Senior Scientist - Materials Science Software, Hyderabad

About this job

Schrödinger is a well-known science and technology company with more than 35 years of experience delivering atomic-scale modeling and physics-based chemical simulations. The organization is currently looking for a Senior Scientist specialising in Materials Science Software to join their team in Hyderabad. In this full-time role, the selected professional will focus on creating advanced software tools and automated workflows for molecular reactivity and homogeneous catalysis. A normal workday involves designing and building Python-based software workflows, connecting materials modeling algorithms with user interfaces, and working together with global teams based in the USA and other locations. The scientific developer will help accelerate catalyst design and chemical process modeling by combining deep domain knowledge in density functional theory with strong software engineering abilities in Python.

Responsibilities

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

Requirements

• PhD in Materials Science, Computational Chemistry, Chemical Engineering, or a related field
• Alternative to PhD: Master’s degree with 5+ years of relevant industry or research experience
• Strong practical background in density functional theory applied to reaction pathways
• Experience with organometallic complexes or molecular reactivity
• Experience using standard electronic structure packages such as Jaguar, Gaussian, ORCA, or Q-Chem
• Ability to use electronic structure packages within automated Python workflows

Good to have

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

Who should apply

This role suits experienced scientific developers and researchers with a strong background in materials science, computational chemistry, or chemical engineering. Candidates must possess deep knowledge of density functional theory alongside solid Python programming skills. Freshers cannot apply, as the position requires either a PhD or a Master's degree combined with at least 5 years of relevant experience. Ideal applicants should also thrive in collaborative environments and enjoy working daily with international teams.

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