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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Edoardo (Edo) Aprà

  • 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.

Software expertise

NWChem

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Kurt Glaesemann

Computational Area of Interest:

  • Roto-vibrational spectroscopy

  • Molecular environmental fate and transport

Software Expertise

NWChem

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