Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

During the last decades, X-ray absorption spectroscopy (XAS) has become an
indispensable method for probing the structure and composition of heterogeneous catalysts …

We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

The rapid growth of methods emerging in the past decade for synthesis of “designer”
catalysts—ranging from the size and shape-selected nanoparticles to mass-selected …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

Hematite (α-Fe2O3) is a widely investigated photocatalyst material for the oxygen evolution
reaction, a key step in photoelectrochemical water splitting. Having a suitable band gap for …

X-ray absorption spectroscopy is a premier element-specific technique for materials
characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes …

First-principles calculations are employed to elucidate the modes of attosecond charge
migration (CM) in halogenated hydrocarbon chains. We use constrained density functional …

The pre‐edges of oxygen‐KX‐ray absorption spectra have been ubiquitous in transition
metal (TM) oxide studies in various fields, especially on the fervent topic of oxygen redox …

We present an accurate computational approach to calculate absolute K-edge core electron
excitation energies as measured by X-ray absorption spectroscopy. Our approach employs …