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
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.
Kurt Glaesemann
Computational Area of Interest:
Roto-vibrational spectroscopy
Molecular environmental fate and transport
- Software Expertise
NWChem