Events

Two of the principal challenges in biomedical nanoscience and personalized medicine are: a) the detection of disease at the earliest possible time prior to its ability to cause damage (diagnostics and imaging) and b) delivering treatment at the right place, at the right time whilst minimizing unnecessary exposure (targeted therapy with a triggered release). The former is dominated by optical methods, emerging “life on a chip” systems and the versatile magnetic resonance imaging technology. The latter remains an ongoing challenge.

Electronic structure calculations for free and immersed
atoms are performed in the context of unrestricted Hartree-Fock
theory. Spherical symmetry is broken, lifting degeneracies in
electronic configurations involving the magnetic quantum number
m. Basis sets, produced from density functional theory,
are then explored for completeness. Comparison to spectroscopic
data is done by applying configurational interaction of the appropriate
L and S symmetry. Finally, a perturbation technique by
Lowdin is used to couple the bound atomic states to a