Knockout driven reactions in complex molecules and their clusters
Energetic ions lose some of their kinetic energy when interacting with electrons or nuclei in
matter. Here, we discuss combined experimental and theoretical studies on such impulse …
matter. Here, we discuss combined experimental and theoretical studies on such impulse …
Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium
Laboratory studies play a crucial role in understanding the chemical nature of the interstellar
medium (ISM), but the disconnect between experimental timescales and the timescales of …
medium (ISM), but the disconnect between experimental timescales and the timescales of …
Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies
A Simon, M Rapacioli, G Rouaut… - … of the Royal …, 2017 - royalsocietypublishing.org
We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH)
radical cations in their ground electronic states with significant internal energy. Molecular …
radical cations in their ground electronic states with significant internal energy. Molecular …
Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
M Rapacioli, MY Buey, F Spiegelman - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
We present a review of the capabilities of the density functional based Tight Binding (DFTB)
scheme to address the electronic relaxation and dynamical evolution of molecules and …
scheme to address the electronic relaxation and dynamical evolution of molecules and …
Why Do Large Ionized Polycyclic Aromatic Hydrocarbons Not Lose C2H2?
BJ West, L Lesniak, PM Mayer - The Journal of Physical Chemistry …, 2019 - ACS Publications
The reaction mechanisms for the loss of C2H2 from the ions of anthracene, phenanthrene,
tetracene, and pyrene were calculated at the B3-LYP/6-311++ G (2d, p) level of theory and …
tetracene, and pyrene were calculated at the B3-LYP/6-311++ G (2d, p) level of theory and …
Formation of H2 from internally heated polycyclic aromatic hydrocarbons: Excitation energy dependence
We have investigated the effectiveness of molecular hydrogen (H 2) formation from
Polycyclic Aromatic Hydrocarbons (PAHs) which are internally heated by collisions with keV …
Polycyclic Aromatic Hydrocarbons (PAHs) which are internally heated by collisions with keV …
Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3, 4-dihydro-2H-pyran
The interactions of electrons with molecular systems under various conditions are essential
to interdisciplinary research fields extending over the fundamental and applied sciences. In …
to interdisciplinary research fields extending over the fundamental and applied sciences. In …
Photo-stability of super-hydrogenated pahs determined by action spectroscopy experiments
We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations
(${{\rm {C}}} _ {16}{{\rm {H}}} _ {10+ m}^{+}, m= 0, 6,{\rm {}}\,{\rm {or}}\,{\rm {}} 16$) by means …
(${{\rm {C}}} _ {16}{{\rm {H}}} _ {10+ m}^{+}, m= 0, 6,{\rm {}}\,{\rm {or}}\,{\rm {}} 16$) by means …
Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon molecules
We present scaling laws for absolute cross sections for non-statistical fragmentation in
collisions between Polycyclic Aromatic Hydrocarbons (PAH/PAH+) and hydrogen or helium …
collisions between Polycyclic Aromatic Hydrocarbons (PAH/PAH+) and hydrogen or helium …
Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments: Fragmentation paths, energy distribution and …
A Simon, JP Champeaux, M Rapacioli… - Theoretical Chemistry …, 2018 - Springer
The whole process following collisions of polycyclic aromatic hydrocarbons (PAHs) with high
energetic protons is modeled and compared to the experimental mass spectrum, allowing to …
energetic protons is modeled and compared to the experimental mass spectrum, allowing to …