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Materials Simulation & Artificial Intelligence Laboratory

MATSAIL@TAMU designs and fabricates novel structural and functional materials using atomistic and multi-scale simulations and AI/ML for
next-generation electronics, energy, and environment applicati



Engineering the next generation of energy and electronic devices starts with the design and development of new materials, surfaces and interfaces with extraordinary properties. MATSAIL researchers investigate, design, and control materials at multiple scales ranging from the length scale of an electron to that of the whole device.

Using our diverse expertise in electronic structure theory, atomistic simulations, multiscale modeling, data science, Artificial Intelligence and Machine Learning, MATSAIL researchers develop novel material solutions for a more sustainable, safer and more inclusive future.

Research Themes


Predictive Design and Manufacturing


Ultrafast Phenomena in Materials


Digital Twins of Surfaces and Interfaces

Latest Publications

Towards computational polar-topotronics: multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires

T. Linker, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta

Frontiers in Nanotechnology 4, 884149 (2022)

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