1. Physical Chemistry/Theoretical Chemistry
Leonhard Grill
Single-Molecule Chemistry
Scanning Probe Microscopy
METHODS
Single-Molecule Manipulation
Different stimuli: Chemical forces, Electric fields, electrons, light (photochemistry)
RESEARCH TOPICS
Assembly of molecules on surfaces
Non-covalent and covalent linking
Hierarchical growth by sequential linking
Identification of catalytic sites
Nano-machines and functional molecules
Manipulation of molecules with a mechanical function
Incorporation of “motor” units
Driving individual nano-machines by external stimuli
Single-molecule conductance
Measuring the current through single molecules by pulling
Correlation of the charge transport with the electronic structure
Controlling single molecular switches
Role of the atomic-scale environment on the switching process
Cooperativity effects in molecular assemblies
Controlling switching rates
in individual molecules
by single atoms
(Porphycene on a copper surface)
Nature Chemistry 6, 41 (2014)
Volker Ribitsch
Interface processes
RESEARCH TOPICS
METHODS
Self assembled nanostructures
Simulation of surface assembly and adsorption processes
Polymer and particle surface functionalization
Functional materials via surface functionalization, processes at the polymer / fluid interface
Assembly of surfactants, polymers & particles on surfaces
Non-covalent / electrostatic & hydrophobic interaction
Layer by layer coatings or monolayer coatings
Selective interaction for sensoric purposes
Protein and receptor immobilization
Co-adsorption of fluorescent dyes and nanoparticles
Physical and chemical surface modification
Plasma modification, self assembly
Chemical surface functionalization
2 and 3 dimensional structures
2 and 3 D printing, electro spinning, ink-jet coating
Materials:
Biopolymers (polysaccharides) matrices
Organic & inorganic nanoparticles, surfactants, dissolved polymers
Principle strategies of surface functionalization
Anton Huber
Polysaccharides
EXPERIMENTAL APPROACH
RESEARCH TOPICS
analytical separation techniques
SEC - aqueous Size-Exclusion Chromatography
AF4 - asymmetric flow Field Flow Fractionation
flow-through detection
mass/molar: DRI, UV/vis, fluorescence
polarizability: LALS / MALS
viscosity: specific / intrinsic viscosity
mass and molar distribution (D) profiles & fractions
molar mass (MWD) / degree of polymerization (dpD)
excluded volume (VeD) / packing density (ρeD)
translational diffusive coefficient (DTD)
Distribution & mean value analysis
Interaction qualities in aqueous systems
status of dissolution of polymeric and colloidal systems
influence of molecular and nano-structured level architecture
organization and stability of polymeric and colloidal systems upon specific (mechanical, thermal, chemical, ...) stress
Hardware & software
development and optimization of modules for flow-through multiple detection analyses setups
Polysaccharides in the Carbon Cycle
varieties of native and derivatized starches and fructans
varieties of different pre-gelatinized starches
metabolic mechanisms in biosynthesis, transformation and degradation of oligo- and polysaccharides
performance of complex systems
Alexander Sax
Computational Chemistry
METHODS
Wave function and Density Functional Quantum Chemistry
Geometric structure of molecular systems
Stabilization energy
Spectroscopic properties
Reaction mechanism
Single molecule and bulk properties
Molecular Dynamics
RESEARCH TOPICS
Adsorption of molecules on surfaces
Hydrogen bonding
Non-covalent interaction
Empirical dispersion correction
Symmetry adapted perturbation theory
Non-metallic surfaces
Analysis of all interaction contributions
Role of dispersion energy in hydrogen bonded systems
Geometric structure of hydrogen bonded systems
Structure of the liquid phase at solid/liquid interfaces
Adsorption from solution at surfaces
Interface forces
Orthogonal Valence Bond Theory
Interface properties
Valence bond interpretation of CASSACF wave functions
Creation of localized fragment orbitals
Charge and spin rearrangements in chemical reactions
Diabatic states
Interaction contributions in the t-butanol dimer
Chemistry – A European Journal, 20, (2014) 2292
A. Daniel Boese
Quantum Chemistry
METHODS
Gas Phase: Quantum Chemistry
Condensed Phase: Periodic Boundary Conditions
RESEARCH TOPICS
Density Functional Theory (DFT)
High-Accuracy Quantum Chemistry
Assessment and Development of new Functionals
Van-der-Waals Functionals
Range-Separated Schemes
Exchange-Correlation Potentials
Intermolecular Interactions
Extrapolation Methods
Enthalpies of Formation
Molecule-Surface Interactions
Molecular Crystals
Fragment-based Methods
Density Embedding Schemes
Force Fields
QM:QM and QM:MM Development
Crystal Growth
Polymorphism
Gas Hydrates
Organic Hydrates
BrCO2-
CO2CO2-
ClCO2-
ICO2-
73 cm-1
78 cm-1
82 cm-1
84 cm-1
CO2-
133 cm-1
CO2
124 cm-1
FCO2-
AgCO2-
AuCO2-
146 cm-1
75 cm-1
325 cm-1
CuCO2-
AlCO2-
461 cm-1