OPEN POSITIONS

There will be 12 open PhD positions available from July 1, 2021. Please send your application documents to recruitment-grk2376@rub.de

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Schematische Darstellung des Einschlusses von Molekülen in Koordinationskäfige

A1: Selective Recognition and Reactivity in Nano-Confinements

The aim of the project is to develop and refine tailor-made environments for selective guest recognition and chemical transformations within nano-sized, supramolecular self-assemblies. Following established assembly strategies, these nano-confinements are equipped with various functions in their "walls" such as non-covalent recognition sites, chiral elements and catalytic groups. A family of modular structures, featuring different sizes and functionalities, will form the basis to screen substrate uptake, conversion and product release. Optimization studies will focus on chemical stability, selectivity and reaction kinetics. Synthetic studies will be complemented by training in a wide range of analytical techniques such as UV/Vis-, fluorescence-, and NMR-spectroscopy, ion mobility mass spectrometry, isothermal titration calorimetry, cyclic voltammetry and X-ray crystallography.


Principal investigator: Guido Clever
Location: TU Dortmund

A2: Optical Activity in 0D–confined Spaces

The aim of the project is to understand the mechanism of chiral induction from chiral organic cage molecules to encapsulated guests. We study this important first step towards reactions in molecular cages using model systems such as chiral cryptands. Within the project, the focus is on the synthesis of these model systems and their spectroscopic characterization. Besides the design of novel supramolecular chiral cages compounds, we utilize solution-phase vibrational circular dichroism to characterize the stereochemistry of the cages and the host-guest complexes.


Principal investigator: Christian Merten
Location: Ruhr-Universität Bochum

A3: Confinement-Controlled Structure-Dynamics-Property Relationships in Supramolecular Cages

The aim of the project is to obtain an atomic-level understanding of the structural dynamics of the guest-host confinement, to map out the free energy landscape of host-guest binding, and to unravel the enthalpy and entropy contributions to the free energy. Methods include classical molecular dynamics (MD) simulations, free energy simulations, quantum chemical and hybrid QM/MM calculations, and polarisable force field MD simulations.



Principal investigator: Lars Schäfer
Location: Ruhr-Universität Bochum

A7: Reactive Molecules in Confinement – from Matrix Cages to Surface Molecules

Controlling the reactivity of short-lived intermediates is one of the main routes to increase the selectivity in chemical reactions. The aim of the project is to synthesize and characterize reactive species such as radicals, carbocations, carbenes, or nitrenes in confined environments and to study changes in their reactivity induced by the confinement. Confined spaces to be studied are matrix cages, porous polymeric materials, supramolecular containers, and surfaces. A variety of techniques will be used in this project: low-temperature and time-resolved spectroscopy, EPR, IR, and UV-vis spectroscopy, and synthesis of organic precursor molecules including isotopic labelling.


Principal investigator: Wolfram Sander
Location: Ruhr-Universität Bochum

B2/B3: Using 0D Confinement in Micelles to Tune Electrochemical Reactivites

We will study the effects of confining reactants on electrochemical reactions that are relevant for renewable energy technologies, such as the production of green hydrogen. This will be achieved by encapsulating the reacting redox molecules in micelles and varying the micelle size and wall-solute interaction. Novel electrochemical single entity experiments of individual micelle’s at microelectrodes will be used and complemented by classical ensemble studies pf micelles adsorbed on macroelectrodes by various electrochemical techniques, including cyclic voltammetry and rotating disc electrode experiments.
Additional characterization of the reactant-filled micelles will be done by atomic force microscopy, transmission electron microscopy and IR or NMR-spectroscopy, as well as by the many other techniques available at the other members of the GRK.


Principal investigator: Kristina Tschulik
Location: Ruhr-Universität Bochum

B4: Disentangling One- and Two-dimensional Confinement Effects from Wall Effects

The aim of the project is to determine the effect of the dimensionality of confinement onto elementary surface reactions and disentangle geometrical confinement effects from changes due to electronic alterations of the molecules on a fundamental level. Laser-induced photochemical reactions are studied on patterned surfaces (NaBr, AAO and rare gas layers) or within organic caged adsorbed on metal surface. The molecules comprise carbenes, phosphines, and phthalocyanines. Several scanning tunneling microscope techniques are applied, e.g. at low temperature in ultrahigh vacuum or with meV resolution, complemented by in-situ molecule deposition and laser activation as well as Low-temperature infrared spectroscopy under UHV conditions with sub-meV resolution.


Principal investigator: Karina Morgenstern
Location: Ruhr-Universität Bochum

Schematische Darstellung von Wassermolekülen zwischen FeS Mackinawit-Schichten

B5: Charge Carriers within Graphene Slit Pores: Toward Confinement Control

Electrochemical energy storage devices are playing a crucial role in the modern electricity-driven society. Using nanoconfined fluids in 2D and layered materials can control ion transport within such devices.

Very important charge carriers in water-containing such devices are the auto-protolysis products of water itself, i.e. the hydrated proton and hydrated hydroxide. Despite much effort, the dependence of their diffusive properties within the general framework of structural of Grotthuss-type diffusion is yet unknown. A major thrust of the PhD thesis will be to comprehensively simulate and analyze these processes using graphene-based slit pores of varying interlayer distances. Advanced ab initio molecular dynamics simulations will be used in a QM/MM framework to both, accurately and efficiently study these dynamical processes. Based on recent insight, intrinsic pressure effects as well as elevated temperatures will be considered being thermodynamic control parameters next to varying the interlayer width. At a later stage, other charge carriers, other confinement setups and external potential bias will be addressed.


Principal investigator: Dominik Marx
Location: Ruhr-Universität Bochum

B6: Characterization of the encapsulation process in nanocages by THz and dielectric spectroscopy


We want to investigate nanocages with internal cavities that serve as catalysts for host molecules. It turns out that the inner electric fields as well as the solvent phase facilitate the catalytic activity. The goal is now to shine light on the structure and dynamics of the solvent in a well-known supramolecular assembly at ambient conditions and quantify the thermodynamic properties, which are different to any known phase of water. Both the entropic unfavourable solvent configuration as well as the internal electric fields facilitate catalysis: Essentially, inside the supramolecular cage, are favouring the entrance of guest molecules. This process can be characterized by THz spectroscopy.


Principal investigator: Martina Havenith
Location: Ruhr-Universität Bochum