Time-resolved photoelectron spectroscopy of 4-(dimethylamino) benzethyne–an experimental and computational study
K Issler, F Sturm, J Petersen, M Flock, R Mitrić… - Physical Chemistry …, 2023 - pubs.rsc.org
We investigated the excited-state dynamics of 4-(dimethylamino) benzethyne (4-DMABE) in
a combined theoretical and experimental study using surface-hopping simulations and time …
a combined theoretical and experimental study using surface-hopping simulations and time …
Exploring the excited-state dynamics of hydrocarbon radicals, biradicals, and carbenes using time-resolved photoelectron spectroscopy and field-induced surface …
A Röder, J Petersen, K Issler, I Fischer… - The Journal of …, 2019 - ACS Publications
Reactive hydrocarbon molecules like radicals, biradicals, and carbenes are not only key
players in combustion processes and interstellar and atmospheric chemistry but also …
players in combustion processes and interstellar and atmospheric chemistry but also …
Approaching black-box calculations of pump-probe fragmentation dynamics of polyatomic molecules
A general framework for the simulation of ultrafast pump-probe time resolved experiments
based on Born-Oppenheimer molecular dynamics (BOMD) is presented. Interaction of the …
based on Born-Oppenheimer molecular dynamics (BOMD) is presented. Interaction of the …
Do Xylylenes Isomerize in Pyrolysis?
We report infrared spectra of xylylene isomers in the gas phase, using free electron laser
(FEL) radiation. All xylylenes were generated by flash pyrolysis. The IR spectra were …
(FEL) radiation. All xylylenes were generated by flash pyrolysis. The IR spectra were …
[PDF][PDF] Theory and simulation of ultrafast autodetachment dynamics and nonradiative relaxation in molecules
K Issler - 2024 - opus.bibliothek.uni-wuerzburg.de
In this thesis, theoretical approaches for the simulation of electron detachment processes in
molecules following vibrational or electronic excitation are developed and applied. These …
molecules following vibrational or electronic excitation are developed and applied. These …
[HTML][HTML] Femtosecond dynamics of diphenylpropynylidene in ethanol and dichloromethane
Carbon chains with an odd number of C atoms are reactive intermediates with a high
biradical character. Here we report a joint experimental and computational investigation of …
biradical character. Here we report a joint experimental and computational investigation of …