Research Associate in Computational Chemistry


We seek to recruit an enthusiastic, highly motivated scientist with proven intellectual and technical abilities to work on a computational/method development project. The 2-year project, funded by the Leverhulme Trust, involves a collaboration between Dr Stefano Leoni and Dr Alberto Roldan Martinez (School of Chemistry). The project is set to tackle a major challenge in molecular simulation, namely the creation of a transferable tool for accelerated molecular dynamics.

This ambitious project entails the development of a multiple timescale/multiresolution computational framework, for adaptive force learning/fitting and accelerated molecular dynamics simulations. It requires both skills in performing advanced molecular dynamics simulations and in coding/scripting in a computational environment. The first phase will be devoted to advancing the computational infrastructure, followed by specific applications in relevant areas, from catalysis to energy materials, to biological systems.

Applicants must hold a postgraduate degree at PhD level in Theoretical/ Computational Chemistry/ Computational Physics/ Computational Materials Science/ Data Science or relevant industrial experience.

Further information is available at the following group webpages:
Dr Stefano Leoni
Dr Albero Roldan Martinez

For informal enquiries about the role and the Cardiff School of Chemistry, please contact Dr Stefano Leoni: e-mail; Tel. +44 (0)29 2087 4248).

For further details about working at Cardiff University, please contact Ms Alison Blake (; 02920 874805).

This position is full time (35 hours per week) and is available from 1 September 2020 for 2 years.

To work for an employer that values and promotes equality of opportunity, please visit and search for vacancy number: 10199BR.

Salary: £33,797 – £40,322 per annum (Grade 6). It is not anticipated that an appointment be made above £35,845 (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 10199BR.

Date advert posted: Tuesday, 15 September 2020

Closing date: Friday, 16 October 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.

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