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