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Journal of the American Chemical Society|March 23, 2011
Valence-to-core X-ray emission spectroscopy: a sensitive probe of the nature of a bound ligandChristopher J Pollock, Serena DeBeerInorganic Chemistry|January 11, 2017
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor ChargeRagnar Bjornsson, Frank Neese, Serena DeBeerThe Journal of Physical Chemistry. A|January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical SystemsDimitrios Maganas, Serena DeBeer, Frank NeeseInorganic Chemistry|September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case StudyDimitrios Maganas, Serena DeBeer, Frank NeeseInorganic Chemistry|May 30, 2014
Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solidsDimitrios Maganas, Serena DeBeer, Frank NeeseThe Journal of Physical Chemistry. A|August 14, 2008
Prediction of iron K-edge absorption spectra using time-dependent density functional theorySerena DeBeer George, Taras Petrenko, Frank NeeseJournal of the American Chemical Society|December 16, 2025
Unravelling Catalytic Divergence in Mo- and Fe-Only Nitrogenases: The Role of the Heterometal-Site and Protein Environment from QM/MM InsightsJustin P Joyce, Ragnar Bjornsson, Serena DeBeerAngewandte Chemie (International Ed. in English)|August 17, 2022
An Fe6 C Core in All Nitrogenase CofactorsLaure Decamps, Derek B Rice, Serena DeBeerInorganic Chemistry|August 23, 2017
Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap ModelVijay Gopal Chilkuri, Serena DeBeer, Frank NeeseInorganic Chemistry|June 29, 2019
Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur DimersVijay Gopal Chilkuri, Serena DeBeer, Frank NeesePageof 28