New analytical tools for advanced mechanistic studies in catalysis: photoionization and photoelectron photoion coincidence spectroscopy

P Hemberger, JA van Bokhoven… - Catalysis Science & …, 2020 - pubs.rsc.org
What are the reaction mechanisms responsible for the selective product formation in
catalysis? How can we identify the reactive intermediates steering the reaction towards the …

Photoelectron spectroscopy in molecular physical chemistry

I Fischer, ST Pratt - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Photoelectron spectroscopy has long been a powerful method in the toolbox of experimental
physical chemistry and molecular physics. Recent improvements in coincidence methods …

Investigation of the combustion chemistry in laminar, low-pressure oxymethylene ether flames (OME0–4)

N Gaiser, H Zhang, T Bierkandt, S Schmitt… - Combustion and …, 2022 - Elsevier
Quantitative speciation data for alternative fuels is highly desired to assess their emission
potential and to develop and validate chemical kinetic models. In terms of substitute choices …

Photoelectron Photoion Coincidence Spectroscopy of Biradicals

I Fischer, P Hemberger - ChemPhysChem, 2023 - Wiley Online Library
The electronic structure of biradicals is characterized by the presence of two unpaired
electrons in degenerate or near‐degenerate molecular orbitals. In particular, some of the …

Semiclassical dynamics on machine-learned coupled multireference potential energy surfaces: Application to the photodissociation of the simplest Criegee …

MK Sit, S Das, K Samanta - The Journal of Physical Chemistry A, 2023 - ACS Publications
Determination of high-dimensional potential energy surfaces (PESs) and nonadiabatic
couplings have always been quite challenging. To this end, machine learning (ML) models …

[HTML][HTML] Vacuum ultraviolet photodynamics of the methyl peroxy radical studied by double imaging photoelectron photoion coincidences

X Tang, X Gu, X Lin, W Zhang, GA Garcia… - The Journal of …, 2020 - pubs.aip.org
The vacuum ultraviolet photoionization of the methyl peroxy radical, CH 3 O 2, and
unimolecular dissociation of internal energy selected CH 3 O 2+ cations were investigated in …

[HTML][HTML] Activation effect of ozone and DME on the partial oxidation of natural gas surrogates and validation of pressure-dependent ozone decomposition

D Kaczmarek, T Bierkandt, C Rudolph, S Grimm… - Applications in Energy …, 2023 - Elsevier
To address current challenges related to climate change, novel concepts, such as engine-
based polygeneration under fuel-rich conditions, have recently been developed. In this …

[HTML][HTML] Threshold photoelectron spectroscopy of the methoxy radical

X Tang, X Lin, GA Garcia, JC Loison… - The Journal of …, 2020 - pubs.aip.org
We present here a synchrotron radiation vacuum ultraviolet photoionization study of the
simplest alkoxy radical, CH 3 O, a key reaction intermediate in atmospheric and combustion …

Pyrolysis of ethanol studied in a new high-repetition-rate shock tube coupled to synchrotron-based double imaging photoelectron/photoion coincidence spectroscopy

S Nagaraju, RS Tranter, FEC Ardila, S Abid… - Combustion and …, 2021 - Elsevier
Shock tube techniques for kinetic studies are continuously evolving driven by advances in
kinetic modeling and detection techniques. An innovative category of shock tubes has been …

Photoelectron spectroscopy of boron-containing reactive intermediates using synchrotron radiation: BH 2, BH, and BF

DP Mukhopadhyay, D Schleier, I Fischer… - Physical Chemistry …, 2020 - pubs.rsc.org
Mass selected slow photoelectron spectra (SPES) of three boron-containing reactive
species, BH2, BH, and BF were recorded by double imaging photoion–photoelectron …