|UK Students, EU Students, International Students
|Full Time, Part Time
|8th December 2023
|29th February 2024
Molecules able to absorb and emit light play an important role in many modern technologies, such as light sources, displays, and sensors. A tremendous experimental effort is on its way in terms of synthesising and characterising new molecules for these tasks. This effort can be crucially supported by computation, not only by predicting the properties of individual molecules, but more importantly by developing general guiding principles for designing new molecules.
It is the goal of this project to study the interactions of molecules with light and, specifically, how we can tune band shapes and absorption / emission intensities. To do so, we will perform quantum chemistry computations to simulate spectra to high accuracy, supported by some pen-and-paper work aimed at improving our qualitative understanding. We will investigate which factors affect transition dipole moments and, therefore, the optical intensities. We will study how vibronic coupling affects band shapes and how to modulate this effectively.
The project is supervised by Dr Felix Plasser and within this post you will become part of his computational chemistry research team at Loughborough University currently comprising three PhD students and one postdoctoral researcher. You will have daily informal interactions with the other group members and at least weekly meetings with Dr Plasser. The research is closely tied with several experimental collaboration partners, e.g., at Cambridge University and Imperial College London, and you will have the chance to interact with these groups.
During the project you will learn how to run a variety of quantum chemistry computations and how to interpret the results in terms of general chemical knowledge. You will learn how to deal with large amounts of data, to automate the required tasks using scripting languages and will have the chance to acquire computer programming skills. You will learn how to communicate the results with colleagues working in experiment and theory via posters, oral presentations, and scientific publications.
The successful candidate will have a passion for science and, ideally, previous experience in computational chemistry. You will be hardworking with a drive for independent thinking and the ability to bring new perspectives into our research.We actively encourage women, disabled, Black, Asian and Minority ethnic and LGBTQ+ candidates to join our team.
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