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

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

Analysis of X-ray adsorption edges: L2,3 edge of FeCl4−

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

The effect of symmetry on the U L3 NEXAFS of octahedral coordinated uranium(vi)

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

Multiplet splitting for the XPS of heavy elements: Dependence on oxidation state

(2016) Paul S. Bagus et al.   SURFACE SCIENCE

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy

(2015) Paul S. Bagus et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

(2014) Rahul V. Pinjari et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Theoretical analysis of the U L3-edge NEXAFS in U oxides

(2014) Connie J. Nelin et al.   RSC Advances

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

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

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

(2013) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent interactions in oxides

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

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The interpretation of XPS spectra: Insights into materials properties

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

Multiplet ligand-field theory using Wannier orbitals

(2012) M. W. Haverkort et al.   PHYSICAL REVIEW B

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling

(2008) Paul S. Bagus et al.   CHEMICAL PHYSICS LETTERS