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Professor Dr. Guntram Rauhut

Address Universität Stuttgart
Fakultät 3: Chemie
Institut für Theoretische Chemie
Pfaffenwaldring 55
70569 Stuttgart

Projects

As Applicant
- Current projects
  - Calculation of rovibrational line intensities within vibrational configuration interaction (VCI) theory (Research Grants)
  - Quantum chemical rovibrational characterization of astrochemically relevant complex organic molecules (Research Grants)
  - Advanced concepts in theoretical high-resolution rovibrational spectroscopy (Research Grants)
- Completed projects
  - Theoretische Chemie (Heisenberg Fellowships)
  - Characterization of fused transition states in heterocyclic reaction mechanisms by quantum chemical methods (Research Grants)
  - Berechnung von Schwingungsspektren molekularer Cluster mit Hilfe des VSCF/VCI Verfahrens. (Research Grants)
  - Gezielte Variation statischer und dynamischer Eigenschaften von Doppelprotonentransferreaktionen mit plateauartigen Energieprofilen (Research Grants)
  - Entwicklung und Multikonfigurationsverfahren zur variationellen Berechnung molekularer Schwingungsspektren (Research Grants)
  - Development of multireference vibration correlation methods (Research Grants)
  - Accurate calculation of Franck-Condon factors for molecules with strongly anharmonic potentials (Research Grants)
  - Advanced concepts within the automated generation of multi-dimensional potential energy surfaces (Research Grants)
  - Development of time-independent eigenstate-free methods for calculating vibronic spectra beyond the harmonic approximation (Research Grants)
  - Advanced concepts in vibrational configuration interaction theory (VCI) (Research Grants)
  - Development of an incremental configuration-selective VCI program (Research Grants)
As Project Head
- Completed projects
  - Berechnung von Reaktionspfaden und Charakterisierung reaktiver Zwischenstufen in katalytischen Oxidationen (Collaborative Research Centres)

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