Abstract
Energy transport efficiency and electric conductance are molecular properties that
motivates the development of optoelectronic materials, energy storage, and electronic
devices. Several experimental techniques allow measurement of these properties
and regularly, modeling is employed to find correlations between chemical
structure and molecular properties. This dissertation discusses the interplay between
modeling and experiments toward the assessment of new relations between
the molecular structure and properties. In particular, it has been shown how simulations
can push the development of new experimental techniques, demonstrate
the potential of already established techniques, and work in synergy with experiments.
It is demonstrated how the use of modeling can expand our understanding
of how chemical structure affects molecular properties, which will enable us to design
molecules with specific electron and energy transfer properties.
motivates the development of optoelectronic materials, energy storage, and electronic
devices. Several experimental techniques allow measurement of these properties
and regularly, modeling is employed to find correlations between chemical
structure and molecular properties. This dissertation discusses the interplay between
modeling and experiments toward the assessment of new relations between
the molecular structure and properties. In particular, it has been shown how simulations
can push the development of new experimental techniques, demonstrate
the potential of already established techniques, and work in synergy with experiments.
It is demonstrated how the use of modeling can expand our understanding
of how chemical structure affects molecular properties, which will enable us to design
molecules with specific electron and energy transfer properties.
| Originalsprog | Engelsk |
|---|
| Forlag | Department of Chemistry, Faculty of Science, University of Copenhagen |
|---|---|
| Antal sider | 167 |
| Status | Udgivet - 2017 |