The electronic structure of transition metal oxides for oxygen evolution reaction
Electrolysis of water to produce hydrogen and oxygen is a promising pathway for the storage
of renewable energy in form of chemical fuels. The efficiency of the overall process is usually …
of renewable energy in form of chemical fuels. The efficiency of the overall process is usually …
Progress in the studies of electronic and magnetic properties of layered MPX3 materials (M: transition metal, X: chalcogen)
The recent progress in the studies of 2D materials placed in front many experimental and
theoretical works on the interesting class of materials, the so-called transition metal …
theoretical works on the interesting class of materials, the so-called transition metal …
Giant Magnetic Anisotropy in the Atomically Thin van der Waals Antiferromagnet FePS3
Van der Waals (vdW) magnets are an ideal platform for tailoring 2D magnetism with
immense potential for spintronics applications and are intensively investigated. However …
immense potential for spintronics applications and are intensively investigated. However …
Large Orbital Magnetic Moment in VI3
The existence of the V3+-ion orbital moment is an open issue of the nature of magnetism in
the van der Waals ferromagnet VI3. The huge magnetocrystalline anisotropy in conjunction …
the van der Waals ferromagnet VI3. The huge magnetocrystalline anisotropy in conjunction …
Mechanochemical approach towards optimized Ni2+ spin configuration in NiO/TiO2 heterojunction with enhanced solar-driven H2 photoproduction
A mechanochemical approach through ball milling (BM) to produce NiO clusters supported
on TiO 2 has been successfully applied, resulting in a NiO/TiO 2 pn heterojunction as an …
on TiO 2 has been successfully applied, resulting in a NiO/TiO 2 pn heterojunction as an …
Advances in the OCEAN-3 spectroscopy package
J Vinson - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The OCEAN code for calculating valence-and core-level spectra using the Bethe-Salpeter
equation is briefly reviewed. OCEAN is capable of calculating optical absorption, near-edge …
equation is briefly reviewed. OCEAN is capable of calculating optical absorption, near-edge …
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
Interpreting the Cu–O2 Antibonding Nature in Two Cu–O2 Complexes from Cu L-Edge X-ray Absorption Spectra
Cu–O2 structures play important roles in bioinorganic chemistry and enzyme catalysis,
where the bonding between the Cu and O2 parts serves as a fundamental research …
where the bonding between the Cu and O2 parts serves as a fundamental research …
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
X-ray absorption near edge structure (XANES) spectroscopy, coupled with ab initio
calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand …
calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand …
Soft X-ray signatures of cationic manganese–oxo systems, including a high-spin manganese (v) complex
Manganese–oxo species catalyze key reactions, including C–H bond activation or dioxygen
formation in natural photosynthesis. To better understand relevant reaction intermediates …
formation in natural photosynthesis. To better understand relevant reaction intermediates …