Senior Scientist - Materials Science Software, Hyderabad
Core
Build advanced software tools and automated workflows for molecular reactivity and homogeneous catalysis using density functional theory (DFT) and Python.
Role type
Senior scientific software engineer (materials science)
Builds
Automated Python workflows for catalyst screening, transition state locator algorithms, and reaction network analysis
Domain
Computational chemistry / Materials science / Quantum mechanics
Deliverable
production ML models
Required skills
Python, Density Functional Theory (DFT), Electronic structure packages (Jaguar, Gaussian, ORCA, Q-Chem), Reaction network analysis, Transition state modeling, GUI development, Machine learning integration
Preferred skills
Microkinetic simulation, Multi-scale chemical reaction engineering, Biodegradability assessment
Technologies
Python, Jaguar, Gaussian, ORCA, Q-Chem
Responsibilities
Design and deploy automated Python workflows for molecular catalyst screening; Bridge materials modeling algorithms with user interfaces; Integrate quantum mechanical calculation engines into broader platforms; Maintain high-quality, reusable software code bases; Collaborate with global teams on daily basis
Seniority
Senior, hands-on IC