WHPC Early Career Researcher Talks

Name: WHPC Early Career Researcher Talks
Start: 2026-03-04T15:30:00+00:00
End: 2026-03-04T18:00:00+00:00
Location: 1.02, Malet Place Engineering Building

4 March 2026 @ 3:30 pm – 6:00 pm

WHPC Early Career Researcher Talks Share on X

International Women’s Day on 8th March, will be marked by WHPC London on 4th of March with two talks from female Early Career researchers, which aligns with the Materials Modelling Course session ‘Electronic excitations, GW, Bethe-Salpeter equation, GF‘ which will be given by Johannes Lischner from Imperial from 1-3pm in UCL Physics E7 ground floor.

We will follow the talks with networking, snacks and refreshments.

This event is open to all TYC, not just female members.

Selin Kilic, UCL

Title: Modelling excited states of MOFs with cluster models and navigating early careers in academia; a first year PhD student’s perspective.

Abstract: The growing interest in metal-organic frameworks (MOFs) for photoactive applications has increased the need for accurate modelling of their excited states. However, the large unit cells of MOFs make high-level excited state calculations computationally challenging. One approach is the use of embedded cluster techniques, such as the ONIOM (QM:QM′) scheme, where chemically relevant regions can be treated at a higher level of theory than the extended environment. Selin’s PhD focuses on developing workflows to apply these methods to large-scale MOF databases. Alongside introducing her research, she will reflect on her first six months as a PhD student and her experiences navigating academia as a female early career researcher.

Wenxuan Cai, Imperial College London

Title: Learning about gas sensing from calculations of core-electron binding energies

Abstract: Metal-oxide gas sensors are widely used. However, their microscopic operating mechanisms remain incompletely understood. This is primarily because the observable quantities measured in experiments are difficult to explain straightforwardly. X-ray photoemission spectroscopy (XPS) is a key technique for probing surface chemistry, but the interpretation of XPS spectra is challenging when multiple terminations, defects, and adsorbates give rise to overlapping spectral features. A predictive theoretical framework that can directly link atomistic structure to measured spectra is therefore essential. In this talk, I present a first-principles approach for modelling XPS spectra of metal oxides based on core-level calculations, with based on the Z+1 approximation the ΔSCF method. After introducing the physical idea behind core-hole creation and relaxation, I outline how these methods can be applied consistently across length scales, starting from molecules, bulk oxides, and then extending to surface slab models.

The methodology is demonstrated in detail for rutile SnO₂ (110) surfaces, which serve as a typical system for gas sensors. We consider the stoichiometric surface, several reduced surfaces with distinct oxygen vacancy configurations (including the fully reduced surface), and the fully reduced surface decorated with OH and O₂ adsorbates. For each system, O 1s core-electron binding energies are calculated for all oxygen sites and combined to generate simulated XPS spectra. The results explain the relationship between structure and spectroscopy. Bridging oxygen atoms on stoichiometric surfaces generate additional low-binding-energy features, whilst hydroxyl and molecular oxygen adsorbates yield high-binding-energy components. Fully reduced surfaces exhibit highly symmetric O 1s peaks, demonstrating high consistency with the initial material surface state in the experimental setup. Moreover, the predicted spectral energies precisely reproduce measurements from reduced surfaces exposed to oxygen.