Friedrich-Alexander-Universität Erlangen-Nürnberg
Computer-Chemie-Centrum (CCC)
Address
Nägelsbachstraße 25
91052 Erlangen
Deutschland
GERiT
This institution in GERiT
91052 Erlangen
Projects
Research Grants
Current projects
Carrier Multiplication: Switching Singlet Fission Through Molecular Design of Pentacene Dimers - TwoforOne2.0
(Applicant
Guldi, Dirk M.
)
Chemistry of Ammonothermal Synthesis and Novel Nitrides
(Applicants
Niewa, Rainer
;
Sindlinger, Christian
;
Zahn, Dirk
)
Electronic metal support interaction in electrolytes
(Applicant
Lykhach, Ph.D., Yaroslava
)
Fundamental multiscale investigations for improved service life calculation of solid lubricated rolling bearings in vacuum
(Applicants
Merle, Benoit
;
Meyer, Bernd
;
Tremmel, Stephan
)
Completed projects
Änderung der Barrieren von Ringschlussreaktionen in radical clocks durch Komplexierung mit Metallionen oder durch elektrische Felder
(Applicant
Clark, Timothy
)
A scale-bridging Simulation Approach to an atomistic Understanding of Apatite-Protein Composites: Nucleation Mechanisms, Structure and Mechanical Properties
(Applicant
Zahn, Dirk
)
Atomistic modeling and simulation of nanocomposite thin films
(Applicants
Meyer, Bernd
;
Mrovec, Matous
)
Bulk and Surface Properties of New Materials for Solid Oxide Fuel Cell Electrodes
(Applicant
Meyer, Bernd
)
Ein neues SCRF-Verfahren für die semiempirische MO-Theorie
(Applicant
Clark, Timothy
)
Molecular mechanisms involved in the modulation of ion channels of the ENaC/Degenerin family by amphiphilic substances
(Applicant
Härteis, Silke
)
Molecular Modelling based design of ligand shells to functionalize magnetic nanoparticles for the removal of heavy metal pollutants from water.
(Applicant
Zahn, Dirk
)
Molecular Simulation of acid-induced crystal dissociation
(Applicant
Zahn, Dirk
)
Neuartige Strukturen und Eigenschaften von Metallkomplexen mit phosphororganischen Pi-Liganden
(Applicant
Zenneck, Ulrich
)
Parametrisierung von AM1* für Übergangsmetalle
(Applicant
Clark, Timothy
)
Semiempirische MO-Berechnungen zu den Wirkungsmodi von zweikernigen Zink-Hydrolasen
(Applicant
Clark, Timothy
)
Priority Programmes
Current projects
Tuning piezo- and ferroelectric properties of III-nitrides by alloying with metal nitrides – crystallization from N2- and NH3-based solutions and gas phases guided by atomistic sim-ulations (PiezoTUNE)
(Applicants
Schimmel, Saskia
;
Zahn, Dirk
)
Completed projects
A concerted approach for a better understanding and control of the polymorphism of benzamide molecular crystals - synthesis as well as experimental and theoretical characterisation
(Applicants
Breu, Josef
;
Senker, Jürgen
;
Zahn, Dirk
)
Chiral mono- and bifunctional organic catalysts: A joint experimental-theoretical approach to asymmetric organic synthesis
(Applicants
Clark, Timothy
;
Tsogoeva, Svetlana
)
Client-Server-Strategien zur interaktiven Informationsvisualisierung und Analyse von multidimensionalen, umfangreichen Datensätzen zur chemischen Reaktivität aus Reaktionsdatenbanken
(Applicant
Ihlenfeldt, Wolf-Dietrich
)
Electroactive MOF Networks
(Applicants
Bein, Thomas
;
Clark, Timothy
;
Medina-Tautz, Dana-Dina
)
Fundamental multiscale investigations for improved calculation of the service life of solid lubricated rolling bearings
(Applicants
Merle, Benoit
;
Meyer, Bernd
;
Tremmel, Stephan
)
Intra- versus intermolecular forces: the influence of solute-solvent interactions on the structure and properties of extended molecules
(Applicant
Imhof, Petra
)
Investigations on self-organization and nucleation of meta-stable bismuth oxide polymorphs
(Applicants
Mehring, Michael
;
Schalley, Christoph A.
;
Stock, Norbert
;
Zahn, Dirk
)
Multifunctional Layered Magnetite Composites
(Applicants
Cölfen, Helmut
;
Faivre, Damien
;
Pipich, Vitaliy
;
Zahn, Dirk
)
Non-equilibrium phases during the early growth of crystals - an ultrafast in-situ SAXS, -WAXS, and -PDF analysis
(Applicants
Magerl, Andreas
;
Weihrich, Richard
;
Zahn, Dirk
)
Heisenberg Fellowships
Completed projects
Molekulardynamische Simulationen zur Untersuchung von komplexen Reaktionsmechanismen, Kristallisationsprozessen und Phasenübergängen
(Applicant
Zahn, Dirk
)
Collaborative Research Centres
Current projects
Excited-state phenomena: Unraveling structure-property relationships across dimensions
(Project Head
Müller, Carolin
)
Understanding and tailoring the nucleation and growth of 2D semiconductors by molecular dynamics simulations
(Project Head
Zahn, Dirk
)
Completed projects
Berechnung von STM-Abbildungen und Untersuchung der Struktur-Aktivitätsbeziehung der CO2-Hydrierung auf Cu/ZnO
(Project Head
Meyer, Bernd
)
Large Scale Simulations on Carbon Allotropes
(Project Heads
Clark, Timothy
;
Meyer, Bernd
)
Molecular dynamics simulations of SCALMS, SCILL and SILP: Specific interactions, cooperative effects, self-organisation, and catalytic mechanisms
(Project Head
Zahn, Dirk
)
Molecular Modelling an TetR-Varianten
(Project Head
Clark, Timothy
)
Theoretical Studies on Electron-Transfer Catalysis
(Project Head
Clark, Timothy
)
Research data and software
Completed projects
Symposium "Neue Wege in der Chemieinformation": Cyberinfrastructure in Chemistry, Information and Education: New Emerging Technologies.
(Applicant
Fels, Gregor
)
Research Units
Completed projects
FOR 1878: funCOS - Functional Molecular Structures on Complex Oxide Surfaces
(Spokesperson
Libuda, Jörg
)
Theory
(Applicants
Görling, Andreas
;
Meyer, Bernd
)
Emmy Noether Independent Junior Research Groups
Completed projects
Formation of Liquid-condensed mineral phases and the mechanisms of the PILP process: potential for a new morphosynthetic route to nanocomposite materials
(Applicant
Wolf, Stephan E.
)
Research Training Groups
Current projects
GRK 2423: Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics
(Spokesperson
Steinmann, Paul
)
Completed projects
GRK 312: Homogenous and Heterogenous Electron Transfer
(Spokesperson
Nickel, Ulrich
)
GRK 805: Protein-Protein Interactions in Signal Transduction
(Spokesperson
Hillen, Wolfgang
)
GRK 1910: Medicinal Chemistry of Selective GPCR Ligands
(Spokesperson
Gmeiner, Peter
)
International Research Training Groups
Current projects
GRK 2495: Energy Conversion Systems: From Materials to Devices
(Spokesperson
Webber, Kyle Grant
)
Clusters of Excellence
Completed projects
EXC 315: Engineering of Advanced Materials - Hierarchical Structure Formation for Functional Devices
(Spokesperson
Peukert, Wolfgang
)
