News

Applications are invited for a postdoctoral research associate position in computational chemistry at Loughborough University. This is a DSTL funded position to work with Dr Kenny Jolley and Dr Felix Plasser (Chemistry, Loughborough University) on predicting the crystal structure, dynamics and physical properties of energetic materials.

The successful applicant will conduct molecular dynamics (MD) and accelerated MD simulations on energetic compounds. Bulk physical properties, stability to shock and heat, and reaction pathways will be modelled and compared to experimental data. In a later stage, we will perform time-resolved simulations of explosion processes.

This position is ideally suited for an ambitious early career researcher with a background in computational chemistry and materials modelling. The successful candidate will be highly motivated with a strong research track record and a desire to pursue multidisciplinary research.

Feel free to contact me or Dr Kenny Jolley for informal equiries.

Closing date for applications is 24/11/2023, please follow this link for further info.

An interview with Felix was just published by EuChemS magazine. You can have a look here.

A new funded PhD position is available in the group: Computational design of functional molecular materials.

This is a flexible position allowing you to apply state-of-the-art quantum chemistry along with sophisticated analysis methods. The goal is to develop new rules for designing functional materials going beyond the frontier orbital picture. The work will apply rules developed in PCCP, 22, 6058-6080 (2020) in connection with experimental partners.

This is a flexible studentship that can be adjusted to your needs and interests. Please apply by February 2023 if this interests you.

Dylan Morgan joined the group to work on his MChem project: “Visualisation of Aromaticity in Macrocycles”. The project is inspired by recent findings that anti-aromaticity in macrocycles provides a promosing route for the design of new battery anodes.

Aromaticity, despite its ubiquity in the discussions, is still surprisingly hard to visualise and quantify. We will endeavour to compare the different available techniques – nucleus-independent chemical shifts, current density plots, and the GIMIC method – with the goal of identifying the most promising ones and streamlining the workflows. In particular, we are interested in 1D, 2D, or even 3D scans of NICS values as inspired by a recent paper on excimers.

Welcome Dylan!

A paper co-authored by Felix has been featured as the top highly cited paper in J. Chem. Theory Comput. for 2018. Our paper “Benchmarking Excited-State Calculations Using Exciton Properties” has received 22 citations since its publication in early 2018. The paper deals with the question of how we can assess the reliability of excited-state computations in a rigorous and reproducible fashion.