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MOLECULAR-DYNAMICS-NEWS  June 2016

MOLECULAR-DYNAMICS-NEWS June 2016

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Subject:

PhD Position in Theoretical Chemistry at UCL

From:

Graham Worth <[log in to unmask]>

Reply-To:

Graham Worth <[log in to unmask]>

Date:

Sun, 12 Jun 2016 19:21:35 +0100

Content-Type:

text/plain

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Dear all,

there is a 3 year phd in theoretical chemistry in my group that is 
moving shortly to UCL. The project will be to study photo-excited 
chromophores using wavepacket dynamics simulations. Details below.

Please pass on to any interested students.

Graham Worth

*******

"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 2016. The PhD stipend for this project will 
be ca. £16,296 p.a. (tax and fees paid) and will last for 3 years. Due 
to restrictions on funding, this studentship is only open to candidates 
who satisfy EPSRC eligibility requirements, i.e. from the UK/EU with 3 
years residency in the UK.
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 ([log in to unmask], [log in to unmask]). For further details 
about the application process, please contact Dr Jadranka Butorac in the 
Chemistry Department (tel: +44 (0)20 7679 4650, email: 
[log in to unmask]).

-- 
--------------------------------------------------------------------------------
Prof. Graham Worth
Dept. of Chemistry
University of Birmingham
Edgbaston
Birmingham                              phone     +44-121-414-3782
B15 2TT                                 fax       +44-121-414-4403
U.K.                                    e-mail    [log in to unmask]
--------------------------------------------------------------------------------

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