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DTSTART;TZID=Europe/London:20251120T150000
DTEND;TZID=Europe/London:20251120T170000
DTSTAMP:20260409T221529
CREATED:20250529T124145Z
LAST-MODIFIED:20251113T161933Z
UID:6703-1763650800-1763658000@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Machine-Learned Force Fields for Molecular Simulations Beyond AlphaFold and Empirical Potentials
DESCRIPTION:TYC Highlight Seminar: Machine-Learned Force Fields for Molecular Simulations Beyond AlphaFold and Empirical Potentials Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nAlexander Tkatchenko\, University of Luxembourg\n\n\n\nThe 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).  \n\n\n\nIn 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.
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-machine-learned-force-fields-for-molecular-simulations-beyond-alphafold-and-empirical-potentials/
LOCATION:Denys Holland Lecture Theatre\, Bentham House\, UCL\, 4–8 Endsleigh Gardens\, London\, WC1H 0EG\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251113T160000
DTEND;TZID=Europe/London:20251113T170000
DTSTAMP:20260409T221529
CREATED:20251014T104037Z
LAST-MODIFIED:20251014T104039Z
UID:7028-1763049600-1763053200@thomasyoungcentre.org
SUMMARY:TYC Seminar: Machine Learning for Periodic and Framework Materials
DESCRIPTION:TYC Seminar: Machine Learning for Periodic and Framework Materials Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nDr Ganna Gryn’ova\, University of Birmingham\n\n\n\nSignificant 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. \n\n\n\nReferences \n\n\n\nM. Ernst\, R. Fedorov\, A. Calzolari\, F. F. Grieser\, S. Ber\, G. Gryn’ova\, preprint DOI: 10.26434/chemrxiv-2025-zbc8x. \n\n\n\nS. Llenga\, G. Gryn’ova\, J. Chem. Phys. 2023\, 158\, 214116.
URL:https://thomasyoungcentre.org/event/tyc-seminar-machine-learning-for-periodic-and-framework-materials/
LOCATION:Royal School of Mines\, Room G05\, Royal School of Mines\, London\, South Kensington\, SW7 2AZ\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251105T153000
DTEND;TZID=Europe/London:20251105T170000
DTSTAMP:20260409T221529
CREATED:20250923T174410Z
LAST-MODIFIED:20251021T123952Z
UID:6988-1762356600-1762362000@thomasyoungcentre.org
SUMMARY:TYC Soiree: simulation of photo-excited and charge transport processes in organic semiconductors
DESCRIPTION:TYC Soiree: simulation of photo-excited and charge transport processes in organic semiconductors Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nAtomistic insights into the photodynamics of organic crystals and nanoclusters – Federico Hernandez\, QMUL\n\n\n\nExciton Delocalization and Dynamics: From Light Absorption to Charge Separation in Molecular Aggregates – Samuele Giannini\, University of Pisa\n\n\n\nLight 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 \n\n\n\nI 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. \n\n\n\nOur 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. \n\n\n\nReferences: \n\n\n\n1. 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.
URL:https://thomasyoungcentre.org/event/tyc-soiree-simulation-of-photo-excited-and-charge-transport-processes-in-organic-semiconductors/
LOCATION:Leolin Price Lecture Theatre in UCL GOSICH – Wellcome Trust Bldg\, 30 Guildford Street\, London\, WC1N 1DP\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251030T140000
DTEND;TZID=Europe/London:20251030T170000
DTSTAMP:20260409T221529
CREATED:20250529T124836Z
LAST-MODIFIED:20251120T113909Z
UID:6706-1761832800-1761843600@thomasyoungcentre.org
SUMMARY:TYC Symposium: Batteries
DESCRIPTION:TYC Symposium: Batteries Share on X\n\n\n\n\n\n\n\n\n\n\n\n\nProgramme\n\n\n\n\n14:00-14:05 welcome by Martijn Zwijnenburg\n\n\n\n14:05-14:45 Talk by Marie-Liesse Doublet\n\n\n\n14:45-14:55 questions\n\n\n\n14:55-15:35 Talk by Alex Squires\n\n\n\n15:35-15:45 question \n\n\n\n15:45-16:25 Talk by Benjamin Morgan\n\n\n\n15:25-16:35 questions\n\n\n\n\n\n\n\n\nThe Mirage of Anionic Redox for High-Energy Batteries – Marie-Liesse Doublet\, University of Montpelier\n\n\n\nOur 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]  \n\n\n\nUnlike 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. \n\n\n\nTo 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. \n\n\n\n[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). \n\n\n\nMixed-anion NaTaOxCl6-2x oxychlorides: From crystalline to amorphous networks for high Na+ conductivity – Alexander Squires\, University of Birmingham\n\n\n\nAs 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. \n\n\n\nHalide-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. \n\n\n\nHere\, 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. \n\n\n\nThis 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. \n\n\n\nAbigail 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* \n\n\n\nModelling Nanoscale Structural Changes in Layered Li-rich Mn Oxide Cathode Materials – Benjamin Morgan\, University of Bath\n\n\n\nLithium-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. \n\n\n\nVoltage 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. \n\n\n\nTo 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. \n\n\n\nWe 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. \n\n\n\n[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. \n\n\n\n[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. \n\n\n\n[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. \n\n\n\n[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.
URL:https://thomasyoungcentre.org/event/tyc-symposium-batteries/
LOCATION:Nyholm Room\, Christopher Ingold Building\, Gordon Street\, London
CATEGORIES:Main event
ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251029T150000
DTEND;TZID=Europe/London:20251029T170000
DTSTAMP:20260409T221529
CREATED:20250813T121618Z
LAST-MODIFIED:20251022T111301Z
UID:6843-1761750000-1761757200@thomasyoungcentre.org
SUMMARY:TYC Alumni Pathway Panel
DESCRIPTION:TYC Alumni Pathway Panel Share on X\n\n\n\n\nThe 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. \n\n\n\nThey 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. \n\n\n\nThe panel will be structured as an in-person event. \n\n\n\nVas has handpicked our panel\, who we believe will inspire you\, and provide a multitude of fascinating insights into life after PhD. \n\n\n\nThe event will be followed by a drinks social. \n\n\n\nRegistration is free but required \n\n\n\n\nRegister\n\n\n\n\nPanellists\n\n\n\nChair: 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. \n\n\n\nAbhishek 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. \n\n\n\nDaria 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). \n\n\n\nJoe 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.
URL:https://thomasyoungcentre.org/event/tyc-alumni-pathway-panel/
LOCATION:UCL Christopher Ingold Building\, Nyholm Room\, Gordon Street\, London\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251015T160000
DTEND;TZID=Europe/London:20251015T170000
DTSTAMP:20260409T221529
CREATED:20250903T140304Z
LAST-MODIFIED:20250905T121109Z
UID:6902-1760544000-1760547600@thomasyoungcentre.org
SUMMARY:TYC Seminar: The Crystal Isometry Principle infers chemistry from geometry - Vitaliy Kurlin\, University of Liverpool
DESCRIPTION:TYC Seminar: The Crystal Isometry Principle infers chemistry from geometry – Vitaliy Kurlin\, University of Liverpool Share on X\n\n\n\n\nRegistration is free but required: \n\n\n\n\n\n\n\nStructures 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]. \n\n\n\nThis 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. \n\n\n\n[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) \n\n\n\n\nRegister here
URL:https://thomasyoungcentre.org/event/tyc-seminar-vitaliy-kurlin-university-of-liverpool/
LOCATION:Room S7.06\, King’s College London\, Strand\, London\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251008T151500
DTEND;TZID=Europe/London:20251008T171500
DTSTAMP:20260409T221529
CREATED:20250729T153140Z
LAST-MODIFIED:20251008T121710Z
UID:6806-1759936500-1759943700@thomasyoungcentre.org
SUMMARY:TYC Industry Focus Afternoon: “Quantum computing in materials and molecular sciences"
DESCRIPTION:TYC Industry Focus Afternoon: “Quantum computing in materials and molecular sciences Share on X\n\n\n\n\n\n\n\n\nComputational chemists in industry. An opportunity for Knowledge Exchange and networking between the TYC and industry\, and for us to find out about modelling opportunities outside of academia. The event will feature three short talks followed by a panel discussion. \n\n\n\nSchedule:\n\n\n\n15:15 Near-term quantum algorithms for many-body physics and material sciences: a path towards quantum utility – Ivano Tavernelli – IBM15:55 InQuanto: Quantum Chemistry on Quantum Computers – Gabriel Greene-Diniz\, Quantinuum16:35 Quantum Computing in Industry: Towards materials and chemistry simulation on near-term quantum devices – Abhishek Khedkar\, Phasecraft17:15 Refreshments in the cafe on the ground floor Roberts Building Foyer G02 \n\n\n\nNear-term quantum algorithms for many-body physics and material sciences: a path towards quantum utility – Ivano Tavernelli – IBMQuantum computing is emerging as a transformative paradigm\, offering solutions to problems that are intractable for classical computers. This potential is particularly pronounced in many-body physics\, quantum chemistry\, and materials science\, where the exponential complexity of classical methods can be efficiently addressed by quantum computing. Recent advancements in quantum technologies indicate that significant progress in these fields is achievable even with near-term noisy quantum computers. To realize this potential\, noise-resilient quantum algorithms and error mitigation strategies have been developed and integrated into hybrid quantum-classical workflows\, fostering a productive interplay between quantum and classical computational platforms. \n\n\n\nIn this talk\, I will present recent advancements in quantum algorithms for many-body physics and quantum chemistry\, emphasizing their relevance to near-term quantum computing. Key topics include error mitigation strategies critical for achieving accurate\, utility-scale results\, such as probabilistic error cancellation (PEC) and tensor network-based error mitigation (TEM). Additionally\, embedding techniques that integrate quantum electronic structure methods with density functional theory will be discussed and dynamical mean field theory\, enabling efficient problem partitioning while maintaining high accuracy. \n\n\n\nThese methods will be demonstrated through case studies on the computation of ground and excited-state properties in molecules and solids\, as well as simulations of quantum dynamics. Finally\, I will evaluate the performance of recent hardware calculations using IBM quantum computers and explore the future prospects of quantum computing in chemistry and materials science. \n\n\n\nInQuanto: Quantum Chemistry on Quantum Computers – Gabriel Greene-Diniz\, QuantinuumIn this talk\, I will present an overview of InQuanto\, Quantinuum’s state-of-the-art Python-based quantum computational chemistry platform. InQuanto is designed to facilitate quantum computational chemistry for researchers in industry and academia\, and to provide an ecosystem for quantum researchers to develop and implement novel algorithms for chemical problems. Following this overview\, I will report a recent application of InQuanto to an industrially interesting use-case: actinides chemistry. Actinides are important elements that are involved in many chemical applications\, such as nuclear energy\, power generation\, and single molecule magnets. However\, modelling the actinides chemistry is very challenging. I will present the use of InQuanto to quantum compute the energy of several molecules containing actinides which are involved in the plutonium oxidation. We devised chemical models\, performed classical CASSCF calculations and then carried out quantum calculations on both emulator and Quantinuum H2 hardware series. We have employed the stochastic Quantum Phase Estimation and the Quantum Computed Moments algorithms. The largest active space we have been able to run on hardware was 19 qubits. We have found promising results from the hardware output\, yielding energies at chemical accuracy or close to it. \n\n\n\nQuantum Computing in Industry: Towards materials and chemistry simulation on near-term quantum devices – Abhishek Khedkar\, PhasecraftAt Phasecraft we are developing and implementing methods that will lead to practical application on noisy near-term  and early fault-tolerant quantum devices. Performing molecule and material simulations on such devices requires deep understanding of the physics of the problem at hand in combination with efficient representation and encoding of the problem on a device\, to not only maximise use of limited resources\, but also to provide accurate results ultimately aiming to outperform classical computation on problems of interest.  \n\n\n\nStarting with a brief background of my career in industry I will discuss what has brought me to the field of quantum computing. Using examples from some recent consortia based programmes in materials and human health\, the talk will then introduce some of the considerations of representing and implementing your electronic structure problem on a quantum device. Following which  some of the key ideas in practical workflows and results from hybrid-classical algorithms will be presented. A brief discussion of open challenges and future directions will conclude the presentation. \n\n\n\n[1] L. Clinton et al.\, “Towards near-term quantum simulation of materials”\, Nature Communications 15\, 211 (2024)[2] E. Sheridan\, L. Mineh\, R.A. Santos\, and T. Cubitt\, “Enhancing density functional theory using the variational quantum eigensolver”\, arXiv: 2402.18534[3] Chaudhuri S\, et al. Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing. J. Phys. Chem. Lett. 2025\, 16\, 33\, 8536-8545 \n\n\n\n \n\n\n\nRegistration is free: \n\n\n\n\nRegister here
URL:https://thomasyoungcentre.org/event/tyc-industry-focus-afternoon-quantum-computing-in-materials-and-molecular-sciences/
LOCATION:Roberts Building 106\, Roberts Building\, University College London\, Torrington Place\, London\, WC1E 7JE\, United Kingdom
CATEGORIES:Main event
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DTSTAMP:20260409T221529
CREATED:20250813T150956Z
LAST-MODIFIED:20250926T153843Z
UID:6847-1759330800-1759338000@thomasyoungcentre.org
SUMMARY:TYC Welcome Day 2025
DESCRIPTION:TYC Welcome Day 2025 Share on X\n\n\n\n\nWe warmly invite you to attend our in-person TYC Welcome Event which is the perfect opportunity to hear about the fantastic benefits of being affiliated to this active and exciting institute and begin networking with your peers.  A panel of TYC students and postdocs will be on hand to answer your questions\, providing an overview of TYC activities and opportunities. \n\n\n\nTell us your PhD topic\, plus one (or more) burning question/s you have for the current TYC PhD students and postdocs\, to enable the panel to cover topics which are relevant to you. Ask them anything – from student life in London and at the TYC\, to what it’s like to undertake a PhD.  Questions will be answered anonymously. \n\n\n\nWe’ll need your confirmation by email to register you\, and send out details.  Don’t forget to include your question/s! Email Karen at tyc-administrator@ucl.ac.uk \n\n\n\n\n15:00 Gather in Nyholm Room\n\n\n\n15:15 Overview of TYC and Interest Groups – Jochen Blumberger\n\n\n\n15:25 Overview of TYC Early Career Researcher Committee – Ben Humphries (UCL) / Sophia Ber (QMUL)\n\n\n\n15:35 Panel\n\n\n\n16:20 Refreshments and social (snacks and refreshments will be provided)\n\n\n\n17:00 End
URL:https://thomasyoungcentre.org/event/tyc-welcome-day-2025/
LOCATION:Nyholm Room\, Christopher Ingold Building\, Gordon Street\, London
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250915T130000
DTEND;TZID=Europe/London:20250918T140000
DTSTAMP:20260409T221529
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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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
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DTSTART;TZID=Europe/London:20250904T140000
DTEND;TZID=Europe/London:20250904T160000
DTSTAMP:20260409T221529
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:20250724T150000
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DTSTAMP:20260409T221529
CREATED:20250626T150750Z
LAST-MODIFIED:20250723T145348Z
UID:6769-1753369200-1753374600@thomasyoungcentre.org
SUMMARY:TYC Junior Research Fellowship visitor talk: Extending Machine Learning Models Beyond Energy and Forces
DESCRIPTION:TYC Junior Research Fellowship talk: Extending Machine Learning Models Beyond Energy and Forces Share on X\n\n\n\n\nNils Gönnheimer\, University of Bayreuth \n\n\n\n\n\n\n\nAbstract: The development of machine‑learning interatomic potentials (MLIPs) has revolutionized computational chemistry by combining the accuracy of first‑principles methods with the computational speed of empirical force fields. Many important properties\, such as heat capacities\, vibrational spectra\, dielectric responses and optical activities\, require either higher‑order derivatives (e.g. Hessians) or direct learning of non‑scalar quantities beyond energies and forces. In the first part of the talk\, Hessian matrix evaluation is addressed: most MLIPs lack analytical second derivatives and must resort to costly\, error‑prone finite differences\, whereas implementing automatic‑differentiation (AD) Hessians within the equivariant MACE framework delivers both efficiency and numerical stability. In the second part\, MACE‑μ‑α\, a polarizability‑and‑dipole model built on the same equivariant architecture\, is trained directly on molecular dipole moments and polarizability tensors\, enabling accurate prediction of both infrared absorption and Raman scattering intensities. Together\, these advances form a unified\, beyond‑scalar MLIP platform for comprehensive spectroscopic characterization and rapid multi‑property prediction of complex materials.
URL:https://thomasyoungcentre.org/event/tyc-junior-research-fellowship-visitor-talk-extending-machine-learning-models-beyond-energy-and-forces/
LOCATION:LG17\, Bentham House\, UCL\, 4-8 ENDSLEIGH GARDENS\, LONDON\, WC1H 0EG
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250723T120000
DTEND;TZID=Europe/London:20250723T133000
DTSTAMP:20260409T221529
CREATED:20250320T115839Z
LAST-MODIFIED:20250721T144532Z
UID:6482-1753272000-1753277400@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight: ML force fields
DESCRIPTION:Venue: ONLINE \n\n\n\n\n\n\n\n\n\n\nMMM Hub Software Spotlight: ML force fields Share on X\n\n\n\n\nVenkat Kapil from UCL and Ilyes Batatiya from the University of Cambridge will give an overview of ML force fields – their generation\, use and software which can enable this (inc. its use on HPC/Young). \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO and Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch \n\n\n\nJoin Zoom Meeting: \n\n\n\nMeeting ID: 991 6854 2304Passcode: TYCSWS
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-ml-force-fields/
LOCATION:London
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250611T093000
DTEND;TZID=Europe/London:20250611T180000
DTSTAMP:20260409T221529
CREATED:20250204T161945Z
LAST-MODIFIED:20250605T114131Z
UID:6330-1749634200-1749664800@thomasyoungcentre.org
SUMMARY:TYC Postgraduate Student Day 2025
DESCRIPTION:Arts Two LT and foyer space\, Queen Mary University of London \n\n\n\n\n\n\n\n\n\n\nTYC Postgraduate Student Day 2025 Share on X\n\n\n\n\nThe TYC Student Day is a one-day celebration of the research in theory and simulation of materials and molecules that is done by PhD students in the four London Colleges that make up the TYC (UCL\, Imperial\, King’s and QMUL)\, and Brunel University London and London South Bank University. There is a programme of talks given by a selection of final year students\, together with a poster session\, and invited guest speakers. \n\n\n\nCash prizes will be awarded for the ‘Best Talk’ and ‘Best Poster’. \n\n\n\nWe invite all TYC students to submit abstracts to present a poster of their research\, and for final year students to submit abstracts for talks.  ~12 talks will be selected (12 minute presentations and 2 minute Q&A)\, and all of the posters from across the four London TYC colleges\, plus LSBU and Brunel\, will be on display at the poster presentation during lunch and at a drinks reception at the end of the day. \n\n\n\n\n\n\n\n\n\n\n\nSchedule:\n\n\n\nTYC Student Day 11 June 2025 ScheduleDownload\n\n\n\nInvited speakers:\n\n\n\nAn Industrial Perspective on the Challenges and Opportunities in Multiscale Materials Modelling – Dr Davide Di Stefano – Ansys\, Inc https://www.ansys.com/company-information/the-ansys-storyMaterials are at the core of engineering simulations\, directly influencing the accuracy and reliability of performance predictions. However\, materials data is often treated as static input derived from costly and time-consuming experimental testing. Increasing material complexity and performance demands require more precise\, adaptable\, and predictive data. Multiscale materials modelling offers a powerful solution to the problem\, providing mechanistic insights that can contribute to the reduction of experimental efforts\, and enhancing accuracy and efficiency. Despite its promise\, multiscale modelling is not yet widely adopted in industry. \n\n\n\nIn this talk\, we will provide an industrial perspective on the open challenges in fulfilling the “multiscale promise” and share examples of effort within Ansys to address these challenges. Examples will include physics-based workflows for multiscale modelling\,  use of machine learning for scale-bridging\, and advanced multiscale characterization techniques for calibration and validation. \n\n\n\nDr. Davide Di Stefano1\, Dr. David Mercier2\, Dr. Pascal Salzbrenner1\, Bhanuj Jain1 \n\n\n\nDavide is lead R&D Project Manager at Ansys in the office of the CTO. Davide’s expertise lies in multiscale modelling\, microstructure modelling\, atomic diffusion\, materials design\, and materials intelligence. \n\n\n\nBind – Making Disordered Proteins Druggable – Thomas Löhr\, Head of Compute – Bind Research https://bindresearch.org/We are a UK-based not-for-profit Focused Research Organisation (FRO) committed to improving patient outcomes by turning disordered proteins into viable drug targets. \n\n\n\nMany incurable diseases (e.g.\, cancer\, neurodegeneration) involve biomolecules called ‘disordered proteins’. Considered ‘undruggable’ by the mainstream pharmaceutical industry\, disordered proteins continuously change their three-dimensional shapes and lack long-lived sites with which drug-molecules can interact. \n\n\n\nOur mission is to make disordered proteins druggable. We are screening millions of disordered protein/drug-molecule pairs to learn the rules of drugging disordered proteins. \n\n\n\nBuilding on our expertise and working with academic and industrial partners\, we are leveraging cutting-edge biology\, engineering\, and AI to deliver new drugs and tools. We are building comprehensive datasets of disordered protein-drug interactions to create public assets to fuel AI models and accelerate the discovery process. To accomplish this in a manner for maximum societal benefit\, we have established a Focused Research Organisation (FRO)\, a fully-independent not-for-profit entity dedicated to this goal. \n\n\n\nThomas is a Computational biophysicist who is passionate about the intersection of simulation and machine learning to study challenging systems. \n\n\n\n\n\n\n\nThe TYC Postgraduate Student Day 2025 has been generously sponsored by Ansys
URL:https://thomasyoungcentre.org/event/tyc-postgraduate-student-day-2025/
LOCATION:Queen Mary University of London\, 327 Mile End Road\, London\, E1 4NS\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250605T150000
DTEND;TZID=Europe/London:20250605T170000
DTSTAMP:20260409T221529
CREATED:20250110T102200Z
LAST-MODIFIED:20250327T110801Z
UID:6197-1749135600-1749142800@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Modelling the structure of the carbon/electrolyte interface
DESCRIPTION:TYC Highlight Seminar: Modelling the structure of the carbon/electrolyte interface Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nPaola Carbone\, University of Manchester\n\n\n\nThe physical-chemistry of the graphene/aqueous–electrolyte interface underpins the operational conditions of a wide range of devices. Despite its importance\, this interface is poorly understood due to the challenges faced in its experimental characterization and the difficulty of developing models that encompass its full physics. In this talk I’ll present the simulation methods we have developed to model such interface also under confinement and how modelling can aid the full characterization of this interface.
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-prof-paola-carbonne-university-of-manchester/
LOCATION:1.02\, Malet Place Engineering Building\, 2 Malet Place\, London\, WC1E 7JE
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250520T160000
DTEND;TZID=Europe/London:20250520T170000
DTSTAMP:20260409T221529
CREATED:20250411T090359Z
LAST-MODIFIED:20250411T090726Z
UID:6628-1747756800-1747760400@thomasyoungcentre.org
SUMMARY:TYC Seminar: Ab Initio Modeling of Exciton-Phonon Interactions in Emerging Materials: Applications and Recent Developments
DESCRIPTION:TYC Seminar: Ab Initio Modeling of Exciton-Phonon Interactions in Emerging Materials: Applications and Recent Developments Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nJonah Haber\, Stanford University\n\n\n\nExcitons — correlated electron-hole pairs generated upon photoexcitation — provide a fundamental framework for describing low-energy optical excitations in semiconductors and insulators. Understanding how these quasiparticles interact with their environment\, particularly their coupling to atomic lattice vibrations (phonons)\, is key to optimizing materials for next-generation optoelectronic devices\, including photovoltaics\, LEDs\, and quantum emitters. \n\n\n\nIn this seminar\, I will present our recent efforts to develop and apply ab initio methods\, grounded in many-body perturbation theory\, to study exciton-phonon interactions in complex materials. I will begin by discussing various ways in which phonons can couple to excitons\, including how phonons renormalize exciton binding energies in halide perovskites and influence exciton line shapes in two-dimensional transition metal dichalcogenides. \n\n\n\nMotivated by the inherent complexity of modeling coupled exciton–phonon systems\, the second part of the talk will introduce our recent work on Maximally Localized Exciton Wannier Functions (MLXWFs). This new formalism provides a compact\, real-space representation of exciton states\, offering  insights into exciton band dispersion and  topology\, and paving the way for scalable modeling of exciton dynamics. I will demonstrate the utility of this framework through a detailed case study on how lattice vibrations influence exciton transport in organic semiconductors—highlighting how MLXWFs open new avenues for understanding exciton behavior at the microscopic level.
URL:https://thomasyoungcentre.org/event/tyc-seminar-ab-initio-modeling-of-exciton-phonon-interactions-in-emerging-materials-applications-and-recent-developments-jonah-haber-stanford-university/
LOCATION:Room 131\, Imperial College London\, Royal School of Mines\, Prince Consort Road\, South Kensington\, SW7 2AZ\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250515T150000
DTEND;TZID=Europe/London:20250515T170000
DTSTAMP:20260409T221529
CREATED:20250204T153703Z
LAST-MODIFIED:20250410T104451Z
UID:6319-1747321200-1747328400@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Calculations of excited electronic states by converging on saddle points on the electronic energy surface
DESCRIPTION:Prof. Hannes Jonsson\, University of Iceland \n\n\n\n\n\nFollowed by a reception in UCL Physics E7 \n\n\n\n\n\n\n\n\n\n\nTYC Highlight Seminar: Calculations of excited electronic states by converging on saddle points on the electronic energy surface Share on X\n\n\n\n\nCalculations of excited electronic states are important in various contexts such as light harvesting\, photocatalysis and molecular motors. They are challenging as commonly used optimization algorithms are based on minimization and converge on the ground state. As a result\, a time-dependent formulation of density functional theory (DFT) is frequently used\, TD-DFT\, especially within the linear response and adiabatic approximations. This approximate approach\, however\, has several limitations especially when significant charge transfer occurs during the excitation and when states are close in energy. Within configuration interaction (CI) theory\, it is evident that excited states correspond to saddle points on the electronic energy surface\, with the saddle point order increasing with the excitation level. While CI calculations can be accelerated greatly by using neural networks [1]\, they are much too computationally demanding for most systems of interest. DFT is used in most electronic structure calculations carried out today\, and by using an algorithm for converging on saddle points on the electronic energy surface\, the orbitals can be optimised for excited states to provide higher energy solutions to the underlying Kohn-Sham equations [2\,3]. This gives more robust estimates of the excitation energy than TD-DFT with computational effort similar to that of ground state calculations. \n\n\n\nSeveral applications of this approach with commonly used density functionals will be presented\, as well as calculations using a self-interaction corrected functional that gives improved results. In particular\, various excited states of the ethylene molecule\, including twisting of the C=C double bond\, the active element of various molecular motors\, and high energy Rydberg states\, have been analysed [4]. In a solid state application\, the various states relevant for the optical preparation of a pure spin state in nitrogen/vacancy defect in diamond\, a system used in various types of quantum technologies\, have been calculated. The results show close agreement with computationally demanding\, high-level calculations as well as experiments [5]. \n\n\n\n [1] Y.L.A. Schmerwitz et al. 19\, 3634 (2025). [2] G. Levi\, A.V. Ivanov and H. Jónsson\, J. Chem. Theo. Comput. 16\, 6968 (2020). [3] Y.L.A. Schmerwitz\, G. Levi and H. Jónsson\, J. Chem. Theory and Comput. 19\, 3634 (2023). [4] A.E. Sigurdarson\, Y.L.A. Schmerwitz\, D.K.V. Tveiten\, G. Levi and H. Jónsson\, J. Chem. Phys. 159\, 214109 (2023). [5] A.V. Ivanov\, Y.L.A. Schmerwitz\, G. Levi and H. Jónsson\, SciPost Physics 15\, 009 (2023). \n\n\n\n\nRegister here
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-prof-hannes-jonsson-university-of-iceland/
LOCATION:Harrie Massey Lecture Theatre\, UCL\, 25 Gordon Street\, London\, WC1H 0AY
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250514T130000
DTEND;TZID=Europe/London:20250514T150000
DTSTAMP:20260409T221529
CREATED:20250221T141856Z
LAST-MODIFIED:20250506T132735Z
UID:6389-1747227600-1747234800@thomasyoungcentre.org
SUMMARY:TYC Masterclass: Mean field description of electronic structure: From Hartree-Fock to DFT and beyond
DESCRIPTION:Prof. Hannes Jonsson\, University of Iceland \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Masterclass: Mean field description of electronic structure: From Hartree-Fock to DFT and beyond Share on X\n\n\n\n\nThe simplest picture we have for describing systems of electrons is to assume that each electron is only subject to the average influence of the other electrons. This is the basis of ‘mean field’ approximations. A function describing a single electron in such a mean field is referred to as an ‘orbital’ and the probability distribution for the location of the electron is the ‘orbital density’. While Hartree-Fock (HF) theory appears to be the optimal mean field description it turns out not to be in part because of the infinite range of Fock exchange. Today\, most calculations in chemistry and condensed matter physics are carried out using density functional theory (DFT) with some approximate functional of the Kohn-Sham (KS) form where the quantum mechanical aspects of the interaction between electrons is of finite range. This so-called ‘nearsightedness’ of the electrons is\, for example\, manifested in the chemical concept of functional groups. But\, the goal of Kohn-Sham theory is to describe electronic systems with only the total electron density\, thereby abandoning in principle the concept of orbitals. Orbitals are\, however\, introduced in KS-DFT only to obtain accurate enough approximation of the kinetic energy of the electrons\, but are not used in the estimation of the classical Coulomb interaction\, thereby introducing a self-interaction error (SIE). Even if the system consists of just one electron\, the KS estimate of the Coulomb interaction gives a non-zero value. The SIE is the primary source of many of the shortcomings of practical implementations of KS-DFT\, such as the tendency to overly delocalize electrons\, and the incorrect long range form of the potential. By making use of the concept of orbitals and the associated orbital density\, the self-interaction in the classical Coulomb interaction can be avoided\, but this brings in additional complexity in the calculations since the functional is then orbital density dependent. Over 40 years ago\, Perdew and Zunger proposed an orbital based self-interaction correction to KS functionals\, but it has not become commonly used for several reasons\, one being the added complexity of the numerical calculations. Several examples of such calculations will be given in the lecture\, especially for systems where commonly used KS functionals give poor estimates or even fail to give qualitatively correct results. The application of a self-interaction correction to a KS functional is\, however\, just a small step in the direction of an optimal mean field description. The development of an optimal orbital density dependent and self-interaction free functional remains a future task.
URL:https://thomasyoungcentre.org/event/tyc-masterclass-towards-an-optimal-mean-field-description-of-electronic-structure-in-molecules-and-condensed-matter-with-an-explicit-orbital-based-self-interaction-correction-to-kohn-sham-density-fun/
LOCATION:UCL Physics A1/3\, Physics Building\, Gower Street\, London\, WC1E 6BT\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250507T150000
DTEND;TZID=Europe/London:20250507T163000
DTSTAMP:20260409T221529
CREATED:20250402T125159Z
LAST-MODIFIED:20250402T133323Z
UID:6603-1746630000-1746635400@thomasyoungcentre.org
SUMMARY:TYC Seminar: Transformation of a Fermi surface into Luttinger arcs: A novel analytical insight - Alessandro Toschi\, TU Wien\, Austria
DESCRIPTION:TYC Seminar: Transformation of a Fermi surface into Luttinger arcs: A novel analytical insight – Alessandro Toschi\, TU Wien\, Austria Share on X\n\n\n\n\n \n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\nAlessandro Toschi\, Institute of Solid State Physics\, TU Wien\, Austria \n\n\n\nTransformation of a Fermi surface into Luttinger arcs: A novel analytical insightI will present [1] an analytically solvable model for correlated electrons\, which is able to capture the major Fermi surface modifications occurring in both hole- and electron-doped cuprates as a function of doping. The proposed Hamiltonian\, which represents an extension of the Hatsugai-Kohmoto model [2]\, qualitatively reproduces the results of numerically demanding many-body calculations\, here obtained using the dynamical vertex approximation [3] in its ladder implementation. Our analytical theory provides a transparent description of a precise mechanism\, capable of driving the formation of disconnected segments along the Fermi surface (the highly debated “Fermi arcs”)\, as well as the opening of a pseudogap in hole and electron doping. This occurs through a specific mechanism: The electronic states on the Fermi arcs remain intact\, while the Fermi surface part where the gap opens transforms into a Luttinger arc. \n\n\n\n[1] P. Worm\, M. Reitner\, K. Held\, and A. Toschi\, Phys. Rev. Lett. 133\, 166501 (2024). \n\n\n\n[2] Y. Hatsugai and M. Kohmoto\, J. Phys. Soc. Jpn. 61\, 2056 (1992). \n\n\n\n[3] A. Toschi\, A.A. Katanin\, and K. Held\, Phys. Rev. B 75\, 045118 \n\n\n\n(2007); G. Rohringer et al.\, Rev. Mod. Phys. 90\, 025003 (2018).
URL:https://thomasyoungcentre.org/event/transformation-of-a-fermi-surface-into-luttinger-arcs-a-novel-analytical-insight-alessandro-toschi-institute-of-solid-state-physics-tu-wien-austria/
LOCATION:S0.03\, King’s College London\, Strand Campus\, Strand Building\, WC2R 2LS
CATEGORIES:Main event
ORGANIZER;CN="Jan Tomczak":MAILTO:jan.tomczak@kcl.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250424T150000
DTEND;TZID=Europe/London:20250424T180000
DTSTAMP:20260409T221529
CREATED:20250204T161400Z
LAST-MODIFIED:20250324T110315Z
UID:6326-1745506800-1745517600@thomasyoungcentre.org
SUMMARY:TYC Mini-Symposium Bio Interest Group: AI-based approaches for biomolecular modelling and simulation - Chris Oostenbrink\, BOKU & Franca Fraternali\, UCL
DESCRIPTION:TYC Mini-Symposium Bio Interest Group: Biomolecules and their modelling using AI – Chris Oostenbrink\, BOKU & Franca Fraternali\, UCL Share on X\n\n\n\n\nDrinks reception will be held in Physics E3/7 ground floor \n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\nUse of machine-learned potentials in QM/MM settings: the BuRNN methodology – Chris OostenbrinkInstitute for Molecular Modelling and Simulation\, Department of Natural Sciences and Sustainable Resources\, BOKU University\, Vienna\, Austria \n\n\n\nIn hybrid quantum mechanics / molecular mechanics (QM/MM) approaches\, the molecular system is partitioned into regions that are treated at different levels of theory. At the interfaces between these regions\, artifacts may occur. Examples are an overpolarization of the QM region due to near partial charges in the MM region\, the lack of polarization in the MM region or unbalanced interactions between particles in the different regions\, leading to an intrusion of MM particles into the QM region\, or an accumulation or depletion of QM particles if particles are allowed to change character. \n\n\n\nWe have recently introduced a buffered embedding scheme\, in which a buffer region between the inner (QM) and outer (MM) region is defined for which the interactions are computed both at the QM and MM level. This comes at the cost of introducing a second QM-calculation at every timestep of the simulation. The use of neural networks to describe molecular potential energies\, allows for an elegant solution to this problem. We train a neural network directly on the difference between the two QM calculations\, ensuring that the network reproduces the QM-interactions of the inner region\, with itself and with the buffer region as well as the polarization of the buffer region due to the inner region. Any remaining artifacts largely cancel in the trained differences and are far removed from the inner region of interest. The use of the Buffer Region Neural Network (BuRNN) approach\, furthermore\, allows us to apply alchemical free-energy calculations at the QM-level of theory. In this presentation\, I will demonstrate our most recent advances with BuRNN. \n\n\n\n\nLier\, B.\, Poliak\, P.\, Marquetand\, P.\, Westermayr\, J.\, Oostenbrink\, C. (2022) BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations. J Phys Chem Lett 13\, 3812-3818. doi: 10.1021/acs.jpclett.2c00654\n\n\n\nCrha\,R.\, Poliak\, P.\, Gillhofer\, M.\, Oostenbrink C. (2025) Alchemical Free-Energy Calculations at Quantum-Chemical Precision. J. Phys. Chem. Lett 16\, 863–869. doi: 10.1021/acs.jpclett.4c03213\n\n\n\n\nPredicting cognate pairing of heavy and light immunoglobulin chains using single-cell antibody repertoire data – Franca Fraternali – Division of Biosciences\, Department of Structure and Molecular Biology\, University College London \n\n\n\nThe formation of stable antibodies through compatible heavy (H) and light (L) chain pairing is essential for both the natural maturation of antibody-producing cells in vivo and the engineered development of therapeutic antibodies ex vivo. Here\, we introduce ImmunoMatch\, a novel machine learning framework designed to decode the molecular principles underlying antibody chain pairing. Leveraging an antibody-specific language model\, ImmunoMatch is trained on paired H and L sequences from single human B cells\, enabling it to differentiate between cognate H-L pairs and randomly paired sequences.The application of ImmunoMatch is crucial in understanding how V(D)J usage preference drives differences in chain pairing propensities\, and how this in turn affects in vivo antibody repertoire formation. Furthermore\, ImmunoMatch opens up avenues to optimise chain pairing and facilitate in silico antibody design: while this has recently received much attention\, research effort focuses almost exclusively on antigen affinity. \n\n\n\nGuo D\, Dunn-Walters DK\, Fraternali F+ \, Ng JCF+ . (2025). ImmunoMatch learns and predicts cognate pairing of heavy and light immunoglobulin chains. bioRxiv\, doi: https://doi.org/10.1101/2025.02.11.637677 \n\n\n\nNg JCF(*\,+)\, Montamat Garcia G(+)\, Stewart AT(+)\, … Fraternali F(*). (2024). sciCSR infers B cell state transition and predicts class-switch recombination dynamics using single-cell transcriptomic data\, Nature Methods\, 21(5):823-834\, doi: https://doi.org/10.1038/s41592-023-02060 \n\n\n\nGuo D\, Ng JCF\, Dunn-Walters DK\, Fraternali F. VCAb: a web-tool for structure-guided exploration of antibodies. Bioinform Adv. 2024 Sep 24;4(1):vbae137 \n\n\n\nBio: Professor Franca Fraternali is currently Chair of Integrative Computational Biology at UCL\, and Head of the Institute of Structural and Molecular Biology. \n\n\n\nHer group research focuses on the study of physical interactions of proteins and their interaction networks by combining information theoretic methods\, statistical analyses and molecular simulations. Recently the group’s research introduced AI methods and multiscale approaches bridging atomistic and cellular protein function in Computational Systems Immunology. \n\n\n\nWeb-site: https://fraternalilab.github.io/
URL:https://thomasyoungcentre.org/event/tyc-mini-symposium-bio-interest-group-chris-oostenbrink-boku-franca-fraternali-ucl/
LOCATION:UCL Physics A1/3\, Physics Building\, Gower Street\, London\, WC1E 6BT\, United Kingdom
CATEGORIES:Main event
ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250410T150000
DTEND;TZID=Europe/London:20250410T180000
DTSTAMP:20260409T221529
CREATED:20250313T150330Z
LAST-MODIFIED:20250407T104534Z
UID:6434-1744297200-1744308000@thomasyoungcentre.org
SUMMARY:TYC Recently Appointed Academic Talks: Carla de Tomas\, King's\, Gabriella Heller\, UCL & Ivan Palaia\, King’s
DESCRIPTION:TYC Recently Appointed Academic Talks: Carla de Tomas\, King's\, Gabriella Heller\, UCL & Ivan Palaia\, King’s Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nTo welcome new PIs to the TYC\, and to introduce them and their research to existing members\, the Thomas Young Centre runs a continuous programme of Recently Recruited events. \n\n\n\nThis session introduces Carla de Tomas\, Gabriella Heller and Ivan Palaia to the TYC. \n\n\n\nDesigning next-generation carbon materials – Carla de Tomas\, King’s College LondonNanoporous carbon materials play a crucial role in a range of industrial applications\, including water purification\, gas separation\, and energy storage—particularly as electrodes in alkali-ion batteries. Their exceptional performance stems from a complex internal structure featuring a diverse distribution of pore sizes and geometries. As a result\, detailed structuralcharacterization is essential to assess\, optimize\, and scale up their synthesis and functional performance. \n\n\n\nOver the past few decades\, a variety of methods have been employed to study porosity and related properties—such as surface area\, pore size distribution (PSD)\, and real density—using gas adsorption techniques. However\, these models typically rely on simplified one-dimensional representations of carbon nanopores\, such as slit-pore geometries. In reality\, the adsorption and separation behavior of nanoporous carbons is governed by their three-dimensional pore architecture. Advancing techniques to estimate the 3D nanostructure of these materials from gas adsorption data would significantly accelerate both fundamental research and the optimization of nanoporous carbon electrodes. \n\n\n\nDrugging Intrinsically Disordered Proteins – Gabriella Heller\, UCL & Bind ResearchIntrinsically disordered proteins are highly dynamic biomolecules that rapidly interconvert among many structural conformations. These dynamic proteins are involved in cancers\, neurodegeneration\, cardiovascular illnesses\, and viral infections. Despite their enormous therapeutic potential\, intrinsically disordered proteins have generally been considered undruggable because of their lack of classical long-lived binding pockets for small molecules. Currently\, only a few instances are known where small molecules have been observed to interact with intrinsically disordered proteins\, and this situation is further exacerbated by the limited sensitivity of experimental techniques to detect such binding events. I will share our recent work which combines all-atom metadynamic simulations and nuclear magnetic resonance spectroscopy to characterise the interactions between small molecules and intrinsically disordered proteins towards the discovery and development of new therapeutics targeting these highly dynamic biomolecules. \n\n\n\nDividing cells in silico: how actin constricts the membrane – Ivan Palaia\, King’s College LondonTo divide\, our cells must generate coherent forces across their entire diameter. They do so by assembling nm-sized building blocks into a contractile ring\, which pinches the cell membrane from the inside. How can such small building blocks produce reliable\, coherent forces over distances of tens of µm?  \n\n\n\nIn this talk\, we will build a minimal computational model to study the mechanics of cell division\, involving actin filaments\, molecular motors and a fluid membrane. After identifying the key principle behind a functional contractile ring\, we will show that the constriction mechanism is robust against a plethora of perturbations\, particularly in filament dynamics. This robustness may explain why this fundamental machinery has been conserved through evolution for over a billion years. \n\n\n\nPalaia\, Šarić\, in preparation \n\n\n\nDar\, Tesoro-Moreno\, Palaia\, Gopalan\, Sun\, Strauss\, Sprenger\, Belmonte\, Foster\, Murrell\, Ejsing\, Šarić\, Leptin\, Diz-Muñoz\, bioRxiv:10.1101/2024.10.14.618153
URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks-carla-de-tomas-ivan-palaia-kings-college-london/
LOCATION:K-1.56 King’s building\, King's College London\, Strand Campus\, Strand\, London\, WC2R 2LS
CATEGORIES:Main event
ORGANIZER;CN="Jan Tomczak":MAILTO:jan.tomczak@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250409T160000
DTEND;TZID=Europe/London:20250409T173000
DTSTAMP:20260409T221529
CREATED:20250313T164029Z
LAST-MODIFIED:20250324T113633Z
UID:6447-1744214400-1744219800@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight: Intel HBM
DESCRIPTION:Venue: ONLINE \n\n\n\n\n\n\n\n\n\n\nMMM Hub Software Spotlight: Intel HBM Share on X\n\n\n\n\nFouzhan Hosseini from Intel will give an overview of the Intel HBM hardware and how to use it both in cache and flat mode\, and demonstrate benchmarks for a different relevant codes. \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO and Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch \n\n\n\nJoin Zoom Meeting: \n\n\n\nMeeting ID: 991 6854 2304Passcode: TYCSWS
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-intel-hbm/
LOCATION:London
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250319T150000
DTEND;TZID=Europe/London:20250319T160000
DTSTAMP:20260409T221530
CREATED:20250314T111652Z
LAST-MODIFIED:20250314T112732Z
UID:6465-1742396400-1742400000@thomasyoungcentre.org
SUMMARY:TYC Journal Club: Interplay between ferroelectricity and metallicity in BaTiO3
DESCRIPTION:TYC Journal Club: Interplay between ferroelectricity and metallicity in BaTiO3 Share on X\n\n\n\n\nJoin us on Monday 20 June at 11am on Zoom. \n\n\n\nIn this meeting\, Teo Cobos will discuss the paper Interplay between ferroelectricity and metallicity in BaTiO3\, authored by Prof. Nicola Spaldin FRS\, a professor of materials science at ETH Zurich\, known for her pioneering research on multiferroics. \n\n\n\nTeo will give a brief introduction to ferroelectrics to make the paper easier to follow\, come along if you would like to see how molecular modelling is applied to different fields (in a more digestible way). \n\n\n\nHope to see you all there!
URL:https://thomasyoungcentre.org/event/tyc-journal-club-interplay-between-ferroelectricity-and-metallicity-in-batio3/
LOCATION:UCL Physics E3/7\, Gower Place\, London\, WC1E6 BN\, United Kingdom
CATEGORIES:Journal Club
ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250304T160000
DTEND;TZID=Europe/London:20250304T173000
DTSTAMP:20260409T221530
CREATED:20250204T123757Z
LAST-MODIFIED:20250213T120909Z
UID:6309-1741104000-1741109400@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Dispersion-corrected density-functional theory\, molecular crystals and interfaces of layered materials - Erin Johnson\, Dalhousie University
DESCRIPTION:TYC Highlight Seminar: Dispersion-corrected density-functional theory\, molecular crystals and interfaces of layered materials – Erin Johnson\, Dalhousie University Share on X\n\n\n\n\nRegistration is free but required. \n\n\n\n\nRegister here\n\n\n\n\nAbstract: \n\n\n\nInclusion of London dispersion in density-functional calculations is now standard practice in computational chemistry and materials science. In this talk\, we review how the dispersion energy can be written as an asymptotic series expansion from perturbation theory\, which can be added to the self-consistent density-functional energy. We will then focus on the exchange-hole dipole moment (XDM) model\, in which the dispersion coefficients are non-empirical and depend directly on the electron density and related properties. XDM can be used in conjunction with hybrid density functionals to provide highly accurate results for main-group thermochemistry\, van der Waals complexes\, and molecular crystals. Applications to molecular crystal structure prediction (CSP) will be highlighted\, including the CSP blind tests\, as well as to modeling interfaces of various metals with the layered semiconductor\, molybdenum disulfide.
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-erin-johnson-dalhousie-university/
LOCATION:LG11 Lecture Room\, Bentham House\, UCL\, 4-8 ENDSLEIGH GARDENS\, LONDON\, WC1H 0EG
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250226T150000
DTEND;TZID=Europe/London:20250226T180000
DTSTAMP:20260409T221530
CREATED:20250109T140617Z
LAST-MODIFIED:20250130T151450Z
UID:6191-1740582000-1740592800@thomasyoungcentre.org
SUMMARY:TYC Alumni Pathway Panel
DESCRIPTION:TYC Alumni Pathway Panel Share on X\n\n\n\n\nThe TYC is hosting the first 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. \n\n\n\nThey 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. \n\n\n\nThe panel will be structured as an in-person event\, with the panel attending online and in person. \n\n\n\nVas has handpicked our first panel\, who we believe will inspire you\, and provide a multitude of fascinating insights into life after PhD. \n\n\n\nThe event will be followed by a drinks social in the Nyholm Room. \n\n\n\nRegistration is free but required \n\n\n\n\nRegister\n\n\n\n\nPanellists\n\n\n\nChair: 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. \n\n\n\nYasmine Al-Hamdani – Naples & UCLYasmine is a post-doctoral researcher focused on modelling materials with ab initio methods such as quantum Monte Carlo. Yasmine finished her EngD at UCL in 2016 and has since worked at universities in Luxembourg\, Switzerland\, the UK\, and Italy. \n\n\n\nAlex Aziz – Manchester Metropolitan Materials Chemistry lecturer and part of the Joint Education Institute with Hubei UniversityMy research focuses on utilizing density functional theory and molecular dynamics methods to gain a fundamental understanding of material properties and their optimization for applications in energy storage and generation. \n\n\n\nZachary Goodwin – Extraordinary Junior Research Fellow in Materials\, Glasstone Research Fellow in Materials at University of OxfordMy research focuses on the theory and simulation of materials of interest for applications in energy storage technologies\, from liquid electrolytes to low-dimensional layered materials. \n\n\n\nSean Kavanagh – Environmental Fellow at Harvard University\, hosted by the Materials Intelligence Research group of Prof. Boris KozinskyMy research uses computational methods such as Density Functional Theory (DFT) and machine learning (ML) to simulate and predict the properties of materials – in particular defects in solids
URL:https://thomasyoungcentre.org/event/tyc-alumni-pathway/
LOCATION:Ramsay Lecture Theatre\, G21\, Christopher Ingold Building\, Gordon Street\, London\, WC1H 0AJ
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250218T160000
DTEND;TZID=Europe/London:20250218T180000
DTSTAMP:20260409T221530
CREATED:20250124T112321Z
LAST-MODIFIED:20250204T154211Z
UID:6255-1739894400-1739901600@thomasyoungcentre.org
SUMMARY:TYC AI/ML Interest Group Seminar: advances in machine learning for electrochemical systems
DESCRIPTION:TYC AI/ML Interest Group Seminar: advances in machine learning for electrochemical systems Share on X\n\n\n\n\n \n\n\n\nJörg Behler\, Ruhr University Bochum & Clotilde Cucinotta\, Imperial College London\n\n\n\nAtomistic Simulations with High-Dimensional Neural Network PotentialsJörg Behler – Lehrstuhl für Theoretische Chemie II\, Ruhr-Universität Bochum\, Germany and Research Center Chemical Sciences and Sustainability\, Research Alliance Ruhr\, Germany \n\n\n\nIn recent years\, there has been tremendous progress in the development of interatomic potentials employing machine learning. High-dimensional neural network potentials (HDNNP) are an important class of machine learning potentials\, which allow to combine the accuracy of electronic structure calculations with the efficiency of simple empirical potentials enabling large-scale simulations. HDNNPs can be classified into four generations\, which allow to study different types of systems and physical phenomena. In this talk\, an overview about the methodical evolution of HDNNPs will be given along with typical example applications to condensed systems with a particular focus on chemical processes at interfaces. \n\n\n\n \n\n\n\nExploring the Pt(111)-Electrolyte Interface Under Applied Potentials with Ab Initio Molecular DynamicsClotilde Cucinotta\, Imperial College London \n\n\n\nIn this talk\, I will discuss some complexities in the simulation of electrified interfaces at the nanoscale\, focusing on the impact of applied potentials on their physicochemical properties. My approach is based on the development of highly realistic ab initio molecular dynamics models of charged electrode-electrolyte interfaces under bias. I will discuss recent advancements in modelling the double layer of the electrified Pt(111)-electrolyte interface\, particularly in terms of its response to the applied electrode potential. This is achieved through the application of electrode-charging and potential control methodologies developed in my group. If time permits\, I will discuss how the how insights from molecular electronics can lead to a more sophisticated understanding of electrochemical phenomena.
URL:https://thomasyoungcentre.org/event/tyc-ai-ml-interest-group-seminar-advances-in-machine-learning-for-electrochemical-systems/
LOCATION:228 Bagrit theatre (2nd Floor)\, Royal School of Mines\, Imperial College London\, London\, SW7 2AZ
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250206T160000
DTEND;TZID=Europe/London:20250206T173000
DTSTAMP:20260409T221530
CREATED:20250127T115826Z
LAST-MODIFIED:20250127T120707Z
UID:6261-1738857600-1738863000@thomasyoungcentre.org
SUMMARY:King's Physics Dept. Seminar: Quantum Technologies & Algorithms for Chemistry and Life Science
DESCRIPTION:King's Physics Dept. Seminar: Quantum Technologies & Algorithms for Chemistry and Life Science Share on X\n\n\n\n\nMartina Stella – Algorithmiq & ICTP\, Trieste \n\n\n\nPlease join us in-person for a seminar by Dr Martina Stella (Algorithmiq and ICTP\, Trieste) at King’s College London\, Physics Department. \n\n\n\n\n\n\n\n\nREGISTER
URL:https://thomasyoungcentre.org/event/kings-physics-dept-seminar-quantum-technologies-algorithms-for-chemistry-and-life-science/
LOCATION:Room S7.06\, Strand Building 7th Floor\, Strand\, London\, WC2R 2LS\, United Kingdom
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20250116T161500
DTEND;TZID=Europe/London:20250116T161500
DTSTAMP:20260409T221530
CREATED:20241114T154149Z
LAST-MODIFIED:20250109T113555Z
UID:6102-1737044100-1737044100@thomasyoungcentre.org
SUMMARY:TYC  Highlight Seminar: A reassessment of rubber elasticity via full-field X-ray measurements - Vikram Deshpande\, University of Cambridge
DESCRIPTION:Seminar will be held in G20 followed by a drinks reception in G01\, Royal School of Mines. \n\n\n\nThe event is free to attend but registration is required: https://forms.office.com/e/0tPn5mX9BJ \n\n\n\n\n\n\n\n\n\n\nTYC  Highlight Seminar: A reassessment of rubber elasticity via full-field X-ray measurements – Vikram Deshpande\, University of Cambridge Share on X\n\n\n\n\nVikram Deshpande is a professor of Materials Engineering at the University of Cambridge. He has also served on the faculties at the University of California\, Santa Barbara and at the Technical University of Eindhoven. With his students and collaborators\, he has worked primarily in experimental and theoretical solid mechanics. His recognitions include the 2020 Rodney Hill Prize in Solid Mechanics\, the 2022 Prager Medal\, the 2022 ASME Koiter medal and the 2024 Bazant medal ASCE. He has been elected Fellow of the Royal Society\, London\, the UK Royal Academy of Engineering\, and an International Member of the US National Academy of Engineering (NAE). \n\n\n\nAbstract \n\n\n\nEngineering polymers\, including rubbers\, find extensive applications across diverse industries\, from aerospace to medicine. From Hooke’s law in the 1660s to the 1930s and 1940s work of Flory on polymer chains (1974 Nobel prize)\, the understanding of rubber elasticity was formalised in the 1940s via the Neo-Hookean model. This established the idea that\, under isothermal conditions\, stress is (non)linearly related to strain and no other state variable. Here\, we suggest that this fundamental concept might need to be revisited.  Using innovative X-ray measurements capturing the three-dimensional spatial volumetric strain fields\, we demonstrate that rubbers and indeed many common engineering polymers\, undergo significant local volume changes. But remarkably the overall specimen volume remains constant regardless of the imposed loading. This strange behaviour which also leads to apparent negative local bulk moduli is due to the presence of a mobile phase within these materials. Using a combination of X-ray tomographic observations and high-speed radiography to track the motion of the mobile phase we have revised classical thermodynamic frameworks of rubber elasticity. \n\n\n\nZ. Wang\, S. Das. A. Joshi\, A.J.D. Shaikeea and V.S. Deshpande (2024)\, 3D observations provide striking findings in rubber elasticity\, Proceedings of the National Academy of Sciences\, 121 (24)\, e2404205121. \n\n\n\nCommentary: C. Hartquist\, S. Wang and X. Zhao (2024)\, Local volume changes in deformed elastomers with mobile chains\, Proceedings of the National Academy of Sciences\, 121 (30)\, e2410811121.
URL:https://thomasyoungcentre.org/event/tyc-seminar-a-reassessment-of-rubber-elasticity-via-full-field-x-ray-measurements-vikram-deshpande-cambridge-university/
LOCATION:Royal School of Mines\, Exhibition Road\, Room G20\, South Kensington\, London\, SW7 2AZ\, United Kingdom
CATEGORIES:Main event
ORGANIZER;CN="Johannes Lischner":MAILTO:j.lischner@imperial.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241217T153000
DTEND;TZID=Europe/London:20241217T180000
DTSTAMP:20260409T221530
CREATED:20241217T091208Z
LAST-MODIFIED:20241217T091210Z
UID:6173-1734449400-1734458400@thomasyoungcentre.org
SUMMARY:TYC Christmas Party
DESCRIPTION:UCL Physics E3/7 \n\n\n\n\n\n\n\n\n\n\nTYC Christmas Party Share on X\n\n\n\n\nThe Thomas Young Centre invites you all to our annual Festive Celebration event for snacks & drinks\, mulled wine (and non-alcoholic alternatives)\, and the highly anticipated TYC Quiz of Year!
URL:https://thomasyoungcentre.org/event/tyc-christmas-party/
LOCATION:UCL Physics E7\, Gower Place\, WC1E 6BN
CATEGORIES:Main event
ORGANIZER;CN="Siam Sama":MAILTO:s.sama@ucl.ac.uk
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241212T150000
DTEND;TZID=Europe/London:20241212T170000
DTSTAMP:20260409T221530
CREATED:20241018T172753Z
LAST-MODIFIED:20241212T152243Z
UID:6022-1734015600-1734022800@thomasyoungcentre.org
SUMMARY:TYC Soiree: Bio Interest Group - Christian Jorgensen\, University of Portsmouth & Matteo T. Degiacomi\, University of Edinburgh
DESCRIPTION:Venue: Roberts Building 421\, UCL \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Soiree: Bio Interest Group – Christian Jorgensen\, University of Portsmouth & Matteo T. Degiacomi\, University of Edinburgh Share on X\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nFor anyone attending online:https://ucl.zoom.us/j/91099194419?pwd=5QQfxercjapHZn3GCJltojEV90jcQ9.1Meeting ID: 910 9919 4419Passcode: 825356 \n\n\n\n\n\n\n\n\n\n\n\n\n\nComputational Models of Complex Membranes For Drug Delivery – Christian Jorgensen\, University of PortsmouthThe use of computational models powered by Molecular Dynamics (MD) simulations has allowed for the construction of atomic-detail models of biophysical systems of interest. Here we demonstrate the use of MD simulations to construct a model of the blood-brain barrier endothelial cell membrane\, and the human Stratum Corneum skin membrane. We show permeability simulations across these systems and elucidate the thermodynamics of transport for libraries of compounds.  \n\n\n\nChristian Jorgensen studied chemistry at Oxford University\, followed by a PhD in Chemistry at King’s College London. He was a Postdoctoral Fellow with Peter Searson at Johns Hopkins\, followed by a Postdoc at Georgetown University in Washington DC with Peter Olmsted. He was a Marie Sklodowska Curie Fellow at Aarhus University in Denmark\, where he worked on multidrug resistance. He joined Portsmouth University as a Senior Lecturer in Pharmaceutical Sciences in 2024. His interest is in computational biophysics\, with a focus on complex membranes and membrane proteins. \n\n\n\nLearning (from) protein dynamics – Matteo T. Degiacomi\, Durham UniversityDetermining the different conformational states of a protein and the transition paths between them is key to fully understanding the relationship between biomolecular structure and function. I will discuss how a convolutional neural network can learn a continuous conformational space representation from example structures produced by molecular dynamics simulations. I will then show how such representation\, obtained via our software molearn (1)\, can be leveraged to predict putative protein transition states (2)\, or to generate conformations useful in the context of flexible protein-protein docking (3). \n\n\n\n1.  S. C. Musson and M.T. Degiacomi\, Molearn: a Python package streamlining the design of generative models of biomolecular dynamics. Journal of Open Source Software (2023)2. V.K. Ramaswamy et al.\, Learning Protein Conformational Space with Convolutions and Latent Interpolations. Physical Review X (2021).3. M.T. Degiacomi\, Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space. Structure (2019). \n\n\n\nMatteo Degiacomi obtained an MSc in Computer Science and a PhD in computational biophysics in Ecole Polytechnique Fédérale de Lausanne (EPFL). In 2013\, funded by a Swiss National Science Foundation Early Postdoc Mobility Fellowship\, he joined the research groups of Prof Justin Benesch and Prof Dame Carol Robinson FRS in the University of Oxford. In 2017 he obtained an EPSRC Junior Research Fellowship\, allowing him to establish his independent research in Durham University\, and in 2020 he was promoted to Associate Professor. In 2024 he moved to the University of Edinburgh\, to take the position of Reader in Biomedical Artificial Intelligence joint between the Schools of Informatics and Chemistry.
URL:https://thomasyoungcentre.org/event/tyc-soiree-bio-interest-group-christian-jorgensen-university-of-portsmouth-matteo-t-degiacomi-durham-university/
LOCATION:Roberts Building 421\, UCL\, Torrington Place\, London\, WC1E 7JE\, United Kingdom
CATEGORIES:Main event
ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk
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