MMM Hub & UKCP Conference & User Meeting 2025

IC7, and Denise Coates building, Keele University, Staffordshire, ST5 5AA

The Thomas Young Centre (University College London, Imperial College London, King’s College London, and Queen Mary University of London) and its partners, the University of Southampton, Brunel University London, and the University of Reading take great pleasure to announce the MMM Hub and UKCP Conference and User Meeting 2025, to be held this year at Keele University, between 15 – 18 September 2025. 

We are excited to announce that the Hub Conference will be preceded by a meeting of the United Kingdom Car-Parrinello Consortium (UKCP) community, from Monday lunchtime to Tuesday lunchtime. Crossover talks will take place on Tuesday morning which will be of interest to everyone.

A mix of leading expert invited and contributing speakers will deliver talks in state-of the art materials simulation techniques and software developments in High Performance Computing. Contributed talks from MMM Hub Users will inform the scientific innovations taking place at the MMM Hub, addressing advanced materials, biological and soft matter, catalysis, multi-scale modelling, materials discovery and design and the impacts to society and industry seen through simulation of materials at the atomic scale. Attendees will be exposed to the latest technological advances in HPC, which continues to play a fundamental role in driving forward the progress of computational science, with a focus on software development and hardware advances. 

This 6^th edition of the annual MMM Hub Conference will once again bring MMM Hub users and collaborators of this thriving community together, alongside hardware manufacturers HPC and Intel, and the first-class team who are key to the operational success of ‘Young’ at the Hub. 

We invite abstract submissions for contributed and 2-minute flash talks from across the community. We also invite participants, particularly graduate student users of the Hub, to contribute A1-size, portrait orientation posters of their research. The posters will be on display to participants throughout, and at a drinks reception and Poster Presentation.

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Conference programme

Monday 15th September 2025 – UKCP meeting – IC7, (51 on the map at the bottom of the page)

Tuesday 16th September 2025 IC7 am, Denise Coates Building pm

Wednesday 17th September 2025 – Denise Coates Building & dinner in The Salvin Room, Keele Hall

Thursday 18th September 2025 – Denise Coates Building

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Registration for the conference is separate to submitting your abstract. 

Please submit your abstract and dietary requirements, and register using the following two links: 

We may be able to provide some financial assistance towards early career delegates’ participation.  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. 

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Invited speakers

First Principles Calculations of Temperature Dependent Exciton Binding Energies and Dissociation Rates in Semiconductors and Insulators – Marina Filip, University of Oxford

In this talk, Marina will present a recent first principle framework that have been developed to understand the impact of ionic vibrations on the binding energy, fine structure and dissociation of excitons in semiconductors and insulators[1,2]. Our new framework builds upon standard state-of-the art Bethe-Salpeter Equation [3], and includes the effect of ionic vibrations at the level of the electron-hole interaction kernel.

Marina will first introduce the theoretical background of this approach, from the point of view of scattering theory [4]. Furthermore, Marina will describe the implementation, and discuss its applications to several examples of semiconductor and insulators studied recently [4-5]. These applications will be discussed, starting from model theoretical approaches within the Wannier-Mott and Frohlich models, followed by direct and fully converged first principles calculations of exciton binding energies and dissociation rates for binary and ternary semiconductors andinsulators [1,2,4,5]. The talk will show how the recently developed framework allows for compute temperature dependent exciton binding energies and exciton dissociation rates with good accuracy, and trends in agreement with experimental measurements.

References:

[1] Filip, Haber & Neaton, Phys. Rev. Lett., 127, 067401 (2021).
[2] Alvertis, Haber, Li, Coveney, Louie, Filip & Neaton, Proc. Natl. Acad. Sci, 121, 30,
e2403434121 (2024).
[3] Rohlfing & Louie, Phys. Rev. Lett. 81, 2312 (1998).
[4] Coveney, Haber, Alvertis, Neaton & Filip, Phys. Rev. B, 110, 5, 054307 (2024).
[5] Gant, Alvertis, Coveney, Haber, Filip & Neaton, arXiv:2504.00110 (2025).
Work supported by the EPSRC, with computational resources from TACC at UT Austin.

An exploration of molecular structures and reaction pathways using adaptive learning and neural networks – Vanda Glezakou, Oak Ridge National Laboratory
Computer simulations, modern algorithms and data science have elevated our ability to better understand chemical structure, reactivity and reactive pathways. Determining transition states in large molecular models still constitutes a computational challenge due to the increasing number of comparable configurational isomers and intermediates. In my presentation, I will summarize our recent work in developing a computational protocol that explores minima and intermediates on a potential energy surface through an adaptive learning global optimization process. For a given reactive scheme, once a set of low-lying reactants and products is identified, generative adversarial networks (GANs) are used to connect a given set of initial and final states. For example, an ensemble of N reactant and M product states can potentially lead to up to NxM reactive processes and associated transition states. GANs are able to identify energy barriers connecting reactants and products at a fraction of the computational cost, facilitating the discovery of reaction pathways, the construction of kinetic models and extraction of descriptors of reactivity. Examples from the literature and our current research will be also presented and discussed.

Vassiliki-Alexandra Glezakou,^* Difan Zhang, Roger Rousseau¹ Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37830

Walking the Edge: Developments in Integrated Materials Design for Alternative Energy Technologies – Denis Kramer, Helmut Schmidt University

Strong electron correlations in Novel Battery materials – Andrew J. Morris, University of Birmingham
The lithium nickel manganese cobalt oxides, LiNixMnyCozO2 (x+y+z=1) (NMC) are a promising family of materials for the cathodes of lithium-ion batteries (LIB). The Ni-rich NMCs especially, exhibit excellent performance as high-voltage cathode materials, enabling batteries with high energy densities and high capacities of around 200- 275mAh/g. However Ni-rich NMCs are prone to structural instabilities and oxygen loss leading to electrode degradation, a hurdle that must be overcome before widespread commercialisation.

Density-functional theory (DFT) is now the standard modelling technique for atomistic physics, chemistry and materials science. It allows us to solve a single-particle Schrödinger-like equation for the energies of electrons in molecules and solids, thereby allowing us to deduce the material’s crystal structure and properties. I introduce DFT and show how it can clarify the complex behaviour of a class of LIB cathodes, the tungsten niobates. Indeed, this behaviour may then be rationalised within the much simpler crystal-field theory.

However, for describing the crystal and electronic structure of NMCs, DFT falls short due to a lack of ability to account for strong electron correlations. I introduce the more advanced dynamical-mean-field theory (DMFT) and show that it correctly describes the electronic properties of the NMC family. This, in turn allows us to uncover the mechanism of oxygen loss on delithiation of NMC.

Molecular materials: From accurate numbers to detailed chemical insight – Felix Plasser, Loughborough University
Molecular materials provide a highly promising new design space for the development of solar cells, light sources, and batteries. Tremendous effort is invested in developing optimized molecules for these applications. Computational methods have become in many cases powerful enough to provide accurate numbers and, thus, accurately predict the properties of interest. However, new challenges come into play when interpreting the results of the computations in order to obtain general chemical insight and, ultimately, develop new design guidelines. It is the purpose of this talk to present our computational tools (1,2) allowing to gain detailed insight even from challenging computations on complex systems and to illustrate the further path of developing general design rules.

To date only a small number of design rules exist, mostly based on the energies and shapes of the frontier molecular orbitals (FMO), meaning that extensive screening is often necessary. It is the purpose of this work to highlight two alternative strategies, going beyond the standard FMO picture, to explain photophysical behavior and ultimately design new molecules: (i) modulation of singlet-triplet gaps via the transition density, and (ii) tuning of excitation energies via excited-state aromaticity.

This talk will first address the development of new design rules for materials with large singlet-triplet gaps, as are needed for singlet fission solar cells. Previously, we have shown that the transition density provides an intuitive way for explaining, both, optical brightness and singlet-triplet gaps (3). Applied to the case of singlet fission, this framework was used to devise three now rules for maximizing S₁/T₁ gaps: (i) reducing the number of p-electrons, (ii) localizing the excited electrons within the p-system, and (iii) optimizing specific through-space interactions (4, 5). We highlight the applicability of this model bridging from simple hydrocarbon backbones to realistic dyes.

As a second example, we will investigate the optical properties of bridged p-conjugated diradicals. Firstly, we will discuss the different types of diradical, zwitterionic and charge-transfer states that are accessible in these systems (6). Using this framework we will explain the unexpected absorption and luminescence properties of a cyclopenta-dithiophene bridged tris(2,4,6­trichlorophenyl)methyl (TTM) diradical (7).

References

1. F. Plasser. JCP, 2020, 152, 084108.
2. F. Plasser, A. Krylov, A. Dreuw. WIREs CMS, 2022, 12, e1595.
3. P. Kimber, F. Plasser. PCCP, 2020, 22, 6058
4. A. V. Girija, W. Zeng, W. K. Myers, R. C. Kilbride, D. T. W. Toolan, C. Zhong, F. Plasser, A. Rao, H. Bronstein. JACS, 2024, 146, 18253
5. W. Zeng, C. Zhong, H. Bronstein, F. Plasser. ANIE, 2025, DOI: 10.1002/anie.202502485.
6. L. Matasović, H. Bronstein, R. H. Friend, F. Plasser. Faraday Disc. 2024, 254, 107.
7. C. Yu et al. Sci. Adv. 2024, 10, DOI: 10.1126/sciadv.ado3476.

Multiscale Modelling : An Industrial Perspective – Misbah Sarwar, Johnson Matthey

Computational techniques to model material properties and catalytic behaviour have now become mainstream tools in an industrial setting. This is due to two main factors: improved algorithms that accurately model material behaviour and increased computational power enabling faster simulations. As such, multi-scale simulations, ranging from electronic structure to continuum-based approaches have become embedded in product development cycles, innovating the way in which new products are developed.

The talk will give an overview of how multi-scale modelling combined with advanced characterization techniques are being used in industry to understand the structure and activity of catalytic materials that are used to accelerate the transition to net zero. Multi-scale modelling aims to tackle the “grand challenge” of simulating catalytic processes by bridging atomic, molecular, pore, and reactor scales. However, it brings substantial challenges due to the complexity and diversity of phenomena involved, combined by the difficulties in aligning differences in temporal and spatial scales and handling the computational demands across each model layer. Using methane oxidation as a test case a multiscale workflow developed as part of the EU funded ReaxPro project will be presented. The developed models were validated against experimental data collected through different reactive characterisation techniques. Model predictions demonstrated reasonable agreement with experimental results without any experimental fitting of parameters, highlighting the workflow’s potential for tackling the complexities inherent to industrial catalytic processes. The talk will also discuss how newly developed approaches such as MLIPs might fit into such a workflow and be used to accelerate the catalyst discovery process.

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This year’s MMM Hub Conference is supported by Keele University School of Chemical and Physical Sciences, Hewlett Packard Enterprise, AWE, CCP5, CCP-NC, The American Society for Mechanical Engineers (ASME), RSC Advances, RSC Physical Chemistry Chemical Physics (PCCP), RSC Digital Discovery and RSC Molecular Systems Design & Engineering (MSDE)

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Getting to Keele University

• How to find us – Keele University

ACCESS

Suggested hotels:

• Courtyard Keele Staffordshire – https://www.marriott.com/en-gb/hotels/manck-courtyard-keele-staffordshire/overview/ (on campus hotel – 0.2 miles from venue)
• Travelodge Newcastle Under Lyme – https://www.travelodge.co.uk/hotels/424/Newcastle-Under-Lyme-Central-hotel (2.2 miles from venue – 7 min by car – 15-20 min by bus) 
• The Crewe Arms Hotel – https://thecrewearmshotelmadeley.co.uk/ (2.5 miles – 5 min by car – 11 min by bus)
• Borough Arms Hotel – https://direct-book.com/borough-arms/properties/directborougharms?locale=en&items[0][adults]=2&items[0][children]=0&items[0][infants]=0&currency=GBP&checkInDate=2024-11-27&checkOutDate=2024-11-28&trackPage=yes – (2.4 miles from venue – 7 min by car – 20-30 min by bus)
• DoubleTree by Hilton Stoke on Trent – https://www.hilton.com/en/hotels/mandidi-doubletree-stoke-on-trent/  (4.8 miles – 13 min by car – 35-55 min by bus)
• Premier Inn Stoke-On-Trent (Hanley) hotel – https://www.premierinn.com/gb/en/hotels/england/staffordshire/stoke-on-trent/stoke-on-trent-hanley.html (4.3 miles from venue – 13 min by car – 45min-1h by bus)
• Premier Inn Stoke/Trentham Gardens hotel – https://www.premierinn.com/gb/en/hotels/england/staffordshire/stoke-on-trent/stoke-on-trent-hanley.html (5.0 miles from venue – 15 min by car – 45min-1h by bus)
• Premier Inn Newcastle Under Lyme hotel – https://www.premierinn.com/gb/en/hotels/england/staffordshire/newcastle-under-lyme/newcastle-under-lyme.html (6.4 miles – 15 min by car – 30-50 min by bus)
• Holiday Inn Stoke on Trent M6, JCT.15, an IHG Hotel – https://www.ihg.com/holidayinn/hotels/gb/en/newcastle-under-lyme/xwhsf/hoteldetail (3.5 miles – 10 min by car – not easy access via public transport)
• Holiday Inn Express Stoke on Trent by IHG – https://www.ihg.com/holidayinnexpress/hotels/gb/en/stoke-on-trent/xwhuk/hoteldetail (6.4 miles from venue – 17 min by car – 1h by bus)

In this link https://www.keele.ac.uk/about/howtofindus/ you can find information on how to travel to Keele University.

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MMM-Hub-conference-2025-privacy-notice

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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 MMM Hub Conference and User meeting are expected to always show respect and courtesy to others.  The MMM Hub 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 MMM Hub Conference and User meeting 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.

MMM Hub Conference 2025 Organising Committee

George Booth, King’s College London
Alejandro Santana Bonilla, King’s College London
Phil Hasnip, University of York
Juliana Morbec, Keele University
Chris Skylaris, University of Southampton
Ed Smith, Brunel University of London
Karen Stoneham, University College London
Matt Watkins, University of Lincoln
Scott Woodley, University College London
Jun Xia, Brunel University of London