objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

Molecular self-assembly on surfaces is dictated by the delicate balance between intermolecular and molecule-surface interactions. For many insulating surfaces, however, the molecule-surface interactions are weak and rather unspecific. Enhancing these interactions, on the other hand, often puts a severe limit on the achievable structural variety. To grasp the full potential of molecular self-ass...

Most of the biological processes in living systems involve molecular adsorption and transport at biomembranes. It is highly desired to study the time-resolved transport kinetics through living cell membranes. In this thesis, an experimental means based on a nonlinear optical phenomenon, Second Harmonic Generation (SHG) has been demonstrated to detect the molecular adsorption and transport throu...

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of an hexagon. Barriers for classical diffusion are, however, very small.

Finite concentration IGC SEA is a useful tool for the investigation of surface and pore properties. A novel combination of finite concentration IGC SEA and thermal desorption provides the possibility to separate micropore adsorption from surface and mesopore adsorption. This allows the calculation of BET values with physical relevance for highly microporous materials and the consideration of mo...

Proteins can often adsorb irreversibly at fluid/fluid interfaces; the understanding of the adsorption mechanism has relevance across a variety of industrial (e.g. the creation of stable emulsions) and biological (e.g. biofilm formation) processes. I performed molecular dynamics simulations of two surfactant proteins as they interact with air/water and oil/water interfaces, describing the origin...