Senior Scientist - Materials Science Software, Hyderabad (Heterogeneous Catalysis & Surface Modeling)

Schrödinger, a science and technology leader with over 35 years of experience providing solutions for atomic-scale modeling and physics-based chemical simulations, is seeking a materials science developer to build advanced software tools and automated workflows for heterogeneous catalysis and surface chemistry modeling.

We are seeking a developer with a PhD in Materials Science, Computational Chemistry or Physics, or Chemical Engineering, combining deep domain knowledge in density functional theory (DFT) reactivity with strong software engineering skills in Python to accelerate catalyst design and chemical process modeling.

Key Responsibilities

• Develop robust software tools for automated surface slab generation, adsorption site mapping, and catalytic surface reaction kinetics.
• Implement algorithms and workflows for periodic electronic structure calculations, nudged elastic band (NEB) path generation, and surface energetics analysis.
• Maintain clean, documented code and actively participate in team code reviews and collaborative software releases.

Required Qualifications

• PhD in Materials Science, Computational Chemistry or Physics, Chemical Engineering, or related field.
• Solid technical background in periodic DFT applications (surfaces, interfaces, solid-state materials, or electrocatalytic/heterocatalytic systems).
• Hands-on experience running and automating periodic electronic structure codes (e.g., Quantum ESPRESSO, VASP, CP2K, CASTEP).

Desirable Qualifications

• Experience implementing or automating Nudged Elastic Band (NEB), grand canonical DFT, or implicit solvation models for solid interfaces.
• Experience developing graphical user interface (GUI) components or visualization modules for periodic lattices and surface slabs.
• Familiarity with microkinetic modelling of catalytic systems