecular Reactivity)

Overview

Build advanced software tools and automated workflows for molecular reactivity and homogeneous catalysis, combining DFT reactivity expertise with Python software engineering to accelerate catalyst design and chemical process modeling.

What you'll do

• Design, build, and deploy automated Python based software workflows for molecular catalyst screening, transition state locator algorithms, and reaction network analysis.
• Bridge materials modeling algorithms with intuitive user interfaces to streamline molecular property predictions and reactivity profiling.
• Collaborate with multiple teams to integrate quantum mechanical calculation engines into broader materials science platforms.
• Maintain high-quality, reusable software code bases and contribute to collaborative, production-grade toolsets.
• Collaborate closely with teams based in the USA and globally on a daily basis.

What you'll need

• PhD in Materials Science, Computational Chemistry, Chemical Engineering, or related field, or a Master's degree with 5+ years of relevant industry/research experience.
• Strong practical background in density functional theory (DFT) applied to reaction pathways, organometallic complexes, or molecular reactivity.
• Experience utilizing standard electronic structure packages (e.g., Jaguar, Gaussian, ORCA, Q-Chem) within automated Python workflows.

Nice to have

• Experience with reaction network generation, transition state modeling, or microkinetic simulation tools.
• Familiarity with graphical user interface (GUI) development or building interactive computational workflows.
• Exposure to machine learning/data science integration for molecular reactivity screening and automated workflows for biodegradability and environmental sustainability assessment.
• Knowledge of microkinetic modeling modules for homogeneous catalysis and multi-scale chemical reaction engineering.