Senior Scientist - Materials Science Software, 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

As an equal opportunity employer, Schrödinger hires outstanding individuals into every position in the company. People who work with us have a high degree of engagement, a commitment to working effectively in teams, and a passion for the company's mission. We place the highest value on creating a safe environment where our employees can grow and contribute, and refuse to discriminate on the basis of race, color, religious belief, sex, age, disability, national origin, alienage or citizenship status, marital status, partnership status, caregiver status, sexual and reproductive health decisions, gender identity or expression, or sexual orientation. To us, "diversity" isn't just a buzzword, but an important element of our core principles and key business practices. We believe that diverse companies innovate better and think more creatively than homogenous ones because they take into account a wide range of viewpoints. For us, greater diversity doesn't mean better headlines or public images - it means increased adaptability and profitability.