Mo Group - Computational Materials Science

We are a computational materials science group in Materials Science and Engineering (MSE) at the University of Maryland-College Park.

Vision We believe in a future where new technologies are enabled by new materials, which are rapidly predicted by computation and AI. We want to build that future.

Approach Atomistic modeling methods (DFT, MD, MC, etc.) combined with AI/ML and other computational techniques.

Research We study materials from the atomic level, and connect that to the material properties/phenomena/behavior critical for enabling new technologies and applications.

Topics (some of)

• Computational materials design and discovery
• Synthesis science
• Ion-conducting materials, including solid electrolytes/electrodes for solid-state batteries and other energy/computing devices
• Large-scale atomistic modeling
• Interfaces and interphases
• AI/machine learning for materials science
• Nanomaterials
• High-entropy materials
• Quantum computing