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Institution
Rheinische Friedrich-Wilhelms-Universität Bonn
Clausius-Institut für Physikalische und Theoretische Chemie
Mulliken Center for Theoretical Chemistry
Address
Beringstraße 4
53115 Bonn
Deutschland
GERiT
This institution in GERiT
53115 Bonn
Projects
Research Grants
Current projects
Main Group Metal Mediated Hydrogenation Reactions and Catalysis
(Applicant
Grimme, Stefan
)
NSF-DFG Echem: Synergistic Experimental and Computational Approaches to Designing Electrocatalysts with Proton-Responsive Ligand Architecture
(Applicant
Grimme, Stefan
)
Quantum Chemical Calculation of Mass Spectrometry via Automated Transition State Search
(Applicant
Grimme, Stefan
)
Completed projects
A Modular Approach to Multi-responsive Surfactant/peptide (SP) and Surfactant/peptide/nanoparticle (SPN) Hybrid Materials
(Applicant
Kirchner, Barbara
)
Bereitstellung der R-Matrix-Methode für Elektronenstreuung an mehratomigen Molekülen zur routinemäßigen Anwendung
(Applicant
Nestmann, Bernd M.
)
Cohesion in Coordination Chemistry
(Applicant
Grimme, Stefan
)
Control and quantification of interchromophoric coupling in single-molecule defined shape-persistent oligomers
(Applicants
Grimme, Stefan
;
Höger, Sigurd
;
Lupton, John
;
Vogelsang, Jan
)
Deep Eutectic Solvents: Solvent, water, and first steps of reactions involving biomass
(Applicant
Kirchner, Barbara
)
Development of Dual Transition Metal Activation for Methane and Carbon Dioxide and further Processing to Carbamate Formation
(Applicant
Kirchner, Barbara
)
First Principles Calculation of Electron Impact Mass Spectrometry of Molecules
(Applicant
Grimme, Stefan
)
Frustrated Lewis Pair catalyzed cycloisomerization initiated by hydride abstraction
(Applicant
Paradies, Jan
)
Geometry optimization of electronically excited molecular states using multi-reference configuration interaction (MR-CI)methods
(Applicant
Peyerimhoff, Sigrid
)
Investigations on Heat-Transfer Fluids by means of Computer Simulations: Fokus on Ionic Liquids and Ionanofluids
(Applicant
Römer, Frank
)
Quantenchemisches Ligand-Protein-Docking mit dispersionskorrigierten Dichtefunktionalmethoden in einer weltweit verteilten Rechenumgebung
(Applicant
Antony, Jens
)
Stochastic simulation of chemically activated unimolecular reactions using quantum chemically computed parameters
(Applicant
Peyerimhoff, Sigrid
)
Sustainable Transitions -Metal Catalysts for Radical Reactions
(Applicant
Gansäuer, Andreas
)
Theoretical studies of nonlinear optical properties of fluorescent proteins by novel low-cost quantum chemistry methods
(Applicant
Grimme, Stefan
)
Theoretische Untersuchung der Anionensubstitution und Leitfähigkeit von Mayenit
(Applicant
Bredow, Thomas
)
Transport and reaction properties of new Bor-hydride-hydrate-oxide sodalites
(Applicants
Bredow, Thomas
;
Rüscher, Claus Henning
)
Understanding and development of molecular machines on a microscopic level
(Applicant
Kirchner, Barbara
)
Understanding mixtures of complicated liquids from theoretical studies
(Applicant
Kirchner, Barbara
)
Untersuchung reaktiver Stöße zwischen Elektronen und mehratomigen Molekülen im R-Matrix-Formalismus
(Applicant
Nestmann, Bernd M.
)
Priority Programmes
Current projects
Quantum Chemical Molecular Representations for Machine Learning
(Applicant
Grimme, Stefan
)
Completed projects
Calculation to study reactions and impurities in ionic liquids as well as the gas phase behavior and thermal stability
(Applicant
Kirchner, Barbara
)
Experimental Electron Density in Unusually Structured Organometallic Compounds
(Applicants
Erker, Gerhard
;
Grimme, Stefan
)
Ferrites for photoelectrochemical water splitting
(Applicants
Bahnemann, Detlef
;
Bredow, Thomas
;
Wark, Michael
)
Ionic Liquids in the Synthesis and Tuning of Porous Materials: Knowledge-based Design of Properties Using a Combined Experimental and Theoretical Approach
(Applicants
Kirchner, Barbara
;
Stark, Annegret
)
Low-temperature Synthesis of Thermoelectric Materials by Thermal Decomposition of Tailor-made Precursors in Ionic Liquids
(Applicants
Reith, Heiko
;
Schulz, Stephan
)
Modeling of London Dispersion Interactions in Molecular Chemistry
(Applicant
Grimme, Stefan
)
Quantenchemische und molekulardynamische Simulation der Bildung und Wanderung von Defekten in Zirkondioxid
(Applicant
Bredow, Thomas
)
Stabilization of encounter complexes of intermolecular frustrated Lewis pairs by dispersion energy donors
(Applicant
Paradies, Jan
)
Synthesis, characterization and theoretical description of metastable transition metal oxides and oxide nitrides
(Applicants
Bredow, Thomas
;
Dronskowski, Richard
;
Lerch, Martin
;
Ressler, Thorsten
)
Understanding solution based syntheses of inorganic materials in ionic liquids: Peering into the reaction mechanism from birth to age
(Applicants
Kirchner, Barbara
;
Smarsly, Bernd
)
Research Units
Completed projects
Diffusion pathways and activation energies in crystalline lithium ion conductors
(Applicants
Bredow, Thomas
;
Lerch, Martin
)
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
(Applicant
Grimme, Stefan
)
Collaborative Research Centres
Current projects
Integrating HPC-simulations with Data-Analysis for Structure Formation in Chemistry
(Project Heads
Kirchner, Barbara
;
Mutzel, Petra
;
Suarez, Estela
)
Modern Monte Carlo Approaches with Machine Learning Potentials for Material Science Applications
(Project Heads
Griebel, Michael
;
Kirchner, Barbara
;
Urbach, Carsten
)
Uncertainty Quantification in Computational Chemistry
(Project Heads
Dölz, Jürgen
;
Kirchner, Barbara
)
Completed projects
Density functional theory methods for strongly correlated electronic systems
(Project Head
Grimme, Stefan
)
Modifikation molekularer Eigenschaften durch Adsorption an Oberflächen
(Project Head
Bredow, Thomas
)
Quantenchemische Untersuchung zur Templatsteuerung in Molekülen
(Project Head
Peyerimhoff, Sigrid
)
Quanten-Monte-Carlo Methoden zur Lösung der elektronischen Schrödinger- Gleichung
(Project Head
Grimme, Stefan
)
Quanten-Monte-Carlo Methoden zur Lösung der elektronischen Schrödinger-Gleichung
(Project Head
Grimme, Stefan
)
Solvent effects and dynamics of spin centers
(Project Head
Kirchner, Barbara
)
Templateffekte in Lösungsmitteln und unter Zwangsbedingungen
(Project Head
Kirchner, Barbara
)
Theoretical methods for the investigation of long-range charge and spin transfer in excited states of large systems
(Project Head
Bredow, Thomas
)
Theoretische Modellierung von intra- und intermolekularen Orientierungsphänomenen
(Project Heads
Grimme, Stefan
;
Würthwein, Ernst-Ulrich
)
Theoretische Modellierung von intra- und intermolekularen Orientierungsphänomenen
(Project Head
Grimme, Stefan
)
Theory and quantum-chemical modeling of open-shell systems (computational chemistry)
(Project Heads
Bredow, Thomas
;
Grimme, Stefan
)
Research Fellowships
Completed projects
Solvatationseffekte chemischer Phänomene mittels Car-Parrinello Molekulardynamik
(Applicant
Kirchner, Barbara
)
Major Research Instrumentation
Completed projects
Compute Cluster mit 120 Nodes mit je 20 Kernen und einem Headnode
Computer-Cluster mit 45 Knoten
International Research Training Groups
Completed projects
GRK 673: Template Directed Chemical Synthesis
(Spokesperson
Hahn, F. Ekkehardt
)
GRK 1444: Generation of Supramolecular Functional Cavities - Container Molecules, Macrocycles and Related Compounds
(Spokesperson
Uhl, Werner
)
Research Training Groups
Current projects
GRK 2591: Template-designed organic electronics (TIDE)
(Spokesperson
Meerholz, Klaus
)
Graduate Schools
Completed projects
GSC 185: Leipzig School of Natural Sciences - Building with Molecules and Nano-objects (BuildMoNa)
(Spokesperson
Hey-Hawkins, Evamarie
)
Additional Information
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