How to compute electron ionization mass spectra from first principles
The prediction of electron ionization (EI) mass spectra (MS) from first principles has been a
major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly …
major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly …
Unimolecular reaction energies for polycyclic aromatic hydrocarbon ions
Imaging photoelectron photoion coincidence spectroscopy was employed to explore the
unimolecular dissociation of the ionized polycyclic aromatic hydrocarbons (PAHs) …
unimolecular dissociation of the ionized polycyclic aromatic hydrocarbons (PAHs) …
Formation of the acenaphthylene cation as a common C 2 H 2-loss fragment in dissociative ionization of the PAH isomers anthracene and phenanthrene
Polycyclic aromatic hydrocarbons (PAHs) are thought to be a major constituent of
astrophysical environments, being the carriers of the ubiquitous aromatic infrared bands …
astrophysical environments, being the carriers of the ubiquitous aromatic infrared bands …
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 …
A complete map of the ion chemistry of the naphthalene radical cation? DFT and RRKM modeling of a complex potential energy surface
EA Solano, PM Mayer - The Journal of chemical physics, 2015 - pubs.aip.org
The fragmentation mechanisms of the naphthalene molecular ion to [M–C 4 H 2]+•,[M–C 2 H
2]+•,[M–H 2]+•, and [M–H•]+ were obtained at the UB3LYP/6-311+ G (3df, 2p)//UB3LYP/6 …
2]+•,[M–H 2]+•, and [M–H•]+ were obtained at the UB3LYP/6-311+ G (3df, 2p)//UB3LYP/6 …
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 …
Solid-State Synthesis of Zeolite-Templated Carbons
T Aumond, A Le Person… - The Journal of …, 2023 - ACS Publications
The first solid-state synthesis of zeolite-templated carbons (ZTCs) is reported using
anthracene as the carbon precursor in FAU-structured zeolite. The evolution of the …
anthracene as the carbon precursor in FAU-structured zeolite. The evolution of the …
Fast radiative cooling of anthracene: Dependence on internal energy
Fast radiative cooling of anthracene cations (C 14 H 10)+ is studied with a compact
electrostatic storage device, the Mini-Ring. The time evolution of the internal energy …
electrostatic storage device, the Mini-Ring. The time evolution of the internal energy …
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 …