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Theory of molecular charge transport in chemistry and biology

The research addresses two features in particular. Firstly, the self-consistent theory of long-range electron transfer. Electron transfer distances in biological and synthetic systems are long (ie they exceed the extension of centres involved in the electron hops). Electronic-nuclear interaction is here subtler than in common electron transfer. These effects are large and new charge transfer systems warrant a theoretical frame. The second area involves the metallic electronic wave functions: much attention is given to quantum mechanical wave functions of the molecular electron transfer centres whereas little attention is given to heterogeneous, particularly electrochemical processes. The research incorporates electronic effects involving surface metallic wave functions. This is important in view of the ubiquity of electrochemical phenomena and in relation to new device analysis including scanning electron microscopy and charge transport in thin films.

The programme has addressed new elements of long-range and coherent electron transfer and of fast proton transfer, important results being:
precise consistent theory of three-level off-resonance and resonance molecular electron transfer with strong coupling to the nuclear environment;
molecular long-range electron transfer near continuous phase transitions and critical behaviour of the tunnel factor and activation Gibbs free energy in molecular charge transport;
long-range electron transfer theory in interfacial electrochemical and scanning tunnelling microscopy (STM) processes;
theory of proton transfer and the kinetic deuterium isotope effect in the low-barrier limit and a new approach to the kinetic deuterium isotope effect;
dielectric models for electrostatic interactions around solvated redox proteins and analysis of observable metalloprotein properties;
electron transfer phenomena in thin films.

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Danmarks Tekniske Universitet
Bygning 207
2800 Lyngby
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