Laboratoire P.A.S.T.E.U.R.

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Extension of Marcus Picture for Electron Transfer Reactions with Large Solvation Changes

We showed, using first-principle molecular dynamics simulations, that the standard Marcus theory of charge transfer reaction in solution, relying on a linear solvent response approximation, and involving two parameters, the reorganization energy and the reaction free-energy parameter, may fail when the solvation has a different character in the reactant and product state. Such situation arise for even simple half oxydo- reduction reactions involving the Cu+/Cu2+ or Ag/Ag+ couples in water. We proposed theoretical extensions that exhibit the correct non-linear response behavior and reproduce the simulation results quantitatively, whereas Marcus theory breaks down.

Nanoelectrodes for Determination of Reactive Oxygen and Nitrogen Species inside Murine Macrophages

Reactive oxygen and nitrogen species (ROS and RNS) produced by macrophages are essential for protecting a human body against bacteria and viruses through digestion of ingested bodies in specific vacuoles. However, the issue concerning the potential leakage of ROS/RNS from vacuoles has been raised as a tentative explanation to some illness (e.g., gout). The purpose of this work was to investigate quantitatively and kinetically this issue.  

De Boltzmann aux expériences « in silico »

Apparue au milieu du XXe siècle, la simulation moléculaire est aujourd’hui un outil largement utilisé pour aider à interpréter et comprendre des résultats expérimentaux, tester de nouvelles théories, ou prédire le comportement physique ou chimique de la matière.

Subcellular Imaging in the mid-IR of a Metal-Carbonyl Moiety using Photothermal Induced Resonance

We show how to generate predictive force fields from ab initio simulations in the condensed phase, using maximally localized Wannier orbitals (WO). 

Finding Out Egyptian Gods' Secret Using Analytical Chemistry

Biomedical properties of Egyptian black makeup were revealed by amperometry at single cells. Using ultramicroelectrodes, new insights were obtained into the biochemical interactions between lead(II) ions and cells, which support the ancient medical use of sparingly soluble lead compounds.