Anne Hemeryck

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We propose a barrierless mechanism for describing the oxidation of Al(111) in which oxygen atoms located on the outer surface extract aluminum atoms of the surface layers through local cooperation of other pre-adsorbed oxygen atoms. We show the details of this complex chemical process that kinetically competes with the non-destructive formation of an oxygen(More)
Levofloxacin's metabolism, excretion, and in vitro plasma protein binding, together with its pharmacokinetics, were studied in the Rhesus monkey in support of an anthrax efficacy study in this species. Three males and three female Rhesus monkeys were dosed with a single oral dose of 14C-levofloxacin at 15 mg kg-1 (2 MBq kg-1). Following dose administration,(More)
The surface chemistry associated with the synthesis of energetic nanolaminates controls the formation of the critical interfacial layers that dominate the performances of nanothermites. For instance, the interaction of Al with CuO films or CuO with Al films needs to be understood to optimize Al/CuO nanolaminates. To that end, the chemical mechanisms(More)
A general bottom-up modeling strategy for gas sensor response to CO, O(2), H(2)O, and related mixtures exposure is demonstrated. In a first stage, we present first principles calculations that aimed at giving an unprecedented review of basic chemical mechanisms taking place at the sensor surface. Then, simulations of an operating gas sensor are performed(More)
First principles calculations, scanning tunneling microscopy, and Auger spectroscopy experiments of the adsorption of Mg on Ag(111) substrate are conducted. This detailed study reveals that an atomic scale controlled deposition of a metallic Mg monolayer perfectly wets the silver substrate without any alloy formation at the interface at room temperature. A(More)
First principles calculations and scanning tunneling microscopy studies of the oxidation of Si(100)-(2x1) surfaces by molecular oxygen reveal that the surface silanone (O)(Si=O) species is remarkably stable, constituting the key intermediate for initial oxidation. The propensity for oxygen to remain within the top surface layer as opposed to incorporating(More)
First principles calculations are conducted to investigate kinetic behavior of oxygen species at the surface of clean and defective Al(111) substrate. Oxygen island, aluminum vacancy, aluminum sub-vacancy, aluminum ad-atom and aluminum terraces defects are addressed. Adsorption of oxygen molecule is first performed on all these systems resulting in(More)
The reaction of oxygen molecules on an oxidized silicon model-substrate is investigated using an efficient potential energy hypersurface exploration that provides a rich picture of the associated energy landscape, energy barriers, and insertion mechanisms. Oxygen molecules are brought in, one by one, onto an oxidized silicon substrate, and accurate pathways(More)
Effects of solvation shells and cluster size on the reaction of aluminum clusters with water Weiwei Mou,1 Satoshi Ohmura,1,2 Anne Hemeryck,1,3 Fuyuki Shimojo,1,2 Rajiv K. Kalia,1 Aiichiro Nakano,1 and Priya Vashishta1 1Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Chemical Engineering & Materials(More)
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