Theoretical X‐ray spectroscopy of transition metal compounds
SI Bokarev, O Kühn - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
X‐ray spectroscopy is one of the most powerful tools to access structure and properties of
matter in different states of aggregation as it allows to trace atomic and molecular energy …
matter in different states of aggregation as it allows to trace atomic and molecular energy …
Benchmark of GW Methods for Core-Level Binding Energies
The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …
computation of deep core-level binding energies as measured by X-ray photoelectron …
Accurate Absolute and Relative Core-Level Binding Energies from GW
We present an accurate approach to compute X-ray photoelectron spectra based on the GW
Green's function method that overcomes the shortcomings of common density functional …
Green's function method that overcomes the shortcomings of common density functional …
Performance of delta-coupled-cluster methods for calculations of core-ionization energies of first-row elements
A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations
of core-ionization energies for elements of the first long row of the periodic table is reported …
of core-ionization energies for elements of the first long row of the periodic table is reported …
Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations
WA Misael, A Severo Pereira Gomes - Inorganic Chemistry, 2023 - ACS Publications
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment
around the atoms probed, provide significant insights into the electronic structures of …
around the atoms probed, provide significant insights into the electronic structures of …
Using core-hole reference states for calculating X-ray photoelectron and emission spectra
A Dreuw, T Fransson - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
For the calculation of core-ionization energies (IEs), X-ray photoelectron spectra (XPS), and
X-ray emission spectra (XES), a commonly applied approach is to use non-Aufbau reference …
X-ray emission spectra (XES), a commonly applied approach is to use non-Aufbau reference …
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
A new method for predicting core level binding energies (CLBEs) is developed by both
localizing the core-level states and describing the screening effect. CLBEs contain important …
localizing the core-level states and describing the screening effect. CLBEs contain important …
[HTML][HTML] Relativistic correction scheme for core-level binding energies from GW
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding
energies calculated from Green's function theory in the GW approximation, which does not …
energies calculated from Green's function theory in the GW approximation, which does not …
Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT
Optimizing exchange–correlation functionals for both core/valence ionization potentials
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …
Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
A relativistic core–valence-separated equation-of-motion coupled cluster (CVS-EOM-CC)
study of chlorine L2, 3-edge X-ray absorption near-edge structure (XANES) spectra using …
study of chlorine L2, 3-edge X-ray absorption near-edge structure (XANES) spectra using …