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DTSTART;TZID=Europe/London:20250904T140000
DTEND;TZID=Europe/London:20250904T160000
DTSTAMP:20260411T131243
CREATED:20250724T132705Z
LAST-MODIFIED:20250904T123118Z
UID:6798-1756994400-1757001600@thomasyoungcentre.org
SUMMARY:Navigating Technology in Industry and Academia - Afternoon Tea with WHPC & the TYC
DESCRIPTION:Navigating Technology in Industry and Academia – Afternoon Tea with WHPC & the TYC Share on X\n\n\n\n\n\n\n\n\nWe’re excited to welcome Industry experts from Lenovo\, and Teresa Schofield who is a Freelance Chartered Electronic Engineer with a passion for semiconductor and software technologies\, RISC-V\, High Performance Computing (HPC)\, and Open Source. Our speakers will share insights into their career journeys\, current roles\, and how they found their way into the world of HPC. \n\n\n\nFollowing the talks\, we’ll host a panel discussion where you’ll have the opportunity to ask questions and engage with our speakers. The event will conclude with a networking session over some afternoon tea. \n\n\n\n14.00–14.15 Arrival\, registration\, refreshments•    Sign-up for newsletter and mailing list•    Informal welcome and mingling \n\n\n\n14.15-14.45 Lightning Talks •    3 short talks from invited speakers•    Focused insights to spark discussion \n\n\n\n14.45–15.15 Panel Discussion + Audience Q&A•    Moderated discussion with all speakers•    Open floor for questions and reflections \n\n\n\n15.15–16.00 Networking & Refreshments•    Opportunity to connect with speakers and attendees•    Explore collaboration and follow-up ideas \n\n\n\nAttendance is free\, however we do require people to register via the link below.  \n\n\n\n\nRegister here
URL:https://thomasyoungcentre.org/event/navigating-ai-in-industry-and-academia-afternoon-tea-with-whpc-the-tyc/
LOCATION:G06\, Royal School of Mines\, South Kensington\, London\, SW7 2AZ\, United Kingdom
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20250910T150000
DTEND;TZID=Europe/London:20250910T160000
DTSTAMP:20260411T131243
CREATED:20250828T111112Z
LAST-MODIFIED:20250909T190423Z
UID:6879-1757516400-1757520000@thomasyoungcentre.org
SUMMARY:TYC - CCP9 Visiting Professor Seminar: Mark van Schilfgaarde\, NREL
DESCRIPTION:TYC – CCP9 Visiting Professor Seminar: Mark van Schilfgaarde\, NREL Share on X\n\n\n\n\n\n\n\n\n\nRegister here\n\n\n\n\nResponse functions of correlated systems within Green’s function theory \n\n\n\nWe present a detailed examination of one- and two-particle spectral functions in a vari- ety of correlated systems within diagrammatic many-body perturbation theory (MBPT). Diagrammatic Green’s function methods provide a natural path for an ab initio description of many-body phenomena. Diagrams generate both response functions and the effective time-dependent potential\, which is generated from response functions. This makes it a natural vehicle to model probes such as inelastic neutron neutron scattering\, ARPES\, EELS\, and RIXS. However\, much depends on the fidelity of the theory used to generate the Green’s functions. Finding adequate prescriptions for constructing Green’s functions is particularly daunting when systems are strongly correlated. \n\n\n\nIn traditional ab initio formulations\, the potential is calculated at the lowest order (GW) as a perturbative correction to density functional theory. However\, uncontrolled approximations in the reference propagate to MBPT\, which obscures and also limits the range of validity. We present an approach developed within the Questaal community code\, which starts at its lowest level the quasiparticle self-consistent GW (QSGW ) approxima- tion. Self-consistency can sometimes be essential\, as we show for TiSe2 and the 1D cuprate SrCuO2. Through self-consistency discrepancies with experiment become highly system- atic\, allowing us to identify which missing diagrams are the most important. This enables the theory to be refined in a systematic manner. We will show how addition of electron- hole diagrams dramatically improves its fidelity. The need for other diagrams become apparent when spin fluctuations become important. These we include by augmenting QSGW with dynamical mean field theory. \n\n\n\nQSGW is particularly effecting at characterizing spectral functions in magnetic van der Waals insulators. We present a detailed analysis of one- and two-body spectral functions in CrSBr\, a new 2D magnetic system that shows much promise for superseding the well- known transition metal dichalcogenides\, as a medium for integrated circuitry in quantum photonics\, optoelectronics\, and spintronics. Experimental observations of one-body and excitonic spectra\, their dependence on temperature\, magnetic field\, and layer thickness can be explained in detail. These excitons are intermediate between the Frenkel and Wannier limits. We show the connection between MBPT and ligand field theory traditionally used to describe them\, and the range of validity and limits to each.
URL:https://thomasyoungcentre.org/event/tyc-ccp9-visiting-professor-seminar-mark-van-schilfgaarde-nrel/
LOCATION:S3.30 Strand Building\, King’s College London\, Strand\, London\, WC2R 2LS\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250915T130000
DTEND;TZID=Europe/London:20250918T140000
DTSTAMP:20260411T131243
CREATED:20250312T124352Z
LAST-MODIFIED:20250916T141030Z
UID:6415-1757941200-1758204000@thomasyoungcentre.org
SUMMARY:MMM Hub & UKCP Conference & User Meeting 2025
DESCRIPTION:MMM Hub & UKCP Conference & User Meeting 2025 Share on X\n\n\n\n\nIC7\, and Denise Coates building\, Keele University\, Staffordshire\, ST5 5AA\n\n\n\nThe 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.  \n\n\n\nWe 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. \n\n\n\nA 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.  \n\n\n\nThis 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 Intel\, and the first-class team who are key to the operational success of ‘Young’ at the Hub.  \n\n\n\n\n\nWe 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. \n\n\n\n\n\n\n\nConference programme\n\n\n\nMMM Hub Conference & User Meeting Programme 2025Download\n\n\n\nMonday 15th September 2025 – UKCP meeting – IC7\, (51 on the map at the bottom of the page) \n\n\n\n\n\n\n\nTuesday 16th September 2025 IC7 am\, Denise Coates Building pm \n\n\n\n\n\n\n\nWednesday 17th September 2025 – Denise Coates Building & dinner in The Salvin Room\, Keele Hall \n\n\n\n\n\n\n\nThursday 18th September 2025 – Denise Coates Building \n\n\n\n\n\n\n\n\n\n\n\nRegistration for the conference is separate to submitting your abstract.   \n\n\n\nPlease submit your abstract and dietary requirements\, and register using the following two links:  \n\n\n\n\n\n\n\n \n\n\n\n\nSubmit your abstract and dietary requirements here\n\n\n\n\n\n\n\n\n\n\n\n\n \n\n\n\n\nRegister for the conference\n\n\n\n\n\n\n\n\n \n\n\n\nWe 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.  \n\n\n\n\n\n\n\n\n\n\n\nInvited speakers\n\n\n\nFirst Principles Calculations of Temperature Dependent Exciton Binding Energies and Dissociation Rates in Semiconductors and Insulators – Marina Filip\, University of OxfordIn 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. \n\n\n\nMarina 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. \n\n\n\nReferences: \n\n\n\n[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. \n\n\n\nAn exploration of molecular structures and reaction pathways using adaptive learning and neural networks – Vanda Glezakou\, Oak Ridge National LaboratoryComputer 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. \n\n\n\nVassiliki-Alexandra Glezakou\,* Difan Zhang\, Roger Rousseau1 Chemical Sciences Division\, Oak Ridge National Laboratory\, Oak Ridge\, TN\, 37830 \n\n\n\nWalking the Edge: Developments in Integrated Materials Design for Alternative Energy Technologies – Denis Kramer\, Helmut Schmidt University \n\n\n\nStrong electron correlations in Novel Battery materials – Andrew J. Morris\, University of BirminghamThe 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. \n\n\n\nDensity-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. \n\n\n\nHowever\, 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. \n\n\n\nMolecular materials: From accurate numbers to detailed chemical insight – Felix Plasser\, Loughborough UniversityMolecular 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. \n\n\n\nTo 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. \n\n\n\nThis 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. \n\n\n\nAs 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). \n\n\n\nReferences \n\n\n\n1. 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\, 60584. 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\, 182535. 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 \n\n\n\nComputational 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. \n\n\n\nThe 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. \n\n\n\n\n\n\n\n\n\n\n\nThis 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) \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n \n\n\n\n\n\n\n\nGetting to Keele University\n\n\n\n\nHow to find us – Keele University\n\n\n\n\nkeele-campus-map-june25Download\n\n\n\nACCESS\n\n\n\nSuggested hotels: \n\n\n\n\nCourtyard Keele Staffordshire – https://www.marriott.com/en-gb/hotels/manck-courtyard-keele-staffordshire/overview/ (on campus hotel – 0.2 miles from venue)\n\n\n\nTravelodge 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) \n\n\n\nThe Crewe Arms Hotel – https://thecrewearmshotelmadeley.co.uk/ (2.5 miles – 5 min by car – 11 min by bus)\n\n\n\nBorough 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)\n\n\n\nDoubleTree 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)\n\n\n\nPremier 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)\n\n\n\nPremier 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)\n\n\n\nPremier 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)\n\n\n\nHoliday 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)\n\n\n\nHoliday 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)\n\n\n\n\nIn this link https://www.keele.ac.uk/about/howtofindus/ you can find information on how to travel to Keele University. \n\n\n\n\n\n\n\nMMM-Hub-conference-2025-privacy-notice \n\n\n\n\n\n\n\nCode of conduct: \n\n\n\nWe 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: \n\n\n\n\nTreat all individuals with courtesy and respect.\n\n\n\nBe kind to others and do not insult or put down other members.\n\n\n\nBehave professionally. Remember that harassment and sexist\, racist\, or exclusionary jokes are not appropriate.\n\n\n\nHarassment 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.\n\n\n\nParticipants asked to stop any harassing behaviour are expected to comply immediately.\n\n\n\nContribute to communications with a constructive\, positive approach.\n\n\n\nBe mindful of talking over others during presentations and discussion and be willing to hear out the ideas of others.\n\n\n\nAll 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.\n\n\n\nChallenge behaviour\, action and words that do not support the promotion of equality and diversity.\n\n\n\nArrive at the conference events punctually where possible.\n\n\n\nShow consideration for the welfare of your friends and peers and\, if appropriate\, provide advice on seeking help.\n\n\n\nSeek help for yourself when you need it.\n\n\n\n\nMMM Hub Conference 2025 Organising Committee George Booth\, King’s College LondonAlejandro Santana Bonilla\, King’s College LondonPhil Hasnip\, University of YorkJuliana Morbec\, Keele UniversityChris Skylaris\, University of SouthamptonEd Smith\, Brunel University of LondonKaren Stoneham\, University College LondonMatt Watkins\, University of LincolnScott Woodley\, University College LondonJun Xia\, Brunel University of London
URL:https://thomasyoungcentre.org/event/mmm-hub-conference-user-meeting-2025/
LOCATION:Denise Coates building\, Keele University\, Staffordshire\, ST5 5AA\, United Kingdom
CATEGORIES:Main event
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