Density functional theory based methods for the calculation of X-ray spectroscopy
NA Besley - Accounts of Chemical Research, 2020 - ACS Publications
Conspectus The availability of new light sources combined with the realization of the unique
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
Molecular design features for charge transport in nonconjugated radical polymers
Conducting polymers based on open-shell radical moieties exhibit potentially advantageous
processing, stability, and optical attributes compared with conventional doped conjugated …
processing, stability, and optical attributes compared with conventional doped conjugated …
Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed-and open-shell …
AL Dempwolff, M Schneider, M Hodecker… - The Journal of Chemical …, 2019 - pubs.aip.org
A novel efficient implementation of the non-Dyson algebraic diagrammatic construction
(ADC) scheme of the (N− 1)-part of the electron propagator up to third order of perturbation …
(ADC) scheme of the (N− 1)-part of the electron propagator up to third order of perturbation …
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
State-specific orbital optimized approaches are more accurate at predicting core-level
spectra than traditional linear-response protocols, but their utility had been restricted due to …
spectra than traditional linear-response protocols, but their utility had been restricted due to …
Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation
The third-order non-Dyson algebraic-diagrammatic construction approach to the electron
propagator [IP-ADC (3)] is extended using the intermediate state representation (ISR) …
propagator [IP-ADC (3)] is extended using the intermediate state representation (ISR) …
Evidence for efficient anchoring in nitroxyl radical thin films: an experimental XPS/NEXAFS and theoretical DFT/TD-DFT study
Studies of persistent organic radical films on conductive metal surfaces can pave the way for
diverse applications such as improved spin probes and labels, data control and storage …
diverse applications such as improved spin probes and labels, data control and storage …
Tailoring durable MnOx-based electrodes for high-performance electrocatalytic function for next-generation electrocatalysis applications
H Tayeba, R Kiani-Anbouhi, N Royaei - Materials for Renewable and …, 2025 - Springer
This study introduces a high-performance electrode coated with MnOx compounds to
enhance the HER reaction. The active and precipitated MnOx species facilitate …
enhance the HER reaction. The active and precipitated MnOx species facilitate …
Time-resolved spectroscopic and computational study of the initial events in doxazosin photochemistry
L Mandić, I Ljubić, I Džeba - Spectrochimica Acta Part A: Molecular and …, 2024 - Elsevier
Doxazosin is a quinazoline derivative widely used in medicine as a drug. In this study, a
combined experimental and computational approach based on the time-dependent density …
combined experimental and computational approach based on the time-dependent density …
Frontier orbital stability of nitroxyl organic radicals probed by means of inner shell resonantly enhanced valence band photoelectron spectroscopy
We have investigated the frontier orbitals of persistent organic radicals known as nitroxyls by
resonant photoelectron spectroscopy (ResPES) under inner shell excitation. By means of …
resonant photoelectron spectroscopy (ResPES) under inner shell excitation. By means of …
Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane
Compounds containing trivalent boron (TB) as the electron-deficient site (s) find numerous
practical uses ranging from Lewis bases in organic synthesis to high-tech industry, with a …
practical uses ranging from Lewis bases in organic synthesis to high-tech industry, with a …