Thermal desorption of interstellar ices: A review on the controlling parameters and their implications from snowlines to chemical complexity
The evolution of star-forming regions and their thermal balance are strongly influenced by
their chemical composition, which, in turn, is determined by the physicochemical processes …
their chemical composition, which, in turn, is determined by the physicochemical processes …
Molecular simulations of interfacial systems: challenges, applications and future perspectives
We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …
of interfacial systems. We give a detailed overview of the main techniques and major …
Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas
The physics and chemistry of plasma–surface interaction is a broad domain relevant to
various applications and several natural processes, including plasma etching for …
various applications and several natural processes, including plasma etching for …
Theoretical determination of binding energies of small molecules on interstellar ice surfaces
The adsorption of a series of atoms and small molecules and radicals (H, C, N, O, NH, OH,
H2O, CH3, and NH3) on hexagonal crystalline and amorphous ice clusters were obtained …
H2O, CH3, and NH3) on hexagonal crystalline and amorphous ice clusters were obtained …
Role of ring-enlargement reactions in the formation of aromatic hydrocarbons
Ring-enlargement reactions can provide a fast route towards the formation of six-membered
single-ring or polycyclic aromatic hydrocarbons (PAHs). To investigate the participation of …
single-ring or polycyclic aromatic hydrocarbons (PAHs). To investigate the participation of …
The role of point defect reconstructions and polycyclic aromatic hydrocarbons in silicate dust preservation
Forsterite is a primary constituent of interstellar dust and planetary systems. It is believed to
originate from the outflows of oxygen-rich stars and undergo further processing within the …
originate from the outflows of oxygen-rich stars and undergo further processing within the …
Influence of ice structure on the soft UV photochemistry of PAHs embedded in solid water
JA Noble, E Michoulier, C Aupetit, J Mascetti - Astronomy & Astrophysics, 2020 - aanda.org
Context. The UV photoreactivity of polycyclic aromatic hydrocarbons (PAHs) in porous
amorphous solid water has long been known to form both oxygenated photoproducts and …
amorphous solid water has long been known to form both oxygenated photoproducts and …
Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
E Michoulier, NB Amor, M Rapacioli… - Physical Chemistry …, 2018 - pubs.rsc.org
In dense interstellar environments, Polycyclic Aromatic Hydrocarbons (PAHs) are likely to
condense onto or integrate into water ice mantles covering dust grains. Understanding the …
condense onto or integrate into water ice mantles covering dust grains. Understanding the …
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole map**
The interest in polycyclic aromatic hydrocarbons (PAH) spans numerous fields, and infrared
(IR) spectroscopy is usually the method of choice to disentangle their molecular structure. In …
(IR) spectroscopy is usually the method of choice to disentangle their molecular structure. In …
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
A Simon, M Rapacioli, E Michoulier, L Zheng… - Molecular …, 2019 - Taylor & Francis
This review is dedicated to the application of the self-consistent-charge density-functional-
based tight-binding (SCC-DFTB) approach to describe the structures, energetics …
based tight-binding (SCC-DFTB) approach to describe the structures, energetics …