Research Associate in Computational Materials Chemistry

Updated: 3 months ago
Location: Cardiff, WALES


Research Associate in Computational Materials Chemistry
Cardiff School of Chemistry
Cardiff University

We seek to recruit an enthusiastic, highly motivated scientist with proven intellectual and technical abilities to work on a computational catalysis project. The project, which is funded by the Engineering and Physical Sciences Research Council (EPSRC) and Natural Environment Research Council (NERC), aims to develop and apply a combination of computational techniques to investigate a number of promising conjugated photo-responsive polymers, whose structures can be tailored to tune the band-gap, optimise the charge transport properties, and improve the stability to enhance their efficiency and potential in organic solar cell applications.

The postholder will focus on the study of the photovoltaic properties of a range of conducting polyers. S/he will develop and apply a range of complementary computational techniques to identify structural characteristics of the polymers, calculate photo-properties of the materials, and identify ways to tune the bandgap and improve the stability of the polymer systems.

Applicants must hold a PhD in Computational Chemistry, or relevant industrial experience.

For informal enquiries about the role and the Cardiff School of Chemistry, please contact Prof. Nora de Leeuw: e-mail [email protected] .

For further details about working at Cardiff University, please contact Mr Alastair Baker ([email protected] ; 029 2087 4073).

This position is full time (35 hours per week) and is available immediately until 30 April 2020.

Salary: £33,797 - £40,322 per annum pro rata (Grade 6). It is not anticipated that an appointment be made above £33,797 pro rata (Grade 6.30).

Important note: It is the University’s policy to use the person specification as a key tool for short-listing. Candidates should evidence that they meet ALL of the essential criteria as well as, where relevant, the desirable. As part of the application process you will be asked to provide this evidence via a supporting statement.  Please ensure that the evidence you are providing corresponds with the numbered criteria outlined below. Your application will be considered based on the information you provide under each element.

When attaching the supporting statement to your application profile, please ensure that you name it with the vacancy reference number, e.g. Supporting Statement for 9316BR.

Date advert posted: Thursday, 21 November 2019

Closing date: Sunday, 8 December 2019

Please be aware that Cardiff University reserves the right to close this vacancy early should sufficient applications be received.

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive working environment. We believe this can be achieved through attracting, developing, and retaining a diverse range of staff from many different backgrounds.  We therefore welcome applicants from all sections of the community regardless of sex, ethnicity, disability, sexual orientation, trans identity, relationship status, religion or belief, caring responsibilities, or age.  In supporting our employees to achieve a balance between their work and their personal lives, we will also consider proposals for flexible working or job share arrangements.

Job Description

Main Function

To conduct computational research in the area of conducting polymers for photovoltaic solar cell applications, including calculating the structural, electronic, conductivity and photochemical properties. To contribute to the overall research performance of the School and University, carrying out research leading to the publishing of work in high-quality journals. To pursue excellence in research and to inspire others to do the same.

Main Duties and Responsibilities


  • To conduct research in the area of computer modelling of the structures and properties of conducting polymers, using a combination of computational techniques;
  • To contribute to the overall research performance of the School and University by the production of measurable outputs including bidding for funding, publishing in national academic journals and conferences, and the recruitment and supervision of postgraduate research students;
  • To develop research objectives and proposals for own or joint research including research funding proposals;
  • To attend and or present at conferences/seminars at a local and national level as required;
  • To undertake administrative tasks associated with the research project, including the planning and organisation of the project and the implementation of procedures required to ensure accurate and timely reporting;
  • To prepare research ethics and research governance applications as appropriate;
  • To review and synthesise existing research literature within the field;
  • To participate in School research activities;
  • To build and create networks both internally and externally to the university, to influence decisions, explore future research requirements and share research ideas for the benefit of research projects.
  • To engage effectively with industrial, commercial and public sector organisations, professional institutions, other academic institutions etc., regionally and nationally  to raise awareness of the School’s profile, to cultivate strategically valuable alliances, and to pursue opportunities for collaboration across a range of activities. These activities are expected to contribute to the School and the enhancement of its regional and national profile;
  • To undergo personal and professional development that is appropriate to and which will enhance performance;
  • To participate in School administration and activities to promote the School and its work to the wider University and the outside world;
  • To ensure that an understanding of the importance of confidentiality is applied when undertaking all duties;
  • To abide by the University policies on Health and Safety and Equality, Diversity & Inclusivity;
  • Any other duties not included above, but consistent with the role.

Person Specification

Essential Criteria

Qualifications and Education

  • Postgraduate degree at PhD level in Computational Chemistry or equivalent, or relevant industrial experience
  • Knowledge, Skills and Experience
  • An established expertise, experience and proven portfolio of research or relevant industrial experience within the following research fields:
    • Application of electronic structure techniques to polymer systems;
    • Application of molecular dynamics simulation to polymer systems;
    • Calculation of structural and electronic properties of conjugated polymer systems;
    • Modelling of time-dependent properties, e.g. conductivity and diffusion.
  • Knowledge of current status of research in the field of conductive polymers for photovoltaic applications
  • Proven ability to publish in national and international journals
  • Knowledge and understanding of competitive research funding to be able to develop applications to funding bodies
  • Proven ability to work in partnership with industrial collaborators and experimental researchers
  • Communication and Team Working
  • Proven ability in effective and persuasive communication
  • Ability to supervise the work of others to focus team efforts and motivate individuals
  • Other
  • Proven ability to demonstrate creativity, innovation and team-working within work
  • Proven ability to work without close supervision

  • Desirable Criteria
  • Excellent communication skills
  • Track record of successful participation in multidisciplinary project teams, including where relevant working with international research teams
  • Work experience within industry, overseas university or national laboratories
  • Familiarity with unix/linux environments
  • Scripting/programming skills
  • A willingness to take responsibility for academically related administration
  • Fluency in Welsh, written and oral

  • Additional Information

    Project Description

    The high cost of solar cells based on silicon has led to an intensive research effort into photovoltaic cells based on alternative materials, including conducting polymers. Solar cells based on organic polymers are cheap to fabricate, lightweight and flexible, as well as having a less negative environmental impact, but serious disadvantages from an operational point of view include their instability towards photo-chemical degradation and their low efficiency. However, it is considered that improvements in the efficiency of polymer-based photovoltaic cells are possible and prototype devices have already shown solar energy conversions of 8-10%.

    This project will develop and apply a combination of computational techniques to investigate a number of promising conjugated photo-responsive polymers, whose structures can be tailored to tune the band-gap, optimise the charge transport properties, and improve the stability to enhance their efficiency and potential in organic solar cell applications.

    Job Category

    Academic - Research

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