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Chimie moléculaire Paris Centre

Quantum Chemical Modeling of Enzymatic and Homogeneous Catalysis

Séminaire du Dr Fahmi Himo (Stockholm University)

Abstract :

Using modern density functional theory methods, it is today possible to routinely and accurately treat relatively large systems. The calculated energies can be used to rule out or substantiate reaction mechanisms and have also been shown to be sufficiently accurate to satisfactorily reproduce various kinds of selectivities. These developments have made it possible to tackle increasingly difficult problems in homogeneous catalysis and also to model enzyme active sites in a more realistic way. This talk will give a brief account of the methods used in these two fields, and it will be argued that very similar approaches can be employed. The status of this methodology will be assessed and a number of recent examples from our work will be discussed.


Traductions :


    Directeur (cyril.ollivier @


    Directeur adjoint




    Irène Rasoarinoro (irene.rasoarinoro @

    Tel. : 01 44 27 38 48


    SU - ED 406

    Tour 32 - 42

    Bureau 114 (1er étage)

    BC 63 - 4 Place Jussieu 

    75252 Paris cedex 5