Katherine J. Oosterbaan

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

Katherine J. Oosterbaan, Alec F. White, Martin Head‐Gordon · The Journal of Chemical Physics · 2018 · 72 citations · Full text

Localized Excited State, Engineering, Computational Chemistry +17

Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals

Katherine J. Oosterbaan, Alec F. White, Martin Head‐Gordon · Journal of Chemical Theory and Computation · 2019 · 53 citations · Full text

Doublet Radicals, Localized Excited State, Engineering +19

Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy

Kirsten Schnorr, Aditi Bhattacherjee, Katherine J. Oosterbaan et al. · The Journal of Physical Chemistry Letters · 2019 · 44 citations · Full text

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan et al. · Physical Chemistry Chemical Physics · 2022 · 29 citations · Full text

Localized Excited State, Engineering, Proton-coupled Electron Transfer +19