Katherine Oosterbaan


Position: Graduate Student
Office: 42 Gilman Hall
Email: koosterbaan AT berkeley.edu

S.B. in Chemistry (2016)
Minor, Slavic Languages and Literatures–Czech
The University of Chicago
Advisor:  Professor Steven Sibener

Advanced to candidacy April 2018

Research Interests
CIS-Based Methods of Simulating X-Ray Spectra

Due to the increasing accessibility of synchrotron radiation, x-ray absorption spectroscopy (XAS) methods have become far more powerful, and are able to study an increasing number of systems. However, the theoretical calculation of core-excited states, which are often needed to identify XAS peaks, still has space to improve.  I am working on a non-orthogonal CIS-based method of calculating these spectra.


  1. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
    Oosterbaan K.J., White A.F., Head-Gordon M.
    Journal of Chemical Physics 2018 149 (4) 044116.
  2. Tracing the 267 nm-induced radical formation in dimethyl disulfide using time-resolved X-ray absorption spectroscopy
    Schnorr K., Bhattacherjee, A., Oosterbaan K.J., Delcey M.G., Yang Z., Xue T., Attar, A.R., Chatterley A.S., Head-Gordon M., Leone S.R., Gessner O.
    Journal of Physical Chemistry Letters 2019 10 (6) 1382.
  3. Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
    Oosterbaan K.J., White A.F., Head-Gordon M.
    Journal of Chemical Theory and Computation 2019 15 (5) 2966.