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.