Computational Chemist

16 Feb 2017
23 Feb 2017
Contract Type
Full Time

To work as a member of a team of highly skilled modellers who are developing and applying state of the art techniques to (a) the modelling of actinides, particularly uranium and plutonium, (b) organic systems, (c) inorganic materials and (d) biological and pharmaceutical systems.
  • To apply existing and develop new theoretical approaches to help understand and predict the ageing characteristics of materials including actinides, organics and inorganics.
  • To run computer models to calculate fundamental property values for the above materials, including the use of density functional theory and atomistic simulation techniques.
  • To optimise use of the best available high performance computing (HPC) platforms with the models above.
  • To coordinate with experiment to obtain and analyse appropriate supporting data.
  • To plan and execute appropriate research projects.

  • To report to the Team Leader or relevant Task Manager on all aspects of work for which the Job Holder is responsible.

  • Prepare internal reports, presentations and publish results of research and development in the open literature.
  • Keep abreast of latest developments in the field of computational chemistry.
  • Represent AWE at national and international conferences.
  • Train and mentor graduate placement students in due course.

  • Safety Responsibilities
  • To maintain and promote high personal standards in environment, safety, health, security and quality.

  • PhD or equivalent in Physics, Chemistry or Materials Science.
  • For non-chemistry graduates, a strong background in chemistry or materials science e.g. at A-level or undergraduate level.
  • Preferably a member of the appropriate professional society.
  • Have or be willing to work towards chartered status.
  • Knowledge
  • Excellent grasp of the strengths and limitations of different computer modelling methodologies and the information that can be obtained from each.
  • Very good knowledge of general Chemistry and Materials Science.
  • Working knowledge of Mathematics.
  • Experience
  • Experience in the undertaking of computer modelling simulations, including the use of analytical tools and mathematical models.
  • Experience in writing research proposals.
  • Experience in conducting research projects.
  • Preferably post-doctoral research experience in an establishment separate from that in which the PhD was completed.
  • Applications are particularly welcomed from candidates with experience in the following areas
  • Density functional theory (DFT) applied to metals and their oxides;
  • Density functional theory (DFT) applied to organic systems including polymers;
  • Atomistic simulation techniques, such as molecular dynamics and Monte Carlo, with some experience of pair potential derivation.