Research
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Areas of Research
Materials Theory, Simulation, and Analytics

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Theory and Modeling

Theory and simulation explain why materials behave as they do, spanning length scales from electronic structure to microstructure. Northwestern research teams develop and apply analytical and computational methods to predict phase stability, transport, and mechanical response, and to describe the statistical mechanics of soft and charged matter.

Core Faculty

Emeritus Faculty

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Computational Design

Where theory explains an existing material, computational design begins with a target property and searches for the material that delivers it. Work at Northwestern spans high-throughput electronic structure calculation, thermodynamic and kinetic alloy design, and inverse design, supported by large open databases of computed materials properties, including the Open Quantum Materials Database, which was developed in the department.

Core Faculty

Affiliated Faculty

Emeritus Faculty

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Machine Learning

Machine learning and data-driven methods accelerate both the discovery of new materials and the interpretation of the data that experiments generate. Researchers at Northwestern train models on computed and measured datasets to predict properties, guide synthesis, and extract structure and chemistry from microscopy, scattering, and spectroscopy data, and build agentic workflows in which models plan and carry out sequences of calculations and experiments.

Core Faculty

Affiliated Faculty

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