Computational Chemistry

Amity Andersen

Computational Area of Interest:

  • Aiding chemicals/materials characterization with computational spectroscopy methods (e.g., NMR, UV/Vis, IR)

  • Heterogeneous/homogeneous catalysis

  • Electronic structure of transition metal complexes/organometallics

  • Molecular simulation and modeling of soil biological/organic molecules with mineral surfaces

Software expertise

NWChem, Molpro, CP2K, Quantum, Espresso, Abinit, VASP, LAMMPS, AMBER

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Edo Apra

Development of methods and algorithms in electronic structure theory (DFT). Applications of electronic structure methods to problems in catalysis, interfacial science, structural properties of molecules and materials. Implementation of high performance computational algorithms as part of the software development of computational chemistry packages.

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Kurt Glaesemann

Computational Area of Interest:

  • Roto-vibrational spectroscopy

  • Molecular environmental fate and transport

Software Expertise


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