Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Photoinduced structural dynamics of molecular systems mapped by time-resolved X-ray methods
We review the tremendous advances in ultrafast X-ray science, over the past 15 years,
making the best use of new ultrashort X-ray sources including table-top or large-scale …
making the best use of new ultrashort X-ray sources including table-top or large-scale …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
[HTML][HTML] Modern quantum chemistry with [Open] Molcas
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …
computational methods from Hartree–Fock and density functional theory to various …
Dynamics of resonant x-ray and Auger scattering
An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …
K-and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition …
ML Baker, MW Mara, JJ Yan, KO Hodgson… - Coordination chemistry …, 2017 - Elsevier
Continual advancements in the development of synchrotron radiation sources have resulted
in X-ray based spectroscopic techniques capable of probing the electronic and structural …
in X-ray based spectroscopic techniques capable of probing the electronic and structural …
Modeling of the spectroscopy of core electrons with density functional theory
NA Besley - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Efficient implementation of core-excitation Bethe–Salpeter equation calculations
We present an efficient implementation of the Bethe–Salpeter equation (BSE) method for
obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and …
obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and …
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption …
A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the
calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method …
calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method …