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X-WR-CALNAME:THOMAS YOUNG CENTRE
X-ORIGINAL-URL:https://thomasyoungcentre.org
X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251001T150000
DTEND;TZID=Europe/London:20251001T170000
DTSTAMP:20260430T135916
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:20251008T151500
DTEND;TZID=Europe/London:20251008T171500
DTSTAMP:20260430T135917
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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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251015T160000
DTEND;TZID=Europe/London:20251015T170000
DTSTAMP:20260430T135917
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
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20251029T150000
DTEND;TZID=Europe/London:20251029T170000
DTSTAMP:20260430T135917
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:20251030T140000
DTEND;TZID=Europe/London:20251030T170000
DTSTAMP:20260430T135917
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
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