Technische Universität Berlin
Institut für Chemie
Arbeitsgruppe Theoretische Chemie - Quantenchemie
Address
Straße des 17. Juni 135
10623 Berlin
Deutschland
GERiT
This institution in GERiT
10623 Berlin
Projects
Research Grants
Current projects
Development, evaluation, and application of improved DFT methods to predict NMR parameters
(Applicant
Kaupp, Martin
)
Development of density functionals based on the exact-exchange energy density for wide application in chemistry, biophysics, and material sciences
(Applicant
Kaupp, Martin
)
Completed projects
Quantum chemical studies of electronic structure and electron paramagnetic resonance parameters of multinuclear manganese complexes: modelling the water-oxidizing cluster of photosystem II
(Applicant
Kaupp, Martin
)
Quantum-chemical studies of electron transfer and spectroscopy of mixed-valence systems
(Applicant
Kaupp, Martin
)
Relativistic quantum chemical calculations of NMR parameters for heavy-element compounds
(Applicant
Kaupp, Martin
)
Priority Programmes
Completed projects
Analysis of charge distributions in polar metal-ligand bonds
(Applicant
Kaupp, Martin
)
Development and application of relativistic density functional methods for the quantum chemical calculation and interpretation of EPR parameters
(Applicant
Kaupp, Martin
)
Development and implementation of modern density functional methods for property calculations
(Applicant
Kaupp, Martin
)
Development and implementation of modern density functional methods for property calculations
(Applicant
Kaupp, Martin
)
Quantum chemical studies of electronic structure and magnetic properties: Zero-field splittings and paramagnetic NMR chemical shifts in molecular magnetism
(Applicant
Kaupp, Martin
)
Collaborative Research Centres
Current projects
Quantum Chemical Studies of Fluorine-Specific Interactions: Binding Analyses, Advanced Solvent Models, and Spectroscopic Properties.
(Project Head
Kaupp, Martin
)
Completed projects
Systematic quantum-chemical studies of formation and water reactivity of molecular model oxide clusters
(Project Head
Kaupp, Martin
)
Research Training Groups
Completed projects
GRK 448: Modern magnetic resonance type methods in materials science
(Spokesperson
Roduner, Emil
)
GRK 690: Charge Density: Theory and Experiment
(Spokesperson
Engels, Bernd
)
GRK 1221: Control of the Electronic Properties of Aggregated Pi-conjugated Molecules
(Spokesperson
Engels, Bernd
)
Clusters of Excellence
Completed projects
EXC 314: Unifying Concepts in Catalysis
(Spokesperson
Drieß, Matthias
)
Clusters of Excellence (ExStra)
Current projects
EXC 2008: UniSysCat
(Spokespersons
Dobbek, Holger
;
Drieß, Matthias
;
Mroginski, Ph.D., Maria Andrea
;
Rappsilber, Juri
;
Thomas, Arne
)
