2p x-ray absorption spectroscopy of 3d transition metal systems
This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
Core-excited states and x-ray absorption spectra from multireference algebraic diagrammatic construction theory
We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
Electronically excited states play important roles in many chemical reactions and
spectroscopic techniques. In quantum chemistry, a common technique to solve excited …
spectroscopic techniques. In quantum chemistry, a common technique to solve excited …
Database of ab initio L-edge X-ray absorption near edge structure
The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the
characterization of transition metal compounds. Here, we report the development of a …
characterization of transition metal compounds. Here, we report the development of a …
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
Iron-centered N-heterocyclic carbene compounds have attracted much attention in recent
years due to their long-lived excited states with charge transfer (CT) character …
years due to their long-lived excited states with charge transfer (CT) character …
Soft X-ray spectroscopy simulations with multiconfigurational wave function theory: Spectrum completeness, sub-eV accuracy, and quantitative reproduction of line …
Multireference methods are known for their ability to accurately treat states of very different
nature in many molecular systems, facilitating high-quality simulations of a large variety of …
nature in many molecular systems, facilitating high-quality simulations of a large variety of …
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 …
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 …
Iron Kβ X-ray Emission Spectroscopy: The Origin of Spectral Features from Atomic to Molecular Systems Using Multi-configurational Calculations
Kβ X-ray emission spectroscopy (XES) is widely used to fingerprint the local spin of
transition-metal ions, including in pump–probe experiments, to identify excited states or in …
transition-metal ions, including in pump–probe experiments, to identify excited states or in …
Iron L 3-edge energy shifts for the full range of possible 3d occupations within the same oxidation state of iron halides
Oxidation states are integer in number but dn configurations of transition metal centers vary
continuously in polar bonds. We quantify the shifts of the iron L3 excitation energy, within the …
continuously in polar bonds. We quantify the shifts of the iron L3 excitation energy, within the …