Exploring the ultrafast and isomer-dependent photodissociation of iodothiophenes via site-selective ionization
WO Razmus, F Allum, J Harries, Y Kumagai… - Physical Chemistry …, 2024 - pubs.rsc.org
C–I bond extension and fission following ultraviolet (UV, 262 nm) photoexcitation of 2-and 3-
iodothiophene is studied using ultrafast time-resolved extreme ultraviolet (XUV) ionization in …
iodothiophene is studied using ultrafast time-resolved extreme ultraviolet (XUV) ionization in …
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core …
JE Arias-Martinez, H Wu… - Journal of Chemical …, 2024 - ACS Publications
We formulate a one-center nonorthogonal configuration interaction singles (1C-NOCIS)
theory for the computation of core excited states of an initial singlet state with two unpaired …
theory for the computation of core excited states of an initial singlet state with two unpaired …
Spin coupling effect on geometry-dependent x-ray absorption of diradicals
We theoretically investigate the influence of diradical electron spin coupling on the time-
resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict …
resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict …
Combining X-ray free electron laser probes of chemical dynamics
WO Razmus - 2025 - eprints.soton.ac.uk
The development of ultrafast laser sources capable of generating extreme ultraviolet (XUV)
and X-ray photons has significantly advanced the study of photochemical processes. This …
and X-ray photons has significantly advanced the study of photochemical processes. This …
Cooking core spectroscopy with the finest ingredients: Computational recipes based on orbital-optimized references
JE Arias Martinez - 2023 - escholarship.org
The development of predictive computational methods to simulate, and thus interpret the
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
[BOOK][B] Cooking Core Spectroscopy With the Finest Ingredients: Computational Recipes Based on Orbital-Optimized References
JEA Martinez - 2023 - search.proquest.com
The development of predictive computational methods to simulate, and thus interpret the
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
[PDF][PDF] PHOTODISSOCIATION OF AROMATIC MOLECULES BY COINCIDENCE SPECTROSCOPY
L Pihlava - utupub.fi
This thesis presents five studies on the gas-phase photodissociation dynamics of eight
aromatic molecules: nimorazole, metronidazole, tetrabromothiophene, diiodothiophene, 2 …
aromatic molecules: nimorazole, metronidazole, tetrabromothiophene, diiodothiophene, 2 …
[PDF][PDF] Investigating Jahn-Teller Distortion in CH
D Hait - quantum-dynamics-hub.github.io
Orbital Optimized DFT for Electronic Excitations: Theory and Application Page 1 Investigating
Jahn-Teller Distortion in CH 4 + with Timeresolved X-ray Absorption 10/9/2023 1 Diptarka Hait …
Jahn-Teller Distortion in CH 4 + with Timeresolved X-ray Absorption 10/9/2023 1 Diptarka Hait …