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Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...
The peculiar chemical properties of metal-based drugs impart innovative pharmacological profiles to this class of therapeutic and diagnostic agents, most likely in relation to novel molecular mechanisms still poorly understood. However, inorganic drugs hav ...
Active control of ion transport plays important roles in chemical and biological analytical processes. Nanofluidic systems hold the promise for such control through electrostatic interaction between ions and channel surfaces. Most existing experiments rely ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...
In the past five years the Max Planck Research Group for Nonlinear spectroscopy of bio-interfaces has worked at the intersection of surface science, nonlinear optics and soft and biological matter. For hard matter there is molecular level understanding of ...
We will demonstrate plasmonic and metamaterial based integrated nano-biosensors and ultrasensitive infrared absorption spectroscopy. These systems by enabling monitoring of molecular-protein interactions in real-time within aqueous solutions can be importa ...
One central aim of nanotechnology is the creation and exploitation of nanostructured materials with pre-programmed architecture and properties. The fabrication of functional nanostructures relies on versatile protocols of synthetic chemistry enabling the p ...
Molecular self-assembly at metal surfaces has been recognized as an efficient strategy to create supramolecular nanoarchitectures with promising functionalities. The focus of this thesis lies on the strong electron accepting molecule 7,7,8,8-tetracyanoquin ...
Using molecular dynamics simulations, we have studied the water-vapor and water-oil (decane) interfaces of aqueous solutions of sodium dodecyl sulfate (SDS). The water-vapor interface is often used as a model for water-oil (hydrophobic) interfaces, yet we ...
