Computational Molecular Science

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.

View people in this group

Group leader

  • Yang Zhang

Labs within this group

Latest news

  • News
    External link to article opens in new window.

    Hirata, Jain awarded Guggenheim Fellowships

  • News
    External link to article opens in new window.

    Statt, Wang receive NSF CAREER Awards

    Antonia Statt and Hua Wang, recipients of NSF CAREER Awards in 2021
  • News
    Link to Full Story.

    Pass the salt: machine learning accelerates molten salt simulations for nuclear power applications

    Journal of Physical Chemistry B cover art depicting work from Yang Zhang's lab group
  • News
    Link to Full Story.

    Atom by atom: scientists simulate a step in hepatitis B viral infection to help develop therapies targeted at capsid disassembly

    Emad Tajkorshid, Zhaleh Ghaemi, and Martin Gruebel.
  • News
    Link to Full Story.

    Previously unrecognized tsunami hazard identified in coastal cities

    Illinois researchers Mohamed Abdelmeguid, left, and Ahmed Elbanna