MMM Hub & UKCP Conference & User Meeting 2025
15 September 2025 @ 1:30 pm – 18 September 2025 @ 1:30 pm
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 Tuesday lunchtime to Wednesday lunchtime. Crossover talks will take place on Wednesday morning which will be of interest to everyone.
A mix of leading expert keynote and invited 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 6th 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 Nvidia, 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.
Schedule
Monday 15th September 2025
PM – UKCP Meeting
Tuesday 16th September 2025
AM – UKCP / MMM Hub crossover talks
PM – MMM Hub Conference
Wednesday 17th September 2025
AM/PM – MMM Hub Conference
Thursday 18th September 2025
AM – MMM Hub Conference
PM – MMM Hub Management Board Meeting
Registration for the conference is separate to submitting your abstract. Please submit your abstract and dietary requirements, and register using the following two links:
Please use this form to submit your abstract before the deadline of 23:30 on Sunday 13th July 2025.
Please use this form to register for the conference before 23:30 on Sunday 17th August 2025.
Early Bird end date: Sunday 3 Aug 23:30
Standard registration deadline: Sunday 17 August 23:30
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.
Invited speakers
Marina Filip, University of Oxford
Recent results on understanding excitons and exciton-phonon scattering in various semiconductor and insulators using first principles
Vanda Glezakou, Oak Ridge National Laboratory
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.
The talk should be accessible for the non-expert in DFT, and the emphasis is on the different levels of theory, and where they fall short.
Molecular materials: From accurate numbers to detailed chemical insight – Felix Plasser, Loughborough University
Misbah Sarwar, Johnson Matthey
This year’s MMM Hub Conference is supported by Keele University School of Chemical and Physical Sciences AWE, CCP5, 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)
Getting to 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¤cy=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.
MMM-Hub-conference-2025-privacy-notice
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
Karen Stoneham, University College London
Matt Watkins, University of Lincoln
Scott Woodley, University College London
Jun Xia, Brunel University of London
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