Research Associate in Theoretical Chemistry

Updated: about 2 months ago
Location: Cardiff, WALES


Research Associate in Theoretical 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 project in computational molecular quantum mechanics. The project, funded by the Engineering and Physical Sciences Research Council (EPSRC), involves a collaboration between Prof. Peter Knowles (School of Chemistry) and Prof. Fred Manby (University of Bristol).

The overall focus of the programme is to develop a new computational framework for nonadiabatic molecular dynamics.  The methodology is an integrated synthesis of molecular electronic structure methodology and quantum nuclear motion, and constitutes a significant new theory and software development.  This post will focus strongly on extending established molecular electronic structure methods (full configuration interaction and coupled cluster theory), and will complement in close cooperation an additional post based at the University of Bristol.

Applicants must hold a postgraduate degree at PhD level in Theoretical Chemistry or equivalent, or relevant industrial experience.

Further information is available at the following group webpages:
Prof. Peter Knowles
Prof. Fred Manby

For informal enquiries about the role and the School of Chemistry, please contact Prof. Peter Knowles: e-mail .

For further details about working at Cardiff University, please contact Ms Alison Blake: e-mail ; Tel. +44 (0) 29 2087 4805.

This position is full time (35 hours per week) and is available immediately for 6 months.  It is envisaged that all of the duties of the post can be carried out via remote working.

To work for an employer that values and promotes equality of opportunity, please visit and search for vacancy number: 10472BR.

Salary: £33,797 - £40,322 per annum pro-rata (Grade 6.30). It is not anticipated that an appointment be made above £35,845 per annum pro-rata (Grade 6.32).

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 10472BR.

External applications are currently not being considered for this post.  If the decision is made to open the post to external candidates, the strapline at the top will be removed and you will be given ample time to apply – please check back periodically for details.

Date advert posted: Friday, 6 November 2020

Closing date: Monday, 7 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 research in the area of in Theoretical Chemistry 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 and to inspire others to do the same.

Main Duties and Responsibilities


  • To conduct research in the in the area of in Theoretical Chemistry and 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 co-supervise students at undergraduate and postgraduate level.
  • 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 Theoretical Chemistry or equivalent, or relevant industrial experience; 
  • Knowledge, Skills and Experience
  • An established expertise and proven portfolio of research and/or relevant industrial experience within the following research fields:
    • Computational molecular electronic structure theory;
    • Method development in computational chemistry;
    • Scientific software development in one or more modern high-level programming languages, including C++
  • Knowledge of current status of research in theoretical chemistry;
  • Proven ability to publish in national journals;
  • Knowledge and understanding of competitive research funding to be able to develop applications to funding bodies;
  • 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;
  • Ability to co-supervise research students at postgraduate or undergraduate level.

  • Desirable Criteria
  • Experience of Parallel programming;
  • Research experience in quantum molecular dynamics;
  • Evidence of collaborations with industry;
  • Proven ability to work without close supervision;
  •  Proven ability to adapt to the changing requirements of the Higher Education community;
  • A willingness to take responsibility for academically related administration;
  • Fluency in Welsh, written and oral.

  • Additional Information

    Project Description

    In quantum chemistry the approximate formulations of quantum mechanics are applied to the behaviour of atoms, molecules, surfaces and reactions. The field is dominated by a small number of key approximations. The Born-Oppenheimer approximation, in which a separation is made between the motion of electrons and nuclei, has particular importance because it provides not only a powerful framework for modelling and simulation tools, but also the central theoretical foundation on which our understanding of molecular structure is based. However, the Born-Oppenheimer approximation breaks down in several important chemically, physically and technologically relevant contexts: key examples include practically all photo-activated processes, electrochemical reactions, transport of charge and energy, and chemical reactions where hydrogen atoms migrate. For this reason there is a huge research activity in nonadiabatic dynamics, aimed at moving beyond the Born- Oppenheimer approximation. Much of this work addresses the complexities arising from the introduction of the potential energy surface, whose introduction changes the problem from one where the Hamiltonian is a sum of one- and two-particle terms, to a Hamiltonian in which all nuclear degrees of freedom are coupled together.

    In this project, we move beyond the Born-Oppenheimer approximation without introducing potential energy surfaces. The central idea of this proposal is to develop the quantum chemistry of coupled electronic-vibrational degrees of freedom, culminating in the development of time-dependent and linear-response coupled-cluster theories that capture the key effects in nonadiabatic processes.

    Representing the nonadiabatic dynamics whilst simultaneously describing the electronic structure at a coupled-cluster level of theory heralds a new era in the modelling of such processes, and we are performing challenging preliminary applications in photochemistry and prediction of vibronic spectra to illustrate the potential of the method.
    The project has been running since 2018, and the present post arises as a result of a team member pursuing another opportunity.  The following publications give more detail of progress to date. 10.1063/5.0018930 , 10.1103/PhysRevResearch.2.023262 , .

    Job Category

    Academic - Research

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