Auger–Meitner and x-ray absorption spectra of ethylene cation: insight into conical intersection dynamics
We present a theoretical investigation of the near-edge X-ray absorption fine structure and
the Auger–Meitner decay spectra of ethylene and its cation. Herein, we demonstrate that our …
the Auger–Meitner decay spectra of ethylene and its cation. Herein, we demonstrate that our …
Core–hole delocalization for modeling x-ray spectroscopies: A cautionary tale
The influence of core–hole delocalization for x-ray photoelectron, x-ray absorption, and x-ray
emission spectrum calculations is investigated in detail using approaches including …
emission spectrum calculations is investigated in detail using approaches including …
Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-
edge 1s→ π* transitions are presented and analysed with the support of EOM-CCSD/cc …
edge 1s→ π* transitions are presented and analysed with the support of EOM-CCSD/cc …
Map** the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
J Leroux, A Kotobi, K Hirsch, T Lau… - Physical Chemistry …, 2023 - pubs.rsc.org
Near-edge X-ray absorption mass spectrometry (NEXAMS) around the nitrogen and oxygen
K-edges was employed on gas-phase peptides to probe the electronic transitions related to …
K-edges was employed on gas-phase peptides to probe the electronic transitions related to …
Simulating fluorine -edge resonant inelastic x-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics
We report on a computational study of resonant inelastic x-ray scattering (RIXS), at different
fluorine K-edge resonances of the SF 6 molecule, and corresponding nonresonant x-ray …
fluorine K-edge resonances of the SF 6 molecule, and corresponding nonresonant x-ray …
Ιnfluence οf nanοhydratiοn οn the structure and radiatiοn-induced fragmentatiοn οf gas-phase biοmοlecules
J Leroux - 2024 - theses.hal.science
In the biological medium, water conditions the structure and function of biomolecules, with
the first solvation shell playing a fundamental role in these properties. To understand this …
the first solvation shell playing a fundamental role in these properties. To understand this …
Influence of nanohydration on the structure and radiation-induced fragmentation of gas-phase biomolecules
J Leroux - 2024 - research.rug.nl
In the biological medium, water conditions the structure and function of biomolecules, with
the first solvation shell playing a fundamental role in these properties. To understand this …
the first solvation shell playing a fundamental role in these properties. To understand this …
[BOOK][B] Development of Tensor Based Building Block Models with Density Functional Theory Calculations and Clustering Algorithms for a Quantitative Description of …
VMM Ruiz - 2022 - search.proquest.com
Abstract Polarized Resonant Soft X-ray Scattering (pRSoXS) is uniquely sensitive to local
molecular orientation regardless of crystallinity, making it a powerful tool in characterizing …
molecular orientation regardless of crystallinity, making it a powerful tool in characterizing …