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Professor Dr. Frank Neese

Address Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1
45470 Mülheim

Projects

As Applicant
- Current projects
  - Spectroscopic and Theoretical Elucidation of Oxygen-Activating Transition Metal Centers – Developing Magnetic Raman Spectroscopy as a new Experimental Method (Research Units)
- Completed projects
  - Elektronische Struktur und Reaktivität von bakteriellen Metallproteinen - Spektroskopische, kinetische und quantenchemische Studien (Research Grants)
  - Magnetic Circular Dichroism and Theoretical Studies in Molecular Magnetism (Priority Programmes)
  - Calculation of zero-field splitting parameters by density functional theory and ab-initio methods (Research Grants)
  - Mechanistic insights into C-H bond activation in mononuclear non-heme iron enzymes from a combination of experiment and quantum chemistry (Research Grants)
  - Quantum chemical studies on the spectroscopic and reactive properties of short lived intermediates in selected anaerobic enzymes (Priority Programmes)
  - Development of efficient ab initio methods for the accurate prediction of EPR parameters in large molecules (Priority Programmes)
  - Quantifying London dispersion effects through novel local correlation techniques (Priority Programmes)
  - Iron-sulfur cluster electronic structural evolution and its contribution to diverse functionality (Priority Programmes)
As Leader
- Completed projects
  - Cluster aus 12 SMP Servern (Major Research Instrumentation)
As Participating Researcher
- Current projects
  - EXC 2033: RESOLV (Ruhr Explores Solvation) (Clusters of Excellence (ExStra))
  - EXC 2089: e-conversion (Clusters of Excellence (ExStra))
As Project Head
- Current projects
  - Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Catalytic Oxidation Conditions (CRC/Transregios)
  - Automatic Generation of Highly Optimized Computer Code for Complex Many-Body Algorithms on High-Performance Computing Platforms (Collaborative Research Centres)
  - Hybrid Approaches to Quantum Many-Body Systems (Collaborative Research Centres)
- Completed projects
  - Dichtefunktional und Hartree-Fock basierte Berechnung der Nullfeldaufspaltung in großen Molekülen (Collaborative Research Centres)
  - Derivation and implementation of efficient new multireference ab initio methods for the treatment of spin centers (Collaborative Research Centres)
  - Theoretische Modellierung von Übergangsmetall-vermittelten Templateffekten (Collaborative Research Centres)
  - Templateigeschaften von Nucleinsäuren und verwandten Systemen (Collaborative Research Centres)
As Co-Investigator
- Current projects
  - Quantum mechanical tools for the prediction of the excited state properties of molecular multi-spin systems (Research Grants)

As Prizewinner
- Gottfried Wilhelm Leibniz-Programm 2010

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