Inorganometallic Catalyst Design Center (ICDC)

ICDC Header


Laura Gagliardi

Lead Institution

University of Minnesota




To discover new classes of energy-science relevant catalytic materials, especially through the exploitation of computational modeling and artificial intelligence to identify underlying structure-function relationships that are critical to advancing further, predictive catalyst discovery.

Research Topics

catalysis (heterogeneous), defects, mesoscale science, synthesis (novel systems)

Systems Studied

Systems: oxide, polymer, porous

Interfaces: organic/inorganic, inorganic/inorganic, gas/solid, liquid/solid

Nanostructured: None

Experimental and Theoretical Methods

X-ray diffraction and scattering, X-ray spectroscopy, neutron diffraction and scattering, neutron spectroscopy, electron microscopy, scanning probe microscopy, surface science, high-throughput screening methods, molecular dynamics (MD), density functional theory (DFT), dynamical mean field theory (DMFT), monte carlo (MC), multiscale modeling, machine learning

Partner Institutions

  • Argonne National Laboratory
  • Clemson University
  • Massachusetts Institute of Technology
  • Northwestern University
  • NuMat Technologies
  • Pacific Northwest National Laboratory
  • Stony Brook University
  • University of California, Davis
  • University of Chicago
  • University of Minnesota

BES Staff Contact

Viviane Schwartz, Chris Bradley