94 citations · 124 across the 5 of their papers we have counts for
6 papers
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
Gilberto A. Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin +1
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculat…
Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculations
Richard A. Opoku, Céline Toubin, André Severo Pereira Gomes
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chl…
Thermal desorption of interstellar ices. A review on the controlling parameters and their implications fromsnowlines to chemical complexity
Marco Minissale, Yuri Aikawa, Edwin Bergin +16
The evolution of star-forming regions and their thermal balance are strongly influenced by their chemical composition, that, in turn, is determined by the physico-chemical processe…
Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations
Richard Asamoah Opoku, Céline Toubin, André Severo Pereira Gomes
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chlor…
Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons
E Michoulier, C Toubin, A Simon +3
This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and re…
Water ice deuteration: a tracer of the chemical history of protostars
Vianney Taquet, Phillip Peters, Claudine Kahane +5
Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in…