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

Overview

Build advanced software tools and automated workflows for heterogeneous catalysis and surface chemistry modeling at Schrödinger.

What you'll do

• 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.

What you'll need

• 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).

Nice to have

• 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.