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 …
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 …
Time-dependent density functional theory calculations of the spectroscopy of core electrons
Recent advances in X-ray sources have led to a renaissance in spectroscopic techniques in
the X-ray region. These techniques that involve the excitation of core electrons can provide …
the X-ray region. These techniques that involve the excitation of core electrons can provide …
Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
We review methods to compute X-ray absorption spectra (XAS) with special focus on the
transition-potential approach of Triguero et al.[Phys. Rev. B 58 (1998) 8097] and its …
transition-potential approach of Triguero et al.[Phys. Rev. B 58 (1998) 8097] and its …
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
For electronic excitations in the ultraviolet and visible range of the electromagnetic spectrum,
the intensities are usually calculated within the dipole approximation, which assumes that …
the intensities are usually calculated within the dipole approximation, which assumes that …
Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations
NA Schmidt, R Fink, W Hieringer - The Journal of chemical physics, 2010 - pubs.aip.org
The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three
prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a …
prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a …
Quantum chemical calculations of X-ray emission spectroscopy
JD Wadey, NA Besley - Journal of Chemical Theory and …, 2014 - ACS Publications
The calculation of X-ray emission spectroscopy with equation of motion coupled cluster
theory (EOM-CCSD), time-dependent density functional theory (TDDFT), and resolution of …
theory (EOM-CCSD), time-dependent density functional theory (TDDFT), and resolution of …
[HTML][HTML] Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy
MWD Hanson-Heine, MW George… - The Journal of Chemical …, 2017 - pubs.aip.org
The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray
emission spectra simulated based upon Kohn-Sham density functional theory is assessed …
emission spectra simulated based upon Kohn-Sham density functional theory is assessed …
Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems
NA Besley - Journal of Chemical Theory and Computation, 2016 - ACS Publications
The computational cost of calculations of K-edge X-ray absorption spectra using time-
dependent density functional (TDDFT) within the Tamm–Dancoff approximation is …
dependent density functional (TDDFT) within the Tamm–Dancoff approximation is …
Eigenvalue analysis for acoustic problem in 3D by boundary element method with the block Sakurai–Sugiura method
This paper presents accurate numerical solutions for nonlinear eigenvalue analysis of three-
dimensional acoustic cavities by boundary element method (BEM). To solve the nonlinear …
dimensional acoustic cavities by boundary element method (BEM). To solve the nonlinear …