THOMAS YOUNG CENTRE

TYC Seminar: The Crystal Isometry Principle infers chemistry from geometry - Vitaliy Kurlin, University of Liverpool
2025-10-15 16:00 - 17:00 (Europe/London) | Room S7.06, King’s College London, Strand, London, United Kingdom
TYC Seminar: The Crystal Isometry Principle infers chemistry from geometry – Vitaliy Kurlin, University of Liverpool Share on X

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Structures of solid crystalline materials (periodic crystals) are determined in a rigid form and hence keep all their properties under rigid motion within the same ambient environment. However, structures that have different rigid shapes can substantially differ in properties and hence should be reliably distinguished, for example, polymorphs with different solubility. Conventional representations based on reduced cells discontinuously change under almost any perturbation of atoms, which led to the accumulation of near-duplicates in major databases of experimental structures [1].

This ambiguity was resolved by generically complete and continuous invariants that distinguish all non-duplicate periodic crystals (about 1.5 million) in major databases within a few hours on a desktop [2]. Now, any dataset of experimental or simulated crystals can be visualised on maps with analytically defined invariant coordinates [3], which are invertible to any generic periodic structure in 3 dimensions, uniquely under any distance-preserving transformation [4]. Inspired by Richard Feynman’s hint in Fig.7 of his first lecture on physics, the Crystal Isometry Principle says that any real periodic material is uniquely determined by a precise enough geometry of atomic centers without chemical elements, under the same ambient conditions.

[1] O.Anosova, V.Kurlin, M.Senechal. The importance of definitions in crystallography. IUCrJ 11 (4), 453-463 (2024). [2] D.Widdowson, V.Kurlin. Resolving the data ambiguity for periodic crystals. NeurIPS 2022, v.35, p.24625-24638.[3] D.Widdowson, V.Kurlin. Continuous invariant-based maps of the Cambridge Structural Database. Crystal Growth & Design, 24(13), 5627–5636 (2024).[4] D.Widdowson, V.Kurlin. Geographic-style maps with a local novelty distance help navigate in the materials space. Scientific Reports, v.15, 27588 (2025)

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TYC Alumni Pathway Panel
2025-10-29 15:00 - 17:00 | UCL Christopher Ingold Building, Nyholm Room, Gordon Street, London, United Kingdom
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The TYC is hosting the second in a series of alumni events, led by recent former TYC member Vas Fotopoulos (now at MIT), at which former members come together to form a panel to present their career trajectory, and to answer questions from current TYC students and PDRAs.

They will give a brief introduction to themselves, share their journey so far and discuss their current work. The focus will be on career paths, pursuing postdocs or industrial positions after completing a PhD, and answering students’ questions.

The panel will be structured as an in-person event.

Vas has handpicked our panel, who we believe will inspire you, and provide a multitude of fascinating insights into life after PhD.

The event will be followed by a drinks social.

Registration is free but required

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Panellists

Chair: Rashid E A M Al-Heidous – Lecturer at Qatar UniversityRashid achieved his Masters in nanotechnology at Imperial College London, followed by a PhD. He took up a position as lecturer at Qatar in 2024.

Abhishek Khedkar – Quantum Material Scientist at Phasecraft, LondonAbhishek’s interest lies in studying complex molecular and material systems, particularly those that feature strong electron correlation. He currently works as a Quantum Material Scientist at Phasecraft, a company building the mathematical foundations for quantum computing applications that solve real-world problems.

Daria Kieczka, AnsysAfter Daria obtained her PhD she found opportunity at Ansys as an Academic Program Engineer, working alongside the team on ways to support education and research. She is also working on a Horizon Europe-funded project called CE-RISE, which explores ways in which information transparency can help products be more sustainable and circular (reducing waste).

Joe Willis – Quantum Policy Adviser, Office for Quantum, Department for Science, Innovation and TechnologyJoe is a policy adviser in the Office for Quantum, part of the UK Government’s Department for Science, Innovation and Technology. He leads work on regulation, supply chains, and quantum sensing for critical national infrastructure applications. Joe holds a Doctor of Engineering in Molecular Modelling and Materials Science from University College London, where his research focused on simulation of defect chemistry in transparent conducting oxides, power electronics materials, thermoelectrics and photocatalysts.

TYC Symposium: Batteries
2025-10-30 14:00 - 17:00 | Nyholm Room, Christopher Ingold Building, Gordon Street, London
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Programme

14:00-14:05 welcome by Martijn Zwijnenburg

14:05-14:45 Talk by Marie-Liesse Doublet

14:45-14:55 questions

14:55-15:35 Talk by Alex Squires

15:35-15:45 question

15:45-16:25 Talk by Benjamin Morgan

15:25-16:35 questions

The Mirage of Anionic Redox for High-Energy Batteries – Marie-Liesse Doublet, University of Montpelier

Our growing reliance on lithium-ion batteries for energy storage demands continuous advancements in the performance of their positive electrodes. Traditionally, these electrodes have relied exclusively on the cationic redox activity of transition-metal ions to drive electrochemical reactions. In recent years, however, the discovery of anionic redox has transformed strategies fordesigning advanced cathode materials. This phenomenon is most prominently observed in Li-rich transition-metal oxides (Li-rich TMOs), with Li₁.₂Ni₀.₁₃Co₀.₁₃Mn₀.₅₄O₂ (Li-rich NMC) serving as the archetypal example. [1–3]

Unlike conventional LiMO₂ oxides, Li-rich TMOs can access an additional electron reservoir through anionic redox which enables theoretical capacities approaching 300 mAh/g, [3] therefore offering the potential for improving energy density. Yet, despite these advantages, anionic redox introduces several critical challenges—including voltage fade, O₂ release, and voltage hysteresis—that severely compromise cycling stability and battery lifetime. [4] These limitations remain major obstacles to the commercialization of Li-rich cathodes.

To elucidate the origin and consequences of anionic redox, we developed a theoretical framework based on chemical bonding concepts. [5] When integrated with electronic-structure DFT calculations and molecular dynamics simulations, this framework revealed several key parameters governing both the onset and reversibility of the anionic reaction—most notably the material’selectronic ground state and the number of holes generated on the oxygen sublattice during charging. [5,6] These parameters enable the reliable prediction of anionic redox behavior, [7] providing critical insight for the rational design of Li-rich cathodes. Overall, our results reveal that anionic redox is far from fulfilling its initial promise of enhancing battery energy density, as its intrinsic limitations continue to undermine the practical viability of Li-rich materials.

[1] Lu, Z. et al. Layered cathode materials Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2 for lithium-ion batteries. ElectrochemicalSolid-State Letters 4, A191–A194 (2001).[2] Koga, H. et al. Reversible oxygen participation to the redox processes revealed for Li1.20Mn0.54Co0.13Ni0.13O2Journal of the Electrochemical Society 160, A786–A792 (2013).[3] Sathiya, M. et al. Reversible anionic redox chemistry in high-capacity layered-oxide electrodes. NatureMaterials 12, 827–835 (2013).[4] Assat, G. et al. Fundamental understanding and practical challenges of anionic redox activity in Li-ionbatteries. Nature Energy 3, 373–386 (2018).[5] Ben Yahia, M. et al. Unified picture of anionic redox in Li/Na-ion batteries. Nature Materials 18, 496–502(2019).[6] Xie, Y. et al. Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries. EnergyEnvironmental Science 10, 266–274 (2017).[7] Gao et al. Clarifying the origin of molecular O2 in cathode oxides Nature Materials, 24, 743–752 (2025).

Mixed-anion NaTaOxCl6-2x oxychlorides: From crystalline to amorphous networks for high Na+ conductivity – Alexander Squires, University of Birmingham

As the demand for efficient and sustainable energy storage solutions grows, sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries. With sodium’s abundance and wide geographical distribution, they offer advantages in cost, sustainability, and economic viability. Solid-state sodium batteries, in particular, hold potential for enhanced safety, higher energy density, and longer lifetimes through the use of solid electrolytes.

Halide-based electrolytes such as NaTaCl6 provide a useful starting point but exhibit limited ionic conductivities in their ordered form. Improvements have been achieved through disordering strategies, while related chemistries such as NaTaOCl4 have recently shown much higher ionic conductivities and promising catholyte behaviour. Building on these advances, the mixed-anion oxychloride series NaTaOxCl6–2x (x = 0.5, 1) offers a platform to investigate how oxygen incorporation modifies structure and Na+ transport.

Here, we establish a computational workflow to probe this series, combining density functional theory with ab initio random structure searching to identify low-energy configurations and the dominant local motifs. The calculations show that oxygen incorporation drives amorphization through the formation of corner-sharing TaCl5 dimers and ultimately trans-linked TaCl4O2 chains. These structural motifs generate percolating Na+ diffusion pathways, rationalising the enhanced transport behaviour observed experimentally in compositions such as NaTaO0.5Cl5.

This work was carried out in close collaboration with experimental partners, whose diffraction, spectroscopy, and electrochemical measurements provide critical validation of the structural and transport mechanisms identified in our simulations. By bridging computational predictions with experimental insights, we establish a framework for understanding the atomistic origins of fast-ion conduction in amorphous oxyhalides.

Abigail Parsons, Alexander G. Squires*, Justin Leifeld, Alexandra Morscher, Xabier Martinez de Irujo-Labalde, Marvin A. Kraft, Bibek Samantha, Wiebke Zielasko, Niina Jalarvo, Michael Ryan Hansen, David O. Scanlon, Wolfgang G. Zeier*

Modelling Nanoscale Structural Changes in Layered Li-rich Mn Oxide Cathode Materials – Benjamin Morgan, University of Bath

Lithium-rich manganese-based layered oxides are promising cathode materials for next-generation lithium-ion batteries, offering exceptionally high energy densities through combined transition metal and oxygen redox. However, this high energy density presents a critical limitation: these materials suffer progressive loss of energy density upon cycling, due to progressive decrease in average voltage; a phenomenon termed ‘voltage fade’ [1–4]. Understanding and controlling the underlying mechanisms of voltage fade are essential to realise the full potential of these high-capacity cathode materials.

Voltage fade has been linked to the formation and growth of nanoscale voids within the cathode bulk [1], but the atomic-scale mechanisms of this process are not well understood. The conventional approach for modelling battery cathode materials at the atomic scale is density functional theory (DFT). However, DFT cannot be used to directly investigate nanoscale void formation and growth, because the necessary system sizes are too large to be computed.

To investigate void formation over extended cycling, we have developed a novel computational approach combining DFT calculations, cluster expansion models, and Monte Carlo simulations. By applying this methodology to Li-rich Mn-based cathodes across the Li2MnO3–LiMnO2 compositional space, we find that nanoscale voids form through two concurrent processes: formation of O2 molecules within the bulk and extensive transition metal migration that forms transition-metal-deficient regions via phase segregation. Under extended cycling, these voids coalesce, driven by surface energy minimisation, in a process analogous to Ostwald ripening.

We further find that void coalescence—and thus voltage fade—depends strongly on the initial Mn/Li configuration in the Mn-rich layer, suggesting that targeting specific initial structures can inhibit deleterious structural evolution during cycling. By establishing the direct link between void growth and voltage loss, we show that preventing coalescence offers a route to maintaining electrochemical performance. Through systematic mapping of voltage fade across the Li2MnO3–LiMnO2 compositional space, we identify optimal structures and compositions that minimise degradation whilst retaining high energy density. These findings establish clear structural and compositional design principles for developing Li-rich cathodes with sustained performance over extended cycling.

[1] McColl, K.; Coles, S. W.; Zarabadi-Poor, P.; Morgan, B. J.; Islam, M. S. Phase Segregation and Nanoconfined Fluid O2 in a Lithium-Rich Oxide Cathode. Nat. Mater. 2024, 23, 826−833.

[2] Csernica, P. M.; McColl, K.; Busse, G. M.; Lim, K.; Rivera, D. F.; Shapiro, D. A.; Islam, M. S.; Chueh, W. C. Substantial Oxygen Loss and Chemical Expansion in Lithium-Rich Layered Oxides at Moderate Delithiation. Nat. Mater. 2025, 24, 92−100.

[3] House, R. A.; Rees, G. J.; McColl, K.; Marie, J. J.; Garcia-Fernandez, M.; Nag, A.; Zhou, K.-J.; Cassidy, S.; Morgan, B. J.; Islam, M. S.; Bruce, P. G. Delocalized Electron Holes on Oxygen in a Battery Cathode. Nat. Energy 2023, 8, 351−360.

[4] McColl, K.; House, R. A.; Rees, G. J.; Squires, A. G.; Coles, S. W.; Bruce, P. G.; Morgan, B. J.; Islam, M. S. Transition Metal Migration and O2 Formation Underpin Voltage Hysteresis in Oxygen-Redox Disordered Rocksalt Cathodes. Nat. Commun. 2022, 13, 5275.

TYC Soiree: simulation of photo-excited and charge transport processes in organic semiconductors
2025-11-05 15:30 - 17:00 | Leolin Price Lecture Theatre in UCL GOSICH – Wellcome Trust Bldg, 30 Guildford Street, London, WC1N 1DP, United Kingdom
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Atomistic insights into the photodynamics of organic crystals and nanoclusters – Federico Hernandez, QMUL

Exciton Delocalization and Dynamics: From Light Absorption to Charge Separation in Molecular Aggregates – Samuele Giannini, University of Pisa

Light absorption, charge separation, and electronic transport are vital for optimizing optoelectronic devices and designing new materials, yet a fundamental understanding remains challenging because these processes span multiple time, length, and morphological scales. Quantum phenomena—arising from coupled electronic and vibrational (vibronic) interactions—govern both the optical response and electronic transport in supramolecular aggregates and molecular semiconductors.1,2

I will show how first-principles-based Hamiltonians, parametrized for realistic, energetically disordered material morphologies and incorporating localized and charge transfer states, can explain aggregation-induced changes in steady-state optical spectra.3,4 By coupling these Hamiltonians with both full quantum dynamics and mixed quantum–classical dynamics, we characterize the nature and evolution of electronic excitations across a broad range of timescales. Ultrafast dynamics in dense vibronic manifolds are resolved using efficient Multiconfigurational Time Dependent Hartree wavepacket propagation, while a surface-hopping approach in the excitonic-state basis enables simulations at longer times.

Our results clarify the role of exciton delocalization and coherence5 in enhancing the efficiency of important electronic processes such as charge separation in molecular aggregates6 and provide structure–property relationships that inform the design of more efficient optoelectronic devices.

References:

1. Giannini, S. et al. Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. Nat. Commun. 13, 2755 (2022).2. Giannini, S. et al. Transiently delocalized states enhance hole mobility in organic molecular semiconductors. Nat. Mater. 22, 1361–1369 (2023).3. Giannini, S. et al. On the Role of Charge Transfer Excitations in Non-Fullerene Acceptors for Organic Photovoltaics. Mater. Today 80, 308–326 (2024).4. Giannini, S., Cerdá, J., Prampolini, G., Santoro, F. & Beljonne, D. Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor. J. Mater. Chem. C 12, 10009–10028 (2024).5. Giannini, S., Segalina, A., Padula, D., Cantina, M. & Pastore, M. Disentangling Delocalization and Coherence in Photoexcited Noisy Supramolecular Aggregates. (submitted 2025)6. Ivanovic, F., Peng, W.-T., Giannini, S., Blumberger, J. Transiently Delocalised Hybrid Quantum States are the Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces. (2025) https://doi.org/10.21203/rs.3.rs-7059572/v1.

TYC Seminar: Machine Learning for Periodic and Framework Materials
2025-11-13 16:00 - 17:00 | Royal School of Mines, Room G05, Royal School of Mines, London, South Kensington, SW7 2AZ, United Kingdom
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Dr Ganna Gryn’ova, University of Birmingham

Significant recent advances in chemical machine learning allow predictions of structures and physico-chemical properties of molecular systems with high accuracy and at a fraction of the computational cost of conventional quantum-chemical modelling. However, the associated tools, such as foundational models (e.g., MACE) or quantum-inspired representations (e.g., SPAHM and MAOC1) are not easily and directly transferrable to periodic materials due to the need to fine-tune the models on target materials, sparsity of high-quality experimental training data, and the higher costs of generating the presentations. In this talk, we will discuss our recent efforts to address these limitations. Focusing on metal-organic and covalent organic frameworks, we will present a new quantum-inspired representation for machine learning tasks and a new fragmentation algorithm2 enabling rational design of these systems. We will also demonstrate how persistent homology can be employed to coarse-grain the representation reducing the computational effort without sacrificing the accuracy of the predictions.

References

M. Ernst, R. Fedorov, A. Calzolari, F. F. Grieser, S. Ber, G. Gryn’ova, preprint DOI: 10.26434/chemrxiv-2025-zbc8x.

S. Llenga, G. Gryn’ova, J. Chem. Phys. 2023, 158, 214116.

TYC Highlight Seminar: Machine-Learned Force Fields for Molecular Simulations Beyond AlphaFold and Empirical Potentials
2025-11-20 15:00 - 17:00 | Denys Holland Lecture Theatre, Bentham House, UCL, 4–8 Endsleigh Gardens, London, WC1H 0EG, United Kingdom
TYC Highlight Seminar: Machine-Learned Force Fields for Molecular Simulations Beyond AlphaFold and Empirical Potentials Share on X

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Alexander Tkatchenko, University of Luxembourg

The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seem to promise a paradigm shift in all-atom simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies (https://doi.org/10.1021/acs.chemrev.0c01111; https://doi.org/10.1021/acs.chemrev.1c00107). These include modeling covalent materials, molecules, molecular crystals, surfaces, and even whole proteins under physiological conditions (https://www.science.org/doi/abs/10.1126/sciadv.adn4397; https://doi.org/10.1021/jacs.5c09558).

In this talk, I will attempt to provide a reality check on these recent advances and on the developments required to enable fully predictive dynamics of complex functional (bio)molecular and material systems. Multiple challenges are highlighted, in particular transferability in chemical space and interatomic interactions that should enable this field to grow for the foreseeable future.

TYC Soiree: Modelling and simulation of biomolecules: pathways, kinetics and catalysis
2025-11-27 15:00 - 17:00 | Denys Holland Lecture Theatre, Bentham House, UCL, 4–8 Endsleigh Gardens, London, WC1H 0EG, United Kingdom
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For anyone attending online:

https://ucl.zoom.us/j/99843406795

Meeting ID: 998 4340 6795

15:00 – 15:40Gabriele Corso, Massachusetts Institute of Technology15:40 – 16:20Marc Van der Kamp, University of Bristol16:20 – 17:00Stefano Motta, University of Milano Bicocca17:00 onwardsDrinks reception at UCL Physics E7

Boltz: Towards Accurate Biomolecular Modeling and Design – Gabriele Corso, Massachusetts Institute of Technology

Accurately modeling biomolecular interactions remains a central challenge in modern biology. Breakthroughs such as AlphaFold3 and Boltz-1 have greatly advanced structure prediction of biomolecular complexes. Building on this progress, we introduced Boltz-2, the first AI model to approach the accuracy of free-energy perturbation (FEP) methods for estimating small molecule–protein binding affinities. Most recently, with BoltzGen, we demonstrated that fine-tuning large-scale structure prediction models for protein design enables a powerful end-to-end pipeline. We validated this pipeline experimentally with multiple wet-lab collaborators, achieving successful designs across a wide range of novel targets.

Gabriele Corso recently received his PhD from MIT CSAIL where his research focused on developing novel ML frameworks to tackle challenging problems in drug discovery and he led the development of popular models in the space including DiffDock, Boltz-1 and Boltz-2.

Mapping Biomolecular Conformational Pathways with Self-Organizing Maps – Stefano Motta, University of Milano Bicocca

Understanding complex biomolecular processes from molecular dynamics (MD) simulations requires interpreting large, high-dimensional datasets. I will discuss how Self-Organizing Maps (SOMs), a type of unsupervised machine learning models, can generate intuitive, low-dimensional representations of the conformational space sampled during these simulations (1). I will then demonstrate how this approach, implemented in our new R package SOMMD(2), can be used to reconstruct molecular pathways in processes such as protein unfolding and ligand binding, and to build transition network models that characterize their key events(1,3).

1. Motta, S., Callea, L., Bonati, L., & Pandini, A. (2022). PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations. Journal of Chemical Theory and Computation, 18(3), 1957–1968.

2. Motta S., Callea L., Mulla S. I., Davoudkhani H., Bonati L., Pandini A. (2025). SOMMD: an R package for the analysis of molecular dynamics simulations using self-organizing map. Bioinformatics, 41(6), btaf308.

3. Callea L., Caprai C., Bonati L., Giorgino T., Motta S. (2024). Self-organizing maps of unbiased ligand–target binding pathways and kinetics. The Journal of Chemical Physics, 161, 135102.

Stefano Motta obtained his PhD in Chemical Sciences from the University of Milano-Bicocca in 2018, where he has been an Assistant Professor since 2022. His research focuses on the development and application of computational methods to investigate the structure and dynamics of biomolecular systems. His current research interests include the use of molecular dynamics to study protein-ligand recognition, the mechanism of action of bHLH-PAS proteins, the characterization of nanosystems for biomedical applications, and the development of machine learning approaches for the analysis of complex simulations.

Multiscale simulations for understanding and engineering enzymes: from QM/MM to ML/MM – Marc Van der Kamp, University of Bristol

Enzymes have excellent potential as selective and efficient biocatalysts for industry. Obtaining enzyme biocatalysts with both the desired selectivity and activity, however, remains a challenge. Atomistic simulations can provide valuable information for rational engineering. Ideally, simulation protocols require limited computational resource (and thus energy) but maintain sufficient accuracy. Here, the development of tools and methods for ‘in silico enzyme screening’ with reaction simulations are discussed, highlighting applications to different enzymes. We have shown that short QM/MM reaction simulations with semi-empirical QM methods can be used to correctly indicate activity for certain enzymes, such as serine beta-lactamases.1 When combined with automated protocols to set up simulations, such as Enlighten2,2 this can result in efficient evaluation of activity and selectivity. We demonstrate how this can be used to obtain key insights into natural beta-barrel Diels-Alderases,3 which are promising stable and stereoselective biocatalysts.

For highly efficient screening of enzyme activity, such that calculations can be used during enzyme (re)design, further increases in efficiency and accuracy are important. Replacing QM by machine-learning (ML) potentials can, in principle, offer QM accuracy at a fraction of the computational cost. However, due to the absence of electrons in ML potentials, properly describing the electrostatic interaction between ML and MM regions, crucial for capturing enzyme catalysis, is a challenge. We have developed the “electrostatic ML embedding” (EMLE) scheme that solves this issue, allowing DFT/MM accuracy.4,5 Here, we show that this method can be applied for enzyme reaction simulations to capture key catalytic effects.

References:

V. H. A. Hirvonen, K. Hammond, E. I. Chudyk, M. A. L. Limb, J. Spencer, A. J. Mulholland and M. W. van der Kamp. J. Chem. Inf. Model. 2019, 59, 3365-3369.

K. Zinovjev and M. W. van der Kamp. Bioinformatics, 2020, 36, 5104–5106.

L. Maschio, et al. Chem. Sci. 2024, 15, 11572-11583; Mbatha et al., Chem. Sci. 2024, 15, 14009-14015.

K. Zinovjev, L. Hedges, R. M. Andreu, C. Woods, I. Tuñón and M. W. van der Kamp. J. Chem. Theory Comput. 2024, 20, 4514–4522.

V. Gradisteanu, E. W. Chan, L. Hedges, M. Malagarriga, R. David, M. de la Puente, D. Laage, I. Tuñón, M. W. van der Kamp, K. Zinovjev. ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-nw9lt.

Marc is Associate Prof. in Computational Biochemistry in the School of Biochemistry in Bristol, and is an expert in biomolecular simulation of enzymes and their reactions. After obtaining a PhD in this field in Bristol (2008), he pursued postdoctoral research at the University of Washington (with Prof. Valerie Daggett) and in Bristol (with Prof. Adrian Mullholland). Then, as a BBSRC David Phillips Fellow (2015-2021), he established a group with PDRAs and PhDs and advanced the use of detailed biomolecular simulation for understanding enzyme biocatalysts and predicting properties of their variants. The main research interests in the group include: enzymes involved in antibiotic resistance, computational simulation methods to aid enzyme engineering and design of biologic drugs, and further understanding the principles of enzyme catalysis and specificity.

TYC Seminar: Ion-Specific Interactions in Nanoconfinement: Insights from Clay-like Materials
2025-12-01 16:00 - 17:00 | Skempton Building Room 201, Imperial College London, South Kensington, London, SW7 2AZ, United Kingdom
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Dr Katerina Ioannidou, CNRS & University of Montpellier

Katerina Ioannidou is a CNRS Research Scientist at the Laboratory of Mechanics and Civil Engineering (LMGC), University of Montpellier. She holds a degree in Physics from the National and Kapodistrian University of Athens and a PhD in Science from ETH Zurich. Before joining CNRS, she was a postdoctoral researcher in the Department of Civil and Environmental Engineering at MIT.

Her research focuses on the physics of porous and disordered materials, with an emphasis on reactive systems such as cement hydrates, clays, and geopolymers. She combines statistical-physics modelling, granular and soft-matter simulations, and 3D imaging and mechanical characterisation to understand how evolving microstructures control macroscopic mechanical and transport properties. Her work aims to establish predictive, multi-scale frameworks for materials that are structurally complex and undergo continuous chemical or environmental transformations.

In 2024, she was awarded the CNRS Bronze Medal for her contributions to the multi-scale physics of amorphous and reactive materials.

Title: Ion-Specific Interactions in Nanoconfinement: Insights from Clay-like Materials

Abstract: Clays provide an archetypal example of matter under extreme confinement, where charged surfaces, hydration layers and ion-specific interactions create forces that cannot be captured by continuum theories. In this talk, I will use clays and clay-like systems as a model to explore how molecular interactions shape mesoscale structure and macroscopic behavior in charged disordered materials.

I will show how potentials of mean force extracted from atomistic simulations reveal the subtle role of hydration structure, dielectric response and counter-ion identity in controlling swelling forces and aggregation. Using imogolite nanotubes and layered aluminosilicates as case studies, I will demonstrate how nanoscale mechanisms translate into mesoscale cohesion, network formation and mechanical response. Finally, I will discuss how similar ideas underpin other reactive or confined materials such as cement hydrates, nanoporous carbons and cohesive granular assemblies, providing a unified physical framework for ion-mediated interactions in disordered solids.

The goal is to illustrate how multiscale modelling—from molecular simulations to coarse-grained descriptions—can reveal the physics of confined electrolytes and emergent cohesion in a broad class of soft and porous materials.

TYC Christmas Party 2025
2025-12-10 15:00 - 18:00 | UCL Physics E7, Gower Place, WC1E 6BN
UCL Physics E3/7

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The Thomas Young Centre invites you all to our annual Festive Celebration event for snacks & drinks, mulled wine (and non-alcoholic alternatives), music, and Christmas inflatables!

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M3-LEC (MMM-Learning, Exchange & Collaboration) TYC-LJC
2026-01-12 09:45 - 17:15 | Graduate Centre Foyer & Lecture Theatre, Queen Mary University of London, Mile End Road, London, E1 4NS, United Kingdom
Thomas Young Centre & Lennard Jones Centre collaborative conference

M3-LEC (MMM-Learning, Exchange & Collaboration) TYC-LJC Share on X

Join us for the 2026 joint Thomas Young Centre and Lennard-Jones Centre conference focusing on materials and molecular modelling. Designed primarily for early career researchers, this event offers opportunities for learning, collaboration, and community building, through talks, poster sessions, and breakout sessions.

This inaugural collaboration brings together TYC’s established network and extensive events programme with LJC’s Cambridge-based seminar programme, covering molecular and material simulations, electronic structures, chemistry, physics, and engineering. By aligning our efforts, we aim to foster deeper connections and shared learning across our communities.

A fantastic opportunity for early career researchers and established researchers alike to quickly build and enhance a broad network and disseminate research ideas.

AI and Machine Learning

Materials Physics/ Biomolecules

ECR Skills

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09:45-10:00Introductions and Registration10:00-10:30Talk 1: Prof. Emilio Artacho, University of Cambridge10:30-11:00Talk 2: Prof. Carla Molteni, King’s College London11:00-11:30Coffee Break11:30-12:45Early Career Researcher Talks12:45-13:30Lunch: Informal Breakout Sessions and Posters13:30-14:00Breakout session 114:00-14:30Parallel Breakout sessions 2&314:30-15:00Breakout session 415:00-15:30Talk 3, Prof. Sophia Yaliraki, Imperial College London15:30-16:00Coffee Break16:00-16:30Talk 4: Prof. Ana Jorge Sobrido QMUL16:30-17:00Talk 5: Prof. Angelos Michaelides, Yusuf Hamied Department of Chemistry, University of Cambridge17:00-17:15Closing Remarks and Awards

Strongly Correlated Materials — a Korean matinée
2026-02-26 09:30 - 11:30 | Kings College London, Room S7.06 - The Strand Building, London, WC2R 2LS
Schedule

09:30am – Ara Go

Data-Driven Bath Fitting for Hamiltonian-Diagonalization DMFT

10:00am – Heung-Sik Kim

Correlation-induced flat bands in two- and three-dimensional transition metal compounds

10:30am – Choong Hyun Kim

From Jahn-Teller Distortions to Spin-Orbital Entanglement: Pathways to Mott Metal-Insulator

11:00am – Bongjae Kim

Strain-Engineered Ruthenates: Controlling Correlated Quantum Phases

Abstracts

Ara Go – Data-Driven Bath Fitting for Hamiltonian-Diagonalization DMFT

Department of Physics, Chonnam National University, Gwangju, Republic of Korea

We develop a machine-learning-based initialization strategy that alleviates a major practical bottleneck of Hamiltonian-diagonalization-based dynamical mean-field theory (HD-DMFT): nonlinear bath fitting. In HD-DMFT, the continuous hybridization function is approximated by a finite set of bath-site energies and hybridization amplitudes obtained from a highly non-convex multivariable optimization. As the number of bath sites increases, this optimization becomes increasingly sensitive to the initial guess and prone to trapping in suboptimal local minima, slowing or destabilizing the DMFT self-consistency loop.

We recast bath fitting as a supervised regression problem and train a kernel ridge regression model to predict near-optimal discrete bath parameters directly from the target hybridization function on the Matsubara axis. A key methodological element is a physically grounded data-generation protocol: rather than random sampling, we construct a diverse training set from tight-binding Hamiltonians of layered-perovskite-like ruthenate models across systematically deformed structures, with high-quality labels obtained from fully converged conventional bath fitting. Time-reversal symmetry is explicitly incorporated in both feature and target representations, reducing effective dimensionality and enforcing physical consistency.

Benchmarks in the non-interacting limit show that the learned initialization systematically reduces the initial fitting error, decreases the number of conjugate-gradient iterations, and improves robustness against local minima over a wide range of bath sizes. We further demonstrate transferability to an interacting HD-DMFT calculation for Sr2RuO4 solved with an adaptive-truncation impurity solver, where the ML initialization yields consistently faster convergence than a symmetry-preserving heuristic baseline while preserving the final fitted solution.

Heung-Sik Kim – Correlation-induced flat bands in two- and three-dimensional transition metal compounds

Department of Energy Engineering, Korea Institute of Energy Technology, Naju-si 58330, Republic of Korea

The exploration of electronic flat bands has recently attracted considerable attention due to their potential to host emergent quantum phenomena, including fractional Chern insulating phases, charge density waves, and superconductivity. Numerous theoretical proposals and candidate materials have been suggested; however, realizing flat bands near the Fermi level remains challenging due to the intricate requirements of lattice structure, chemical composition, and symmetry considerations. In this study, we propose an alternative pathway to achieve flat bands, employing electron correlations in quasi-two- and three-dimensional transition-metal-based compounds.

Firstly, we examine α-RuI3, demonstrating that the interplay between spin-orbit coupling and on-site Coulomb interactions stabilizes flat bands near the Fermi level, thereby underpinning the compound’s peculiar bad-metallic behavior[1,2]. Secondly, we discuss Sc3Mn3Al7SI5, illustrating that flat bands emerge due to the synergy between geometric frustration and Coulomb interactions; these correlation-driven flat bands are proposed as the source of intrinsic ferromagnetic fluctuations observed in this nominally nonmagnetic metal[3]. Lastly, we show our preliminary results on a spinel compound CuV2S4, employing our recent complex-time tensor-network impurity solver[4,5]. This work highlights the crucial role of electron correlations combined with structural and geometric factors in engineering and identifying flat-band systems.

[1] S. Samanta, D. Hong, and H.-S. Kim, Nanomaterials 14, 9 (2023).

[2] D. A. S. Kaib et al., npj Quant. Mater. 7, 75 (2022).

[3] S. Samanta et al., Nat. Commun. 15, 5376 (2024).

[4] J. Huang et al., Nat. Phys. 20, 603-609 (2024).

[5] J. Cha, H.-Y. Lee, H.-S. Kim, Sci. Rep. 15, 37490 (2025).

Choong Hyun Kim – From Jahn-Teller Distortions to Spin-Orbital Entanglement: Pathways to Mott Metal-Insulator

Department of Physics, Ajou University, Suwon, Republic of Korea

Mott metal-insulator transition (Mott MIT) is one of the most prominent emergent phenomena in strongly correlated systems. Unlike conventional band insulators, Mott MIT arises from the interplay of Coulomb interaction, spin-orbit coupling, and lattice distortion, leading to novel phase transitions and electronic states. In multi-orbital systems, the lifting of orbital degeneracy plays a crucial role in determining the MIT. This can be driven by Jahn-Teller distortion, spin-orbit coupling, or a complex interplay of Hund’s coupling and Coulomb U, which can either compete or cooperate in shaping the phase transition.

In this presentation, we will discuss how key factors such as Coulomb U, lattice distortion, Hund’s coupling, and spin-orbit coupling interact to produce intriguing phase diagrams in strongly correlated materials. Specifically, we will focus on two systems: the CuAl₂O₄ spinel, where strong spin-orbit coupling leads to a novel spin-orbital-entangled state, and monolayer SrRuO₃ thin films, where a new type of Jahn-Teller distortion drives the metal-insulator transition. These cases highlight the rich physics underlying Mott MIT and provide insights into the broader implications for correlated electron systems.

Bongjae Kim – Strain-Engineered Ruthenates: Controlling Correlated Quantum Phases

Department of Physics, Kyungpook National University, Dague, Republic of Korea

Layered ruthenates provide a clean platform in which small changes of lattice geometry reshuffle the hierarchy among superconducting, magnetic, and metallic ground states. In this talk, we will discuss how uniaxial and epitaxial strain can be used as tuning parameters to manipulate correlated quantum phases in these systems. For Sr2RuO4, we will discuss the microscopic origin of the counterintuitive emergence of static magnetism under uniaxial strain, underlining the key role played by spin fluctuations. We will further show uniaxial strain can induce lattice softening driven by electronic instabilities and can stabilize distinct magnetic phases. We will then discuss the ruthenate heterostructures, where dimensional confinement and epitaxial strain provide an effective route to engineer competing electronic and magnetic phases that go beyond what can be reached in bulk layered ruthenates.

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TYC & WHPCLondon Early Career Researcher Talks
2026-03-04 15:30 - 18:00 | 1.02, Malet Place Engineering Building, 2 Malet Place, London, WC1E 7JE
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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.

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Upcoming WHPC events to mark International Women’s Day

TYC & WHPC London Early Career Researcher Talks3:30pm-6pm GMT, 4 March 2026, 1.02, Malet Place Engineering Building, UCL

WHPC Pittsburgh: Powered by AI: Best Practices for Staying Motivated and Working Smarter1-1:30pm PA (6pm UK time), 6 March 2026, ONLINE

Great Plains WHPC Network: Panel Discussion: “A Day in the Life of HPC System Administrator”12pm CT (6pm UK time), 11 March 2026

Cambridge and East Anglia WHPC: Queens’ Conversations – Impactful Women – International Women’s Day 20264pm-5:30pm GMT, 10 March 2026

TYC Soft & Bio Matter soiree: Gianni De Fabriitis & Daniel Cole, Newcastle
2026-03-19 16:00 - 18:00 | Harrie Massey Lecture Theatre, UCL, 25 Gordon Street, London, WC1H 0AY
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Data-driven Interatomic potentials for computer-aided drug design – Daniel Cole

Drawing on computational methods that are based around training to extensive condensed phase physical property and quantum mechanical datasets, I will describe some of our efforts to design accurate and transferable inter- and intra-molecular potentials, with a view to applications in condensed phase atomistic modelling and computer-aided drug design.

I will explain how recent collaborations with the Open Force Field Initiative

(https://openforcefield.org) enable the automated development of fast, accurate force field models. I will describe the development of a graph neural network based charge model targeting accurate electrostatic properties of organic molecules, and the use of Open Force Field infrastructure to rapidly train valence parameters on the GPU. Finally, I will describe MACE-OFF, a transferable force field for organic molecules created using state-of-the-art machine learning technology and first principles reference data.

Bio: Dr Daniel Cole is a UKRI Future Leaders Fellow and Reader in Computational Chemistry at Newcastle University. He has worked previously as a Marie Curie Research Fellow in the group of Prof William Jorgensen at Yale University, and as a Research Associate in the group of Prof Mike Payne at the University of Cambridge. He is a principal investigator at the Open Force Field Initiative and sits on the management group of the CCPBioSim collaborative computational project.

Speak to a Protein: AI Co-Scientists for Interactive Drug Discovery – Gianni De Fabriitis

In this talk, we introduce Speak to a Protein, an interactive multimodal AI co-scientist for drug discovery. The system brings together scientific literature, structural biology, ligand knowledge, molecular visualization, and code execution into a single conversational interface. It can answer questions grounded in a live 3D molecular scene, highlight and manipulate structural features, retrieve and synthesize evidence across sources, and generate analyses on demand, explaining results through words, graphics, and interactive views.

Rather than treating AI as a passive search or summarization tool, Speak to a Protein points to a new model of scientific interaction: one in which researchers collaborate with systems that help them think, interrogate evidence, and generate hypotheses in real time. We show how this capability can accelerate tasks such as identifying binding pockets, comparing conformational states, exploring structure-activity relationships, and moving rapidly from question to insight.

More broadly, this work suggests a future in which AI co-scientists lower the barrier to complex molecular reasoning, make advanced analysis more widely accessible, and help reshape how discovery science is done.

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For anyone attending online:

Join Zoom Meetinghttps://ucl.zoom.us/j/99936321012?pwd=[REDACTED]

Meeting ID: 999 3632 1012Passcode: [REDACTED]

1st TYC Annual Lecture: Photon-Mediated Interactions and Quantum Material Control via QEDFT, Prof. Angel Rubio
2026-03-26 16:00 - 18:00 | Imperial College London, Room G20 - Royal School of Mines, London, SW7 2AZ
1st TYC Annual Lecture: Photon-Mediated Interactions and Quantum Material Control via QEDFT, Prof. Angel Rubio Share on X

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Join us for a special lecture in G20, Royal School of Mines followed by a drinks reception in G01.

This is also a hybrid event. For those who cannot attend in person you can join online via link.

Dr Angel Rubio, Max Planck Institute for the Structure and Dynamics of Matter & Initiative for Computational Catalysis (ICC) and Center for Computational Quantum Physics (CCQ) Flatiron Institute

Prof. Angel Rubio received his PhD in Physics with honors from the University of Valladolid in 1991 where he did fundamental work on the structural and optical properties of metallic clusters. Then moved to a postdoctoral position at UC Berkeley-Physics (92-95) where he predicted a new type of boron-nitride nanotubes (PRB1994) triggering their ensuing experimental synthesis. Between 1994 and 2001 as Professor at UVA he started the ab initio materials research open-source project octopus used now by over 1000 groups worldwide. Diverse Professorships at École Polytechnique Paris, FU Berlin and Montpellier followed. In 2001 he moved as Chair of Condensed Matter Physics at UPV/EHU. There he engaged in highly successful work on modeling of excited-state properties of materials and nanostructures setting the foundations of modern theoretical spectroscopy (RMP2002). In August 2014 he accepted the position as Max Planck Director. There he has pioneered the development of quantum electrodynamical density functional theory (QEDFT), a novel theoretical framework for strong light-matter phenomena in chemistry and materials sciences (PNAS2015, Nat.Rev.Chem.2018). His work has been recognized by several awards, including the 2023 Spanish National Physics Prize “Blas Cabrera” 2018 Max Born medal and prize, 2016 Medal of the Spanish Royal Physical Society and the 2014 Premio Rey Jaime I for basic research, and more, and elected member of different academies, including the German Leopoldina Academy and Berlin-Brandenburgischen Akademie der Wissenschaften, the European Academy of Sciences, the Academia Europaea, and a foreign associate member of the National Academy of Sciences (USA).

Title: Photon-Mediated Interactions and Quantum Material Control via QEDFT

Abstract: The quantum vacuum is not empty: confined electromagnetic modes in cavities can mediate interactions that reshape material ground states. Embedding Cavity materials engineering is an emerging field at the intersection of quantum optics and condensed matter physics, where the quantum vacuum fluctuations of confined electromagnetic fields can be harnessed to control and design material properties at equilibrium. Embedding quantum materials inside optical or microwave cavities enhances light–matter coupling to the point where even the vacuum field can induce macroscopic changes—such as shifts in superconductivity, magnetism, Dirac gaps, Fermi velocity, or interlayer spacing—without any external driving or photon excitation. This “dark” regime fundamentally differs from traditional light-driven approaches and opens a new route for modifying the ground state of matter.

Describing these effects requires theoretical frameworks that go beyond standard electronic structure methods. Quantum Electrodynamical Density Functional Theory (QEDFT) incorporates quantized photon fields directly into ab initio simulations, providing a first-principles platform to predict cavity-induced modifications of electronic, magnetic, and structural properties. Complementary Hartree–Fock and many-body approaches reveal how photon-mediated interactions, including anisotropic mode effects, can control correlations and optical responses in two-dimensional and van der Waals materials.

In this talk, I will present the principles of QEDFT, highlight recent experimental and theoretical breakthroughs in cavity-engineered quantum materials, and discuss emerging opportunities where vacuum fluctuations, rather than classical light, become a new tool for controlling correlated quantum phases.

TYC soiree: Non-adiabatic dynamics
2026-04-09 15:00 - 17:00 | UCL Physics A1/3, Physics Building, Gower Street, London, WC1E 6BT, United Kingdom
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Join online: https://ucl.zoom.us/j/93561129864?pwd=[REDACTED]

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Theory and simulation of ultrafast processes in molecules – Federica Agostini, Sorbonne University, Paris

The interaction of light and matter is responsible for a variety of photophysical and photochemical phenomena occurring in nature, like photosynthesis, in the human body, like vision, and in technological devices, like photovoltaics. Theoretical modeling of these phenomena requires to be able to describe the complex interplay of electronic and nuclear motion beyond the Born-Oppenheimer approximation [1], ie including nonadiabatic effects, over ultrafast time scales ranging from femtoseconds to picoseconds.

The exact factorization of the electron-nuclear wavefunction is a formalism introduced in 2010 by Gross and coworkers to analyze and to simulate nonadiabatic processes [2]. Its original electron-nuclear formulation has been used to derive various flavors of trajectory-based algorithms [3,4] to simulate ultrafast relaxation processes initiated by photoexcitation, like photoisomerizations or photodissociations. However, extensions of the original formalism to treat electron-only systems (exact electron factorization) and photon-electron-nuclear systems (exact photon-electron-nuclear factorization) have been proposed to develop density functional theory or to study photodynamics in the strong light-matter coupling regime [5].

In this talk, I will present an introduction to the theory of nonadiabatic ultrafast dynamics with the exact factorization and I will give an overview of its recent applications.

[1] F. Agostini, B. F. E. Curchod, WIREs Comput. Mol. Sci. (2019).[2] L.-M. Ibele, E. Sangiogo Gil, E. Villaseco Arribas, F. Agostini, Phys. Chem. Chem. Phys. (2024).[3] C. Pieroni, E. Sangiogo Gil, L.-M. Ibele, M. Persico, G. Granucci, F. Agostini, J. Chem. Theory Comput. (2024).[4] L.-M. Ibele, E. Sangiogo Gil, P. Schürger, B. Le Dé, R. Noc, F. Agostini, J. Chem. Theory Comput. (2026).[5] S. Giarrusso, P. Schürger, F. Agostini, arXiv:2602.23914 [physics.chem-ph] (2026).

Improving the accuracy of nonadiabatic surface-hopping simulations – Jonthathan Mannouch, MPSD, Hamburg, Germany

Fewest-switches surface hopping (FSSH) is one of the most popular approaches for simulating photochemical experiments [1], even though it suffers from problems of inconsistency and overcoherence that often significantly degrade its accuracy.

For example, FSSH is unable to correctly describe the dynamics under strong electromagnetic pulses [2,3], such that a fully satisfactory approach for simulating the photoexcitation step of many experiments is currently lacking. Additionally, using FSSH in systems containing a dense manifold of electronic states is also challenging[4,5], because trivial crossings must be correctly accounted for.

In this talk, I will discuss some of my recent work in alleviating these problems in surface-hopping based simulations. First, I will demonstrate how the advantageous features of a newly developed surface-hopping algorithm (the mapping approach to surface hopping [6]) can be utilized to provide an improved description of the photoexcitation step for a series of molecular systems. Finally, I will present an improved expression for the FSSH hopping probability, which in tandem with state tracking provides a robust strategy for computing charge mobilities in molecular materials.

[1] J. E. Subotnik et. al., Annu. Rev. Phys. Chem. 2016, 67, 387–417.[2] B. Mignolet, B. F. E. Curchod, J. Phys. Chem. A 2019, 123, 3582–3591.[3] T. Fiedlschuster, et al., Phys. Rev. A, 95, 063424 (2017)[4] T. Qiu, C. Climent, J. E. Subotnik, J. Chem. Theory Comput. 19, 2744-2757 (2023)[5] A. Carof, S. Giannini, J. Blumberger, Phys. Chem. Chem. Phys. 21, 26368 (2019)[6] J. R. Mannouch, J. O. Richardson, J. Chem. Phys. 2023, 158, 104111.

TYC Early Career Researchers' 2026 Easter Bonanza
2026-04-17 17:00 - 21:00
TYC Early Career Researchers' 2026 Easter Bonanza Share on X

Happy Easter from the TYC ECR Committee!

As part of our mission, we want to enhance socialising and networking outside of the academic environment with a series of events spread through the academic year.

Hence, we are delighted to invite you to our Easter event, which will take place the 17th of April at 5 pm in UCL —venue to be announced with a Teams calendar invite later on.

We have prepared exciting activities for everyone to take a part of. Join us and meet your fellow peers!

Please send a confirmation email to Britanny (britanny.klassen_gonzalez@kcl.ac.uk), so that we can keep track of anyone wanting to attend, for organisation purposes.

All the best from us,The TYC ECR Committee

TYC Recently Appointed Academic Talks: Angela Casarella, Imperial, Francisco Martin-Martinez, King’s, Ricardo Grau-Crespo, QMUL
2026-04-30 14:00 - 17:00 | UCL Physics A1/3, Physics Building, Gower Street, London, WC1E 6BT, United Kingdom
TYC Recently Appointed Academic Talks: Angela Casarella, Imperial, Francisco Martin-Martinez, King’s, Ricardo Grau-Crespo, QMUL Share on X

Venue: UCL Physics A1/3 (top floor), followed by networking in E7 (ground floor)

To Thomas Young Centre runs a continuous programme of Recently Appointed talks to welcome new PIs to the TYC, and to introduce them and their research to the community.

This session introduces Angela Casarella from Imperial, Francisco Martin-Martinez from King’s, and Ricardo Grau-Crespo from QMUL, to the TYC.

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Computational modelling of nature-inspired bio-based materials – Francisco Martin-Martinez, King’s College London

Valorising extensively available biomass wastes, developing biobased materials, and mimicking nature in its ability to design materials for circularity as well as performance are some of the avenues to achieve a more sustainable development. In our lab, we seek material building blocks in biomass waste and non-critical material sources, and we investigate structure-property relationships, assembly, and degradation mechanisms of biomolecules and biomass materials. We use computational chemistry, atomistic modelling, and machine learning to develop molecules and materials with applications in precision agriculture, self-healing infrastructure, or energy storage.

Towards a Virtual Laboratory for Clay: from phenomenology to particle-scale modelling – Angela Casarella, Imperial College London

The mechanical behaviour of clay is typically described using macroscopic constitutive models, which are largely phenomenological and do not explicitly account for the underlying particle-scale mechanisms governing deformation and strength. Bridging this gap requires a mechanistic understanding of interactions between individual clay platelets, where anisotropy, electrochemical forces, and pore fluid play a central role.

In this talk, I present a multiscale framework combining coarse-grained molecular dynamics (CGMD) and finite element modelling (FEM). CGMD is used to simulate the collective behaviour of anisotropic clay platelets, while FEM resolves electrochemical interactions and provides particle-to-particle constitutive laws that inform the simulations.

These modelling approaches are supported by synchrotron nano-holo-tomography, enabling 3D imaging of clay particles in their natural saturated state and providing experimental validation of particle geometry, arrangements and spacing.Together, these developments contribute to a virtual laboratory for clay, enabling a transition from phenomenological descriptions to predictive, physics-based modelling.

TYC Junior Research Fellowship talks
2026-05-13 13:00 - 15:00 | UCL Physics A1/3, Physics Building, Gower Street, London, WC1E 6BT, United Kingdom
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JRF Awardees present the outcomes of their visit to the TYC at a seminar at UCL.

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Gianmarco Biagi, University of Bologna – A computational study of polaron formation, hopping mechanisms, and dynamics in amorphous SiO₂

I first generate realistic amorphous structures via melt–quench procedures, then analyse polaronic states formed by additional electrons using density functional theory.

The aim of my work is to characterise polaron hopping between stable localisation sites and study the associated dynamics through ab initio molecular dynamics.

Esmée Berger, Chalmers University – Connecting ongoing work at Chalmers on machine-learned potentials and large-scale atomistic simulations with the TYC community.

I am working on theoretical and computational modelling of molecular materials.

My project demonstrates how machine-learned models can be combined with quantum simulation techniques to study complex interfacial systems relevant to chemistry, materials science, and nanotechnology.

The talks will be followed by snacks, refreshments and networking in UCL Physics E7.

TYC 8th Energy Materials workshop: From Electron and Phonon Interactions to Net Zero
2026-06-01 13:30 - 2026-06-03 18:30 | King’s College London
Venue: The Great Hall, King’s College London, Strand

Materials for energy harvesting are pivotal to global decarbonisation efforts and the prevention of climate breakdown. This workshop will focus on photovoltaic and thermoelectric materials, which generate electricity from solar energy and waste heat, respectively. While both technologies are relatively mature and commercially available, their adoption and the breadth of their applications could increase significantly if the efficiency of their energy conversion processes were substantially improved.

TYC 8th Energy Materials workshop: From Electron and Phonon Interactions to Net Zero Share on X

Achieving such improvements requires a deeper understanding of the fundamental interactions that govern material properties, including electron-phonon and electron-electron interactions, as well as interactions with defects and external perturbations such as light. Recent advances in modelling techniques have enabled unprecedented insight into these processes. The workshop will bring together leading experts in these areas to discuss recent breakthroughs and identify new directions for dramatically enhancing the performance of thermoelectric and photovoltaic materials.

Photovoltaic and thermoelectric technologies often rely on similar classes of materials, including inorganic bulk compounds and their nanostructured forms, and more recently, two-dimensional, organic, and hybrid materials. In photovoltaics, the operation is typically governed by electron-phonon, electron-electron, and electron-defect interactions, alongside coupling with photons. In thermoelectrics, phonon-phonon and electron-phonon interactions are considered central, together with phonon-defect and electron-defect interactions. Therefore, electron-phonon and electron-defect interactions are of significant interest to both communities.

However, emerging research has revealed a deeper set of commonalities between photovoltaics and thermoelectrics. For instance, electron-electron interactions play a crucial role in accurately modelling electron-phonon interactions in narrow-bandgap and intermetallic thermoelectric materials. In halide perovskites, strong phonon-phonon interactions can significantly influence photovoltaic performance. Similarly, plasmons, typically employed to enhance solar absorption in metallic nanostructures, may also benefit thermoelectric materials with high doping levels. Finally, polarons – quasiparticles formed by electrons interacting strongly with lattice vibrations are increasingly recognised as relevant to both fields, particularly in oxides, organic and two-dimensional materials.

This workshop will highlight recent advances in theoretical and computational methods used to characterise the interactions in realistic materials. Several invited talks will also explore the application of modern AI and machine learning techniques for the discovery of novel photovoltaic and thermoelectric materials. Approximately half of the invited presentations will focus on experimental research, including the synthesis of new materials and the characterisation of key interaction mechanisms. Together, these contributions aim to identify the most pressing challenges in designing next-generation materials with significantly improved energy conversion efficiencies.

Registration

Register for the workshop here:

Registration

The registration deadline is 1 May 2026

If you are attempting to register from a medical, educational or governmental institution whether working onsite, or remotely from home, a firewall may prevent you from making the booking. You will therefore need to use another internet connection. You should also use either a laptop or PC to make the booking, and not iPhone or tablet, and either Firefox or Microsoft Edge rather than Google Chrome.

Invited speakers

Dr. Keith Butler, University College London, UK

Prof. Emiliano Cortes, Ludwig Maximilian University of Munich, Germany

Dr. Jennifer Coulter, Flatiron Institute, USA

Prof. Janine George, Friedrich Schiller University of Jena, Germany

Dr. Samuele Giannini, CNR Pisa, Italy

Prof. Feliciano Giustino, University of Texas Austin, USA

Prof. Maria Ibanez, Institute of Science and Technology, Austria

Prof. Jenny Nelson, Imperial College London, UK

Prof. Neophytos Neophytou, University of Warwick, UK

Prof. Yu Pan, Southwest University, China

Prof. Andrej Pustogow, Technical University of Vienna, Austria

Prof. Sivan Refaeli-Abramson, Weizman Institute of Science, Israel

Prof. Henning Sirringhaus, University of Cambridge, UK

Prof. Kevin Sivula, Ecole Polytechnique Federale de Lausanne, Switzerland

Prof. G. Jeffrey Snyder, Northwestern University, USA

Dr. Terumasa Tadano, National Institute for Materials Science, Japan

Prof. Matthieu Verstraete, University of Utrecht, Netherlands

Abstract submission

In addition to invited talk, we offer participants the opportunity to present their work through contributed talks (15 minutes + 5 minutes Q&A) and posters.

Submit your abstract

The deadline for applications for contributed talks is 15 April 2026.

The deadline for poster abstracts is 1 May 2026.

We may be able to provide some financial assistance for delegates who experience financial strain byregistering for this workshop. Please send an email to the organising committee at tyc-administrator@ucl.ac.uk justifying your reason for applying for support to attend the meeting.

Sponsors

Generously sponsored by Psi-K, CCP9 and CECAM JC Maxwell

Contact

Ivana Savic – ivana.savic@kings.ac.uk

Organisers:Jochen Blumberger – University College LondonAlex Ganose – Imperial College LondonJohannes Lischner – Imperial College LondonAmel Mazari – Imperial College LondonIvana Savic – King’s College LondonAlex Shluger – University College LondonKaren Stoneham – University College LondonJan Tomczak – King’s College LondonMartijn Zwijnenburg – University College London

By registering for this conference, you agree to our code of conduct for the event.

Code of Conduct

We value the participation of every member of the materials and molecular modelling community and want to ensure that everyone has an enjoyable and fulfilling experience, both professionally and personally. Accordingly, all participants of the 7th Energy Materials Workshop are expected to always show respect and courtesy to others. The TYC and its partners strive to maintain inclusivity in all of our activities. All participants (staff and students) are entitled to a harassment-free experience, regardless of gender identity and expression, sexual orientation, disability, physical appearance, body size, race, age, and/or religion. Harassment in any form is not acceptable for any of us. We respectfully ask all attendees of the 7th Energy Workshop to kindly conform to the following Code of Conduct:

Treat all individuals with courtesy and respect.

Be kind to others and do not insult or put down other members.

Behave professionally. Remember that harassment and sexist, racist, or exclusionary jokes are not appropriate.

Harassment includes, but is not limited to, offensive verbal comments related to gender, sexual orientation, disability, physical appearance, body size, race, religion, sexual images in public spaces, deliberate intimidation, stalking, following, harassing photography or recording, sustained disruption of discussions, and unwelcome sexual attention.

Participants asked to stop any harassing behaviour are expected to comply immediately.

Contribute to communications with a constructive, positive approach.

Be mindful of talking over others during presentations and discussion and be willing to hear out the ideas of others.

All communication should be appropriate for a professional audience, and be considerate of people from different cultural backgrounds. Sexual language and imagery are not appropriate at any time.

Challenge behaviour, action and words that do not support the promotion of equality and diversity.

Arrive at the conference events punctually where possible.

Show consideration for the welfare of your friends and peers and, if appropriate, provide advice on seeking help.

Seek help for yourself when you need it.

Your data

Thank you for your interest in attending this workshop. Any information collected from you will be used to help us to organise the event, and to contact you with details relevant to the event only.

TYC Postgraduate Student Day 2026
2026-06-10 09:30 - 18:00 | The Great Hall, King’s College London, Strand, London, WC2R 2LS, United Kingdom
Great Hall, King’s College London, Strand

TYC Postgraduate Student Day 2026 Share on X

The TYC Student Day is a one‑day celebration showcasing PhD research in the theory and simulation of materials and molecules across the four London Colleges of the Thomas Young Centre (UCL, Imperial, King’s and QMUL), as well as Brunel University London and London South Bank University.

The programme features talks from selected final‑year students, a poster session, and invited guest speakers.

We invite all TYC students to submit abstracts for poster presentations, and final‑year students to submit abstracts for oral presentations. Around 12 talks will be selected (12‑minute presentation + 2‑minute Q&A). All posters from participating institutions will be displayed during the lunchtime poster session and again during the drinks reception at the end of the day.

Cash prizes will be awarded for the Best Talk and Best Poster.

Register and submit your abstract

Abstract submission and registration deadline: Sunday 17 May 2026

Schedule:

Invited speakers:

3rd TYC Early Career Award Symposium 2026
2026-06-25 15:30 - 17:00 | Graduate Centre Foyer & Lecture Theatre, Queen Mary University of London, Mile End Road, London, E1 4NS, United Kingdom
3rd TYC Early Career Award 2026 Share on X

The TYC Early Career Prize, will be awarded to an early career researcher in recognition of their original published research in the theory and/or simulation of materials or (bio)molecules.

Are you an early career postdoctoral researcher eager to showcase your work and accelerate your professional growth? The TYC Early Career Prize, established in 2022, is a fantastic opportunity to gain recognition for your original published research in the theory and/or simulation of materials or (bio)molecules. Winning – or even being shortlisted – offers tremendous benefits: a prestigious accolade that strengthens your CV, enhances your visibility in the scientific community, and opens doors to future funding opportunities.

Shortlisted candidates will be invited to present their research at a dedicated in-person Symposium at UCL on 25 June 2026, providing invaluable networking and exposure to leading academics in the field. Plus, the award comes with a £500 prize, underscoring the value placed on your contributions. Don’t miss this chance to elevate your career and position yourself as a rising leader in computational and theoretical science!

Details of how to apply in 2028 can be found here

The awardee will be selected by a panel of academics in the broad field of theory and simulation of materials and molecules.

Register to attend here

Attendance is free but we kindly ask you to register before Sunday 7th June 2026.

TYC Masterclass: TDDFT: from basic theorems to ultra-fast spin dynamics and electronic waterwheels
2026-10-08 13:00 - 15:00
Prof Dr. Eberhard Groß, Fritz Haber Center for Molecular Dynamics

TYC Masterclass: TDDFT: from basic theorems to ultra-fast spin dynamics and electronic waterwheels. Share on X

Venue and timings tbc.

TYC20 - Celebration of the Thomas Young Centre at 20
2026-12-14 09:30 - 2026-12-15 17:30
2026

TYC20 – Celebration of the Thomas Young Centre at 20 Share on X

To mark the Thomas Young Centre turning 20, we will be hosting a 2-day symposium, celebrating 20 years of cutting-edge research in the theory and simulation of materials and molecules at University College London, Imperial College London, King’s College London, Queen Mary University of London and their international collaborators.

This scientific symposium will cover cutting-edge research in 5 sessions dedicated to Electronic Structure Theory, Machine Learning, Functional Materials, Biomaterials and Perspectives on Materials Modelling. A separate session will be devoted to discussions about the future of theory and simulation of materials and molecules with the aim of developing a future Roadmap of Materials Modelling that identifies and articulates the most important challenges in this field over the next 10 years, broad strategies for how they will be overcome, and the likely impact of success in overcoming them for science and industry.

Confirmed Invited Speakers:

Electronic structure

Andreas GrüneisTU WienPaola Gori-GiorgiMicrosoft ResearchLucia ReiningEcole Polytechnique

Machine Learning

Klaus-Robert MuellerTU BerlinTess SmidtMassachusetts Institute of TechnologyKeith ButlerUniversity College London

Biomaterials

Frank NoeMicrosoft CorporationModesto OrozcoInstitute for Research in Biomedicine Barcelona Dominique HooglandKing’s College London

Functional Materials

Karsten ReuterFritz Haber Institut, BerlinGiulia GalliThe University of ChicagoAlessandro TroisiUniversity of LiverpoolLaura GagliardiUniversity of Chicago

Perspective on Materials Modelling

Angelos MichaelidesUniversity of Cambridge Nicola MarzariUniversity of CambridgeMichele ParrinelloItalian Institute of TechnologyAndrea CavalliCECAM

Registration coming soon

Sponsors

The London Centre for Nanotechnology

Organisers

Jochen BlumbergerHugh BurtonDevis Di TommasoJarvist FrostAlex GanoseRicardo Grau-CrespoVenkat Kapil Johannes LischnerCarla MolteniEdina RostaAlex ShlugerKaren StonehamMartijn Zwijnenburg
