Videos

Quantum chemical modelling of molecules at dielectric surfaces and interfaces

Presenter
December 9, 2008
Keywords:
  • biological chemistry
Abstract
The study of chromophores located at surfaces and interfaces is important both in material science and in biological chemistry: coated materials, sensors, nanoparticles, cell membranes, micelles are systems where the interface is not a mere boundary between different bulk regions but the central part of the investigated system. Chromophores are often employed to probe and investigate the surface by making use of surface-specific techniques as second harmonic generation (SHG) and sum-frequency generation (SFG). It is therefore important to develop the theoretical tools necessary to model chromophores in such a peculiar environment in order to interpret and understand the spectroscopic findings. Continuum solvation models have in recent years been extended to surfaces and interfaces. A brief account of the challenges faced and the theoretical developments needed to achieve the goal will here be given. Recent results making use of the developed theoretical models will also be presented.