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Theses

Etudes théoriques de la réactivité chimique : des méthodes statiques à la métadynamique

Abstract : Stakes and difficulties of theoretical studies of chemical reactivity
are highlighted through various chemical systems : phosphatase biomimetic
complexe, tandem acetalisation/cyclisation reaction, Pauson-
Khand reaction. This last study even lead us to propose a new electropsray
source calibration.
To go beyong the traditionnal methods limits, we used the metadynamics
method, which can sample the phase space of chemical systems
and overcome rare events problem. Associated with ab initio Born-
Oppenheimer dynamics, we have demonstrated that metadynamics can
be efficient to study organometallics reactions. Furthermore, we have
initiated a novel strategy to evaluate directly entropy thanks to metadynamics.
The first results are promising, as well as in organometallics
reactivity than in water dimer dissociation.
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https://tel.archives-ouvertes.fr/tel-00169141
Contributor : Carine Michel <>
Submitted on : Friday, August 31, 2007 - 4:43:39 PM
Last modification on : Friday, November 6, 2020 - 3:49:12 AM
Long-term archiving on: : Monday, September 24, 2012 - 11:56:04 AM

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  • HAL Id : tel-00169141, version 1

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Carine Michel. Etudes théoriques de la réactivité chimique : des méthodes statiques à la métadynamique. Autre. Université Joseph-Fourier - Grenoble I, 2007. Français. ⟨tel-00169141⟩

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