Influence of the ice structure on the soft UV photochemistry of PAHs embedded in solid water

Autor: Noble, J. A., Michoulier, E., Aupetit, C., Mascetti, J.

Publikováno v: A&A 644, A22 (2020)

The UV photoreactivity of polycyclic aromatic hydrocarbons (PAHs) in porous amorphous solid water has long been known to form both oxygenated photoproducts and photofragments. The aim of this study was to examine the influence of the ice structure up

Externí odkaz: http://arxiv.org/abs/2010.06983

Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems.

Autor: Simon, A., Rapacioli, M., Michoulier, E., Zheng, L., Korchagina, K., Cuny, J.

Publikováno v: Molecular Simulation; Mar 2019, Vol. 45 Issue 4/5, p249-268, 20p

Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice.

Autor: Michoulier E; Lab. Chim. & Phys. Quant. LCPQ IRSAMC, Univ. Toulouse [UPS] UPS & CNRS, UMR5626, 118 Route Narbonne, F-31062, Toulouse, France. aude.simon@irsamc.ups-tlse.fr., Ben Amor N, Rapacioli M, Noble JA, Mascetti J, Toubin C, Simon A

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 May 07; Vol. 20 (17), pp. 11941-11953. Date of Electronic Publication: 2018 Apr 18.

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics.

Autor: Michoulier E; Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) UMR 8523 CNRS, Université de Lille, France. celine.toubin@univ-lille1.fr., Noble JA; Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) UMR 8523 CNRS, Université de Lille, France. celine.toubin@univ-lille1.fr.; Institut des Sciences Mole´culaires (ISM) – UMR 5255 CNRS, Universite´ de Bordeaux, France., Simon A; Laboratoire de Chimie et Physique Quantiques (LCPQ) – IRSAMC UMR 5626 CNRS, Universite´ de Toulouse, France., Mascetti J; Institut des Sciences Mole´culaires (ISM) – UMR 5255 CNRS, Universite´ de Bordeaux, France., Toubin C; Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) UMR 8523 CNRS, Université de Lille, France. celine.toubin@univ-lille1.fr.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2018 Mar 28; Vol. 20 (13), pp. 8753-8764.

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