Research Assistant in Computational Chemistry

Updated: about 1 month ago
Location: Cardiff, WALES


Research Assistant in Computational Chemistry
Cardiff School of Chemistry
Cardiff University

We are looking for a motivated computational chemist to work on the simulation of liquid organic hydrogen carrier systems, developing models and applying complementary computational techniques to allow a whole system approach. You will be part of a highly interdisciplinary and international team of researchers working on a range of computational projects in the area of clean energy materials.

Interested applicants should have a degree (or equivalent) in chemistry, with experience of working with industry. Expertise in the quantitative simulation of complex liquids and noble metal catalysis is essential, as is prior experience of working in tandem with experiment.

For informal enquiries about the role and the Cardiff School of Chemistry, please contact: Professor Nora de Leeuw, email: .

For further details about working at Cardiff University, please contact Mr Alastair Baker ( ; +44 (0)29 2087 4073).

This position is full time and is available from 1 January 2021 for 48 months.

Salary: £27,511 - £31,866 per annum (Grade 5).

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 and, 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 10473BR.

Date advert posted: Tuesday, 10 November 2020

Closing date: Friday, 11 December 2020

This post has previously been advertised to employees of Cardiff University only.  We now invite external applications.

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 who have the ambition to create a University which seeks to fulfil our social, cultural and economic obligation to Cardiff, Wales, and the world. 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 on liquid organic hydrogen carrier systems, and 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, inspire others to do the same, and assist in the coordination of research and project management.

Main Duties and Responsibilities

  • To undertake research, e.g. by planning, preparing, setting up, conducting and recording the outcome of computational research;
  • Actively participate within the research group, communicating and presenting research at meetings, through publications and other recognised avenues as appropriate, ensuring information is communicated to internal and external partners;
  • To contribute and support research publications and presentations as required;
  • To contribute and support research funding bids as required;
  • To analyse and communicate complex ideas, concepts and data using appropriate methods and packages;
  • To resolve issues and support colleagues in devising procedures required to ensure accurate and timely reporting;
  • To generate research output and contribute to the development of  independent  and original ideas as appropriate;
  • To provide support in research activities and provide guidance to other members of staff within the research team;
  • To maintain and update area of specialist knowledge, researching and critically appraising relevant literature within the area.
  • To participate in School and research administration and activities to promote the School and its work to the wider University and the outside world;
  • To undergo personal and professional development that is appropriate to and which will enhance performance;
  • 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

  • A degree (or equivalent) in chemistry, with experience of working with industry;
  • Knowledge, Skills and Experience
  • Proven knowledge of research methods and techniques within computational chemistry, solvent extraction, and catalysis;
  • Proven experience and expertise in the following:
    • Quantum mechanical molecular modelling of reactivity and catalytic processes of transition metal complexes;
    • Density Functional Theory-based planewave calculations of surface reactivity and catalytic processes of platinum group metal catalysts;
    • Application of Molecular Dynamics simulations for the quantitative investigation of the properties of complex liquids;
    • Ab initio modelling of metal-liquid interfaces;
  • Proven ability to analyse complex information and summarise appropriately;
  • Proven ability to demonstrate the capability and drive to succeed in securing research funding;
  • Communication and Team Working
  • Proven communication skills, including presentation to various audiences and dissemination of research outcomes in high quality peer-reviewed scientific journals;
  • Excellent organisational and team-working skills;
  • Experience of co-supervising students at undergraduate or postgraduate level;
  • Other
  • Proven ability to demonstrate creativity, innovation and teamworking within work;
  • Proven experience of the management of complex projects involving multiple international partners.

  • Desirable Criteria
  • Postgraduate degree at PhD level in chemistry or relevant industrial experience, and any other relevant professional qualification(s);
  • Evidence of collaborations with industry;
  • Evidence of collaborations with experimental scientists;
  • Proven ability to work without close supervision;
  • Proven ability to adapt to the changing requirements of the Higher Education community;
  • Fluency in Welsh, written and oral.

  • Additional Information

    Project Description

    Hydrogen is a major sustainable energy vector, which is set to play a leading role in attaining a net zero carbon economy, thus ameliorating climate change and minimising our reliance on fossil fuels. However, despite significant research efforts being expended on the sustainable production of hydrogen, e.g. through electrolysis or (photo-)catalytic water splitting, much less attention is focussed on hydrogen storage and transport, despite their crucial importance in any future hydrogen economy. Liquid organic hydrogen carriers (LOHC) are promising candidates for reversible hydrogen storage and transport, whose function is based on a two-step catalytic cycle: (i) loading hydrogen into the LOHC molecule (hydrogenation) and (ii) unloading hydrogen after transport and storage (dehydrogenation), without loss of the LOHC structure after release of the rechargeable, high purity hydrogen, thereby recycling the original carrier. Clear benefits of LOHCs are their compatibility with existing fuel infrastructure, and their capability to store hydrogen without substantial degradation over time or when transported under ambient conditions.

    This project will harness the power of predictive computer modelling techniques to design novel tailored catalysts and establish new catalytic routes for the hydrogen uptake and release reactions in selected LOHCs, which will provide the required step change to make these systems a cornerstone of a sustainable hydrogen economy. Using a combination of Density Functional Theory calculations, Molecular Dynamics simulations and microkinetics modelling, we will take a ‘whole system’ approach to the investigation and design of efficient catalysts within the LOHC environment.

    This project is a collaboration between Cardiff and Leeds Universities and the successful candidate will be required to divide their time working in both institutions.

    Job Category

    Academic - Research

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