Computational Molecular Science

Better understanding matter

Members of the Computational Molecular Science Group develop statistical and quantum mechanical computational methods that will help us understand equilibrium and non-equilibrium properties of matter, both at the molecular and electronic level.

Illustration of a laser exciting nanometerials, and a scanning tunneling microscope tip above it.

Their work provides accurate predictions and meaningful guidance for the design, synthesis, fabrication, and use of new materials. They use a variety of research methods, large-scale molecular dynamics simulations, advanced rare event sampling techniques, intelligent coarse graining and dimensionality reduction, and big data analysis.

They also work closely with other experimentalists, synthetic chemists, materials scientists, and engineers. Their goal: To lead the world in the research of theory-based computational molecular science.

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Group leader

  • Yang Zhang

Labs within this group

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