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Center of Molecular and Materials Modelling : [260]

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In the laboratory of theoretical chemistry research is carried out in the following domains: 1) Theoretical study of the ionization, excitation and respons properties of ClBmNn clusters. 2) Studies of the structural, spectroscopic and thermodynamic properties of fullerenes and catenanes. 3) Theoretical investigation of the electronic and optical properties of conjugated polymers and of model oligomers. 4) Theoretical study of the conversion reactions for the synthesis of electroluminescent polymers. 5) Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules. 6) Electron Momentum spectroscopy, Penning Ionization Electron spectroscopy. For the realization of the projects 1 - 5 a large variety of state-of-the-art molecular quantummechanical techniques is used : Hartree-Fock + post Hartree-Fock techniques (configuration interaction, MØller-Plesset perturbation theory, coupled cluster techniques), multiconfiguration techniques, density functional theory (DFT), time-dependent DFT, methods based on Green functions (propagator theory). For studies on very large molecular systems molecular mechanics (MM) is used. The computer programs, necessary for the realization of the projects, are running on a series of powerful work stations.

In the laboratory of theoretical chemistry research is carried out in the following domains: 1) Theoretical study of the ionization, excitation and respons properties of ClBmNn clusters. 2) Studies of the structural, spectroscopic and thermodynamic properties of fullerenes and catenanes. 3) Theoretical investigation of the electronic and optical properties of conjugated polymers and of model oligomers. 4) Theoretical study of the conversion reactions for the synthesis of electroluminescent polymers. 5) Green's function and Dyson orbital studies of the electronic structure of cage compounds and flexible molecules. 6) Electron Momentum spectroscopy, Penning Ionization Electron spectroscopy. For the realization of the projects 1 - 5 a large variety of state-of-the-art molecular quantummechanical techniques is used : Hartree-Fock + post Hartree-Fock techniques (configuration interaction, MØller-Plesset perturbation theory, coupled cluster techniques), multiconfiguration techniques, density functional theory (DFT), time-dependent DFT, methods based on Green functions (propagator theory). For studies on very large molecular systems molecular mechanics (MM) is used. The computer programs, necessary for the realization of the projects, are running on a series of powerful work stations.

Recent Submissions

Study of neutral and charged carbon and boron-nitrogen clusters with advanced ab initio quantum mechanical methods

Theoretical study of the conversion reaction of sulfoxide, sulfone and xanthate precursors into conducting polymers

Theoretische studie van structuele en elektronische eigenschappen van model oligomeren van low bandgap polymeren

Green's Function and Dyson Orbital Studies of the Electronic Structure of Cage Compounds and Flexible Molecules: A Confrontation of Many-Body Quantum Mechanics with Electron Momentum, Photo-electron and Penning Ionization Electron Spectroscopies

Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals

 

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