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Home   /   Thesis   /   Ab initio simulation of catalysts for green chemistry

Ab initio simulation of catalysts for green chemistry

Condensed matter physics, chemistry & nanosciences Physical chemistry and electrochemistry


Catalysis is today at the core of chemical industrial applications. For example, the conversion of nitrile to amide, which is relevant in pharmaceuticals, agrochemicals, synthetic chemistry and polymer chemistry, by hydration requires an efficient catalyst due to its slow kinetics. For environmental reasons, it is crucial to discover catalysts without transition metals, neither toxic nor corrosive, and cheap. One example of such catalyst is hydroxide choline.

During this thesis, the student will learn how to perform ab initio molecular dynamics simulations coupled with a method which can reconstruct the free-energy landscape of the hydration reaction for different aromatic nitriles in different in silico experimental conditions. He or she will also have to perform quantum chemistry calculations at a level that can describe all the required intra and intermolecular interactions. This theoretical approach has already been successfully used within our team to describe other chemical reactions in aqueous solution and will be applied to the innovative field of green chemistry.


Institut rayonnement et matière de Saclay
Service Nanosciences et Innovation pour les Materiaux, la Biomédecine et l’Energie
Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
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