Following the Fate of Photo-Activated Chromophores Using Quantum Dynamics Simulations

A fully-funded 3-year PhD studentship is available to work with Professor Graham Worth (UCL Department of Chemistry) in computational chemistry.

What happens to a molecule after absorbing a photon (photo-activation) are hard to predict as there are often a number of competing pathways available. Which will predominate depends on details of the molecule, its environment, and the way the excitation takes place. A particular area of interest at present are the behaviour of chromophores in proteins, where the role of the environment plays a special role, not yet fully understood. Examples are the well studied Green Fluorescent Protein (GFP) and Photo-active Yellow Protein (PYP). To get a full picture, computer simulations have an important role to play. These are, however, computationally demanding calculations and we are developing new, more efficient, algorithms to solve the time-dependent Schrödinger equation to simulate these processes from first principles. Experimental work on these molecules using time-resolved spectroscopy is also being performed at UCL in the group of Prof. Helen Fielding. The project will be designed to complement these measurements.

The scientific objectives of this PhD project will be:

• To characterise the potential energy surfaces of chromophores in the gas phase and in their protein environment using quantum chemistry calculations.
• To investigate the excited state dynamics (photochemistry and photophysics) of these chromophores to understand the mechanism of decay.
• To help develop the computer program used to study photo-activated dynamics.
• Work together with experimental spectroscopists to help them analyse data.

The start date is 1 October 2017. The deadline for applications is 16th February 2017, but the position will be filled as soon as an appropriate candidate is found.


The project will suit a candidate with a strong background or interest in theoretical and computational chemistry. Applicants should have, or expect to achieve a 1 or 2.1 MSci degree in chemistry or physics. For further information about the project, please contact Professor Graham Worth ([Email Address Removed]) with a motivation letter, a copy of degree transcript and an up to date CV. For further details about the application process, please contact Dr Jadranka Butorac in the Chemistry Department (tel: +44 (0)20 7679 4650, email: [Email Address Removed]).