Extracting Chemical Information from XPS Spectra: A Perspective

Assessing GW Approaches for Predicting Core Level Binding Energies

(2018) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3

(2018) Paul S. Bagus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Iron L2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase

(2017) Joanna K. Kowalska et al.   INORGANIC CHEMISTRY

Covalent bonding in heavy metal oxides

(2017) Paul S. Bagus et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying small changes in uranium oxidation states using XPS of a shallow core level

(2017) Eugene S. Ilton et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

(2016) Paul S. Bagus et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

(2015) Noèlia Pueyo Bellafont et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

(2015) Noèlia Pueyo Bellafont et al.   Journal of Chemical Theory and Computation

Surface core-level binding energy shifts for MgO(100)

(2014) Connie J. Nelin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding surface core-level shifts using the Auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2films

(2014) William E. Kaden et al.   PHYSICAL REVIEW B

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides

(2013) Paul S. Bagus et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent interactions in oxides

(2013) Paul S. Bagus et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

The interpretation of XPS spectra: Insights into materials properties

(2013) Paul S. Bagus et al.   SURFACE SCIENCE REPORTS

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

(2012) Joseph Vincent Ortiz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals

(2011) Connie J. Nelin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

XPS determination of uranium oxidation states

(2011) Eugene S. Ilton et al.   SURFACE AND INTERFACE ANALYSIS

Nature of the5fstates in actinide metals

(2009) Kevin T. Moore et al.   REVIEWS OF MODERN PHYSICS

Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

(2008) Hans-Joachim Freund et al.   CHEMICAL SOCIETY REVIEWS