From: jobs at ccl.net (do not send your application there!!!)<br />
To: jobs at ccl.net<br />
Date: Sun Feb  3 13:11:13 2008<br />
Subject: <STRONG>08.02.03 Three PhD positions in molecular simulation (photo-electron transfer), Univ. College Dublin</STRONG><br />

<pre>PhD projects: classical and quantum molecular simulation (solar energy)

  Expressions of interest to conduct Ph.D. research in the field of molecular simulation applied to 
solar energy are invited, under the supervision of Prof. J.M.D. MacElroy and Drs. Niall English and 
Damian Mooney (School of Chemical and Bioprocess Engineering, UCD: www.ucd.ie/chembioeng). 
Three positions are available in the field of classical and quantum molecular simulation, applied 
ultimately towards the study of photo-electron transfer in nano-structured materials. 
  This is part of a larger inter-disciplinary SFI-funded Strategic Research Cluster (SRC) entitled 
"Advanced Biomimetic Materials for Solar Energy Conversion" coordinated by Prof. MacElroy, 
which offers many exciting possibilities for collaboration between experimental and theoretical 
groups. The SRC involves academic researchers working in UCD, UL and DCU and industrial 
collaboration with key renewable energy partners. Specifically in UCD, the cluster entails 
collaborations between members of the Schools of Chemical and Bioprocess Engineering, 
Chemistry and Chemical Biology, Physics, and Electrical, Electronic and Mechanical Engineering.
  Any previous experience with theoretical, quantitative or computational modelling would be a 
distinct advantage, as would serial and parallel programming experience (Fortran or C) and 
general Unix-based computer and code compilation skills. The stipend will be 16,000 p.a. with 
fees also covered, and projected start dates would be April or September 2008.
  These projects will give expertise to the students in the methods of both classical and quantum 
molecular simulation, numerical parallel programming and also open up career possibilities in 
the exciting area of (nano)materials science and energy research, either in industry, government 
laboratories or academia.
  Specifically, PhD positions are available in the following areas:

1. Formation of and photo-electron conduction in doped nano-porous films

  This project will employ classical and quantum simulation techniques to model the fabrication, 
doping and defect structures in these nano-scale materials, and to assess their suitability for 
electron conductivity when photo-excited by visible light.

2. Photoelectron transfer in Rubisco and analogues

  Classical and hybrid classical/quantum (QM/MM) simulations on the active site of Rubisco and 
synthetic analogues will be carried out to examine the transport of O2 and CO2 to Rubisco, so 
as to model CO2 fixation thereon.

3. Molecular and electronic modelling of dye-sensitised and semiconductor nanorod cells

  DFT and (excited state) CPMD modelling of charge photoelectron transfer in dye molecules 
adsorbed to titania surfaces will be carried out to gauge electron lifetime and optimal dye 
molecules. The student will also focus on the modelling of devices fabricated from type II-VI 
nanorod materials functionalised with phosphonic acid.

  Those interested should contact Niall English for further discussions, and send a detailed CV 
along with a letter detailing their suitability for the position.

Dr. Niall English
School of Chemical and Bioprocess Engineering,
UCD Engineering and Materials Science Centre,
University College Dublin,
Dublin 4,
Ireland.

Tel:	       +353-1-716 1646
Email:	niall.english AT ucd.ie
Web:	<a href="http://www.ucd.ie/chembioeng/staff/niall_english.htm" target="_blank">http://www.ucd.ie/chembioeng/staff/niall_english.htm</a></pre>
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