Project Details

Professor Dr. Martin Kaupp

Address Technische Universität Berlin
Institut für Chemie
Arbeitsgruppe Theoretische Chemie - Quantenchemie
Straße des 17. Juni 135
10623 Berlin

Projects

As Applicant
- Current projects
  - Development, evaluation, and application of improved DFT methods to predict NMR parameters (Research Grants)
  - Development of density functionals based on the exact-exchange energy density for wide application in chemistry, biophysics, and material sciences (Research Grants)
- Completed projects
  - Development and application of relativistic density functional methods for the quantum chemical calculation and interpretation of EPR parameters (Priority Programmes)
  - Relativistic quantum chemical calculations of NMR parameters for heavy-element compounds (Research Grants)
  - Development and implementation of modern density functional methods for property calculations (Priority Programmes)
  - Quantum chemical studies of electronic structure and magnetic properties: Zero-field splittings and paramagnetic NMR chemical shifts in molecular magnetism (Priority Programmes)
  - Development and implementation of modern density functional methods for property calculations (Priority Programmes)
  - Analysis of charge distributions in polar metal-ligand bonds (Priority Programmes)
  - Quantum chemical studies of electronic structure and electron paramagnetic resonance parameters of multinuclear manganese complexes: modelling the water-oxidizing cluster of photosystem II (Research Grants)
  - Quantum-chemical studies of electron transfer and spectroscopy of mixed-valence systems (Research Grants)
As Participating Researcher
- Current projects
  - EXC 2008: UniSysCat (Clusters of Excellence (ExStra))
- Completed projects
  - GRK 690: Charge Density: Theory and Experiment (Research Training Groups)
  - GRK 448: Modern magnetic resonance type methods in materials science (Research Training Groups)
  - GRK 1221: Control of the Electronic Properties of Aggregated Pi-conjugated Molecules (Research Training Groups)
  - EXC 314: Unifying Concepts in Catalysis (Clusters of Excellence)
As Project Head
- Current projects
  - Quantum Chemical Studies of Fluorine-Specific Interactions: Binding Analyses, Advanced Solvent Models, and Spectroscopic Properties. (Collaborative Research Centres)
- Completed projects
  - Systematic quantum-chemical studies of formation and water reactivity of molecular model oxide clusters (Collaborative Research Centres)

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Professor Dr. Martin Kaupp

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Professor Dr. Martin Kaupp

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