Research Associate in Computational And Theoretical Photochemistry

University of Bristol; Clifton; On-site; GBP 34,000 - 42,000; Full time

Job summary

University of Bristol invites applications for a Research Associate in Computational and Theoretical Photochemistry within the School of Chemistry. This postdoctoral role focuses on VOC photochemistry at air–water interfaces using machine-learned potentials to model environments and dynamics.

The project is led by Prof Basile Curchod. The successful candidate will train interatomic potentials, perform ground-state molecular dynamics and quantum-thermostat simulations, and contribute to

Qualifications

• PhD in Physical Chemistry or Physics with experience in theoretical research of atmospheric compounds.
• Experience with classical and quantum molecular dynamics and path-integral dynamics.
• Ability to code and script for data analysis and to communicate clearly in English.

Responsibilities

• The postdoctoral researcher will study VOC interactions with air–water interface models using machine-learned interatomic potentials.
• Train machine-learned potentials and sample ground-state distributions in various environments.
• Compute photoabsorption cross-sections from distributions and benchmark electronic-structure methods.

Skills

Molecular dynamics

Born-Oppenheimer dynamics

Path-integral dynamics

Machine-learned interatomic potentials

Coding and scripting for data analysis

English communication

Teamwork & collaboration

Education

PhD in Physical Chemistry or Physics

Job description

Research Associate in Computational And Theoretical Photochemistry

A postdoctoral research position in computational and theoretical photochemistry is available in the School of Chemistry at the University of Bristol, supported by the ERC Consolidator Grant 101229789 In Silico Photochemistry of Atmospheric Molecules in Aqueous Aerosols (ISPAMIA). The project is led by Prof Basile Curchod (University of Bristol, UK).

This project will investigate the photochemistry of atmospheric volatile organic compounds (VOCs) in and at the surface of aqueous aerosols. The project will comprise (1) theoretical developments to describe the complex environment created by an aqueous aerosol, from an electronic structure and nuclear dynamics perspective, and (2) the application of these methods to simulate the unimolecular and bimolecular photochemistry of selected VOCs in and at the surface of an aqueous aerosol. This project builds on recent works by our research group on studying the gas-phase photochemistry of atmospheric and complex molecules.

The present postdoctoral position will focus on the study of the interaction of selected VOCs with different models of the air-water interface of an aqueous droplet, using machine-learned potentials to accelerate the sampling of ground-state distributions representative of the VOC in different environments.

Further details of the In Silico Photochemistry Group can be found at www.in-silico-photochem.com , where a list of the group's publication can be found as well.

What will you be doing?

The postdoctoral researcher will be based in the School of Chemistry at the University of Bristol where they will undertake theoretical and computational studies of the interaction of selected VOCs with models of the air-water interface and the bulk of an aqueous aerosol. The key techniques to be employed will involve the training of machine-learned interatomic potentials for the VOC and its interaction with water in different conditions (air-water interface, bulk, but also in the upper part of the 90-10 region of an interface). Ground-state dynamics - quantum-thermostat Born-Oppenheimer molecular dynamics and path-integral molecular dynamics - will be used to sample the ground-state nuclear distribution for the selected VOCs for the different environments. Photoabsorption cross-sections will be calculated from these distributions following intense benchmarking of the level of electronic-structure theory.

You should apply if

The position would best suit a talented, motivated, and curious early career researcher with a Ph.D. in Physical Chemistry or Physics and experience in theoretical research of atmospherically related compounds in a complex environment. Some or all of the following skills and experience would be an advantage: experience in using classical molecular dynamics, Born-Oppenheimer molecular dynamics, path-integral dynamics, and/or development of machine-learned interatomic potentials; experience with coding and scripting for data analysis; ability to communicate complex information clearly and accurately in English, both in written and oral forms; ability to work independently and as part of a team.

Additional information

Contract type: Open-ended with fixed funding until 31/12/2029

Work pattern: 35 hours/week

Grade: I

School/Unit: School of Chemistry

This advert will close at 23:59 UK time on 26th November 2026

For informal queries please contact: Prof Basile Curchod, [e-mail]

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