Raum:  W03 0-037

Tel.:  +49 441 798 3892

Postfach 76
Institut für Chemie
Carl von Ossietzky Universität
D-26111 Oldenburg

M.Sc. Luisa Stelter (Doktorandin)

Aktuelles Forschungsgebiet

Einbettungsverfahren für Festkörper

  • WF-in-DFT
  • DFT-in-DFT

Mitglied im Graduiertenkolleg 2247 QM3

Projektbeschreibung (P8):

Surface photochemistry occurs in many instances and the atomistic understanding of underlying elementary processes, for example in adsorbate-semiconductor systems, remains a great challenge.

Therefore, it is required to consider systems with many atoms. Until now, we have used the periodic slab approach (Crystal17), embedded cluster models and stochastic wave-packet calculations to simulate photochemical reactions on metal oxide surfaces (H2O absorbed on WO3/Anatase-TiO2) on DFT and CASSCF/NEVPT2 level of theory. Currently, we focus on a new embedding scheme: projection-based DFT-in-DFT and wavefunction-in-DFT embedding. The spotlight will be on the application of the CASSCF/NEVPT2 as a wavefunction method in the embedding scheme for studying electronically excited states of the CO adsorption on Si(100) surfaces. Furthermore, the description of the environment with a DFT method enables to model different surface coverages, which will be a crucial step towards investigating real systems. Additionally, the new used program package MOLPRO allows the calculation of non-adiabatic coupling elements.

Pressemitteilungen mit Nennung der Person




Masterarbeit (2020)

Studien zur Adsorption von CO auf Rutil(110): Anwendung verschiedener Einbettungsmethoden

Bachelorarbeit (2017)

Theoretische Studien zur Aufklärung des Reaktionsmechanismus und der Thermodynamik von primären und sekundären Aminen in der titankatalysierten intermolekularen Hydroaminoalkylierung



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