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Institution
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Abteilung Theorie
Address
Faradayweg 4 - 6
14195 Berlin
Deutschland
GERiT
This institution in GERiT
14195 Berlin
Projects
Priority Programmes
Current projects
AI-Empowered Universal Workflow for Molecular Design of Performant Photoswitches
(Applicants
Hecht, Stefan
;
Reuter, Karsten
)
Completed projects
Ab initio-Beschreibung der Reaktionskinetik an Realstrukturen der heterogenen Katalyse
(Applicant
Reuter, Karsten
)
Lead-free Double Perovskite Materials for Photovoltaic Applications
(Applicants
Bein, Thomas
;
Dyakonov, Vladimir
;
Reuter, Karsten
)
Redox-Active Metal-Organic Frameworks: Novel Entatic State Catalysts?
(Applicants
Reuter, Karsten
;
Volkmer, Dirk
)
Structural Evolution of a High-Temperature Oxygen Evolution Catalyst under Transient Working Conditions
(Applicants
Eichel, Rüdiger-A.
;
Lunkenbein, Thomas
;
Scheurer, Christoph
)
Transient High-Temperature Oxygen Evolution Reaction
(Applicants
Eichel, Rüdiger-A.
;
Reuter, Karsten
;
Schlögl, Robert
)
Independent Junior Research Groups
Completed projects
Entwicklung theoretischer Methoden zur Beschreibung mehrdimensionaler Kurzzeitspektroskopie und deren Anwendung zum Entwurf neuer Pulssequenzen für die schwingungsspektroskopische Untersuchung von Biopolymeren
(Applicant
Scheurer, Christoph
)
Research Fellowships
Completed projects
Adsorbatphasen und Reaktionskinetik auf oxidierten Katalysatoroberflächen
(Applicant
Reuter, Karsten
)
Phase Stability and Thermal Transport in Yttria-Stabilized Zirconia: A Challenge for First-Principles Theory
(Applicant
Carbogno, Christian
)
Research Units
Completed projects
First-Principles Statistical Mechanics Studies of Doped Silicon Clusters: From Isolated Cages to Clusters in Complex Environments
(Applicant
Reuter, Karsten
)
The molecular basis of VWF mechano-sensoring: Structure and interactions of VWF domains as the basis for regulation and aggregation
(Applicant
Gräter, Frauke
)
Research Grants
Current projects
Atomistic-Continuum Coupling for Heterogeneous Catalysis by a Reduced Basis Approach and Multilevel On-the-fly Sparse Grid Interpolation
(Applicants
Matera, Sebastian
;
Merdon, Christian
)
Completed projects
Ab initio description of non-adiabatic effects in dissociative adsorption at surfaces
(Applicant
Reuter, Karsten
)
Ab initio description of the isomerization dynamics of surface-adsorbed molecular switches
(Applicant
Reuter, Karsten
)
Ab initio molecular dynamics approach to adsorption processes of complex molecules
(Applicants
Groß, Axel
;
Reuter, Karsten
)
Facilitating the Rational Design of Active Sites for the Oxygen Evolution Reaction on 3d Transition Metal Oxide Catalysts
(Applicant
Reuter, Karsten
)
First-principles approach to in-situ model catalyst studies
(Applicant
Reuter, Karsten
)
First-principles kinetic modeling for solar hydrogen production
(Applicant
Reuter, Karsten
)
Hands-On Workshop: Density functional theory and beyond - concepts and applications
(Applicant
Blum, Volker
)
International Collaboration in Chemistry: First Principles Multi-Lattice Kinetic Monte Carlo Simulations of NOx Storage Reduction Catalysts
(Applicant
Reuter, Karsten
)
Molecular and multiscale modelling of the dissolution of active pharmaceutical ingredients
(Applicants
Briesen, Heiko
;
Reuter, Karsten
)
Multi-scale modeling of electrochemical interfaces: New methods and applications to RuO2 surfaces
(Applicants
Opalka, Daniel
;
Reuter, Karsten
)
Scaling-relation based kinetic Monte Carlo modeling of higher alcohol synthesis
(Applicant
Reuter, Karsten
)
Theoretical Investigation of Photo-Electro-Catalysis Beyond Proton-Coupled Electron Transfer
(Applicant
Oberhofer, Harald
)
Theoretical Investigation of Spin-Dependent Transport from Adsorbates to Magnetic Substrates
(Applicant
Reuter, Karsten
)
Transition Metal Carbides for Electrochemical CO2 Reduction
(Applicant
Reuter, Karsten
)
Collaborative Research Centres
Completed projects
Ab initio Berechnungen zur Wachstumskinetik von Quantenpunkten
(Project Heads
Kratzer, Peter
;
Scheffler, Matthias
)
Ab-initio-Clustermodelle zur Struktur, Reaktivität und Spektroskopie an komplexen Vanadium- und Molybdänoxidoberflächen
(Project Head
Hermann, Klaus
)
Ab initio Rechnungen zur Wachstumskinetik von niederdimensionalen Strukturen auf Gruppe III-Nitridhalbleitern
(Project Heads
Neugebauer, Jörg
;
Scheffler, Matthias
)
Ab initio Untersuchungen zur Funktionalität molekularer Schalter auf Oberflächen
(Project Heads
Reuter, Karsten
;
Scheffler, Matthias
)
Adsorption, Diffusion, Wachstum und Spinpolarisation von Mn auf Si(001) und GaAs(001)
(Project Heads
Fumagalli, Paul
;
Paggel, Jens Jochen Eckard
;
Scheffler, Matthias
)
First-principles characterization of hybrid inorganic/organic interfaces
(Project Heads
Rinke, Patrick
;
Scheffler, Matthias
)
Van-der-Waals effects on dynamics and THz spectroscopy of HIOS
(Project Heads
Scheffler, Matthias
;
Tkatchenko, Alexandre
)
Clusters of Excellence
Completed projects
EXC 314: Unifying Concepts in Catalysis
(Spokesperson
Drieß, Matthias
)
Clusters of Excellence (ExStra)
Current projects
EXC 2089: e-conversion
(Spokespersons
Bein, Thomas
;
Heiz, Ulrich
;
Reuter, Karsten
)
NFDI technical and methodological consortia
Current projects
FAIRmat – FAIR Data Infrastructure for Condensed-Matter Physics and the Chemical Physics of Solids
(Spokesperson
Draxl, Claudia
)
NFDI4Chem – Chemistry Consortium in the NFDI
(Spokesperson
Steinbeck, Christoph
)
NFDI4DS - NFDI for Data Science and Artificial Intelligence
(Spokesperson
Schimmler, Sonja
)
Additional Information
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