About the job
Join us at Schrödinger as a Computational Materials Scientist specializing in Heterogeneous Catalysis and Reactivity. Our mission is to enhance human health and quality of life through the development and application of advanced computational techniques.
As a vital member of our Materials Science team, you will leverage your expertise in data-driven modeling, physics, and machine learning to provide predictive insights for optimizing heterogeneous catalyst materials and their associated processes, emphasizing commercialization. Your enthusiasm for analysis, optimization, and discovery of customized reactive systems through quantum mechanical simulations will be instrumental in driving innovative research forward.
Who will thrive in this role:
- A seasoned computational scientist with a strong background in computational heterogeneous catalysis, encompassing electronic structure methods, surface reactivity calculations, and chemical kinetics.
- A dedicated researcher who enjoys both independent work and collaboration within a team environment.
- An exceptional communicator with excellent interpersonal and organizational abilities.
Your responsibilities will include:
- Collaborating with both internal and external stakeholders to explore computationally-driven approaches for discovering, analyzing, and optimizing catalyst materials and processes using atomic-scale simulations and machine learning techniques.
- Developing predictive models for catalyst performance by integrating physics-based simulations with experimental data.
What we’re looking for:
- A PhD in Physical Chemistry, Computational Chemistry, Quantum Chemistry, Materials Science, Engineering, Physics, or a related field.
- Demonstrated experience in heterogeneous catalysis and proficiency in periodic DFT codes for analyzing the electronic structure of solids, surface properties, and kinetics of heterogeneous catalytic reactions.
- Familiarity with microkinetic modeling and machine learning applications in surface chemistry is advantageous.
- Proficiency in Python programming is a plus.