XAS Theory/Computation
Co-ACCESS offers support in XAS theory and computation, this includes:
- Help in developing appropriate theoretical structural models.
- Generation of correct input files for a variety of XAS simulation program.
- Computational support on running the simulations, while providing the necessary resources through a dedicated NERSC supercomputer allocation.
Theory personnel in Co-ACCESS provide hands-on support, working closely with the users.
- Develop and utilize appropriate DFT and FEFF codes to interpret XANES spectra.
- Provide guidance and training in the areas of FEFF XANES and DFT simulations to Co-ACCESS and collaborators.
- Build upon previous Vila-Bare collaborations to study the structure of complex catalysts (e.g. Pt alloy NPs) using state of the art simulations methods that highlight the dynamical nature of the catalysts
QuantEXAFS
- QuantEXAFS is the automated EXAFS fitting workflow.
- Theory-guided interpretation of catalytic samples characterized using XAS.
- One-to-one mapping of DFT-optimized structures in the database with experimental EXAFS data (100s of spectra and 1000s of structures).
