Project Details

Professor Dr. Stefan Grimme

Address Rheinische Friedrich-Wilhelms-Universität Bonn
Clausius-Institut für Physikalische und Theoretische Chemie
Mulliken Center for Theoretical Chemistry
Beringstraße 4
53115 Bonn

Projects

As Applicant
- Current projects
  - NSF-DFG Echem: Synergistic Experimental and Computational Approaches to Designing Electrocatalysts with Proton-Responsive Ligand Architecture (Research Grants)
  - Main Group Metal Mediated Hydrogenation Reactions and Catalysis (Research Grants)
  - Quantum Chemical Molecular Representations for Machine Learning (Priority Programmes)
  - Quantum Chemical Calculation of Mass Spectrometry via Automated Transition State Search (Research Grants)
  - Mechanistic Studies of Heterobimetallic Complexes for Organometallic Catalysis (Research Grants)
- Completed projects
  - Experimental Electron Density in Unusually Structured Organometallic Compounds (Priority Programmes)
  - Quantum mechanical investigations of the thermodynamic and kinetic properties of H2-activating chemical systems with accurate first-principles wave-function and density based computational methods (Research Units)
  - Cohesion in Coordination Chemistry (Research Grants)
  - Control and quantification of interchromophoric coupling in single-molecule defined shape-persistent oligomers (Research Grants)
  - Modeling of London Dispersion Interactions in Molecular Chemistry (Priority Programmes)
  - First Principles Calculation of Electron Impact Mass Spectrometry of Molecules (Research Grants)
  - Theoretical studies of nonlinear optical properties of fluorescent proteins by novel low-cost quantum chemistry methods (Research Grants)
As Leader
- Completed projects
  - Compute Cluster mit 120 Nodes mit je 20 Kernen und einem Headnode (Major Research Instrumentation)
As Participating Researcher
- Current projects
  - GRK 2591: Template-designed organic electronics (TIDE) (Research Training Groups)
- Completed projects
  - GRK 673: Template Directed Chemical Synthesis (International Research Training Groups)
  - GRK 1444: Generation of Supramolecular Functional Cavities - Container Molecules, Macrocycles and Related Compounds (International Research Training Groups)
As Project Head
- Completed projects
  - Quanten-Monte-Carlo Methoden zur Lösung der elektronischen Schrödinger-Gleichung (Collaborative Research Centres)
  - Theoretische Modellierung von intra- und intermolekularen Orientierungsphänomenen (Collaborative Research Centres)
  - Quanten-Monte-Carlo Methoden zur Lösung der elektronischen Schrödinger- Gleichung (Collaborative Research Centres)
  - Theoretische Modellierung von intra- und intermolekularen Orientierungsphänomenen (Collaborative Research Centres)
  - Density functional theory methods for strongly correlated electronic systems (Collaborative Research Centres)
  - Theory and quantum-chemical modeling of open-shell systems (computational chemistry) (Collaborative Research Centres)
As Participating Person
- Completed projects
  - Quantenchemisches Ligand-Protein-Docking mit dispersionskorrigierten Dichtefunktionalmethoden in einer weltweit verteilten Rechenumgebung (Research Grants)
  - Sustainable Transitions -Metal Catalysts for Radical Reactions (Research Grants)
As Cooperation Partner
- Completed projects
  - Stabilization of encounter complexes of intermolecular frustrated Lewis pairs by dispersion energy donors (Priority Programmes)
  - Frustrated Lewis Pair catalyzed cycloisomerization initiated by hydride abstraction (Research Grants)

As Prizewinner
- Gottfried Wilhelm Leibniz-Programm 2015

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Professor Dr. Stefan Grimme

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Professor Dr. Stefan Grimme

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