Nature of project: software, theory
Available to students on full-time physics degree schemes or joint students.
The department has recently purchased the Gaussian quantum-chemistry software package. The software can calculate and visualise the optimized geometries and electronic states of structures, as well as simulating the optical, infra-red and Raman spectra.
In this project, the student would develop the use of Gaussian beyond small molecules, and onto molecules with chiral centres, such as amino acids. This would be in support of- (i) the Dept's research efforts in these areas, and also (ii) the application of Gaussian as a tool in UG/PG teaching programmes.
A successful project will develop beyond the above in one/some of the following directions:
Using add-on freeware, such as GaussSum, the relationship of molecule chirality to optical properties, such as circular dichroism, may be additionally studied.
The computational nature of this project should make it robust to the effects of any Covid restriction measures in place.
When considering where to take your project, please bear in mind the time available. It is preferable to do fewer things well than to try many and not get conclusive results on any of them. However, sometimes it is useful to have a couple of strands of investigation in parallel to work on in case delays occur.
Additional scope or challenge if taken as a Year-4 project: A more ambitious (and computationally expensive) goal for Y4 might be to study the effects of chirality in larger, modular units built from semiconducting chromophores (e.g. as in [3,4]).
Please speak to Chris Finlayson if you consider doing this project.
Initial literature for students:
The project is not designed to feature any experimental component, and is therefore suitable for students interested in theory and/or computation. A basic understanding of chemistry and bonding in molecules would be distinctly advantageous.
|milestone||to be completed by|
|Familiarisation with theory and software||Christmas|
|Generation of target simulations||end of February|