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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
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DTSTART;TZID=Europe/London:20251015T160000
DTEND;TZID=Europe/London:20251015T170000
DTSTAMP:20260409T215802
CREATED:20250903T140304Z
LAST-MODIFIED:20250905T121109Z
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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:20260409T215802
CREATED:20250729T153140Z
LAST-MODIFIED:20251008T121710Z
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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:20251001T150000
DTEND;TZID=Europe/London:20251001T170000
DTSTAMP:20260409T215803
CREATED:20250813T150956Z
LAST-MODIFIED:20250926T153843Z
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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
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250915T130000
DTEND;TZID=Europe/London:20250918T140000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250910T150000
DTEND;TZID=Europe/London:20250910T160000
DTSTAMP:20260409T215803
CREATED:20250828T111112Z
LAST-MODIFIED:20250909T190423Z
UID:6879-1757516400-1757520000@thomasyoungcentre.org
SUMMARY:TYC - CCP9 Visiting Professor Seminar: Mark van Schilfgaarde\, NREL
DESCRIPTION:TYC – CCP9 Visiting Professor Seminar: Mark van Schilfgaarde\, NREL Share on X\n\n\n\n\n\n\n\n\n\nRegister here\n\n\n\n\nResponse functions of correlated systems within Green’s function theory \n\n\n\nWe present a detailed examination of one- and two-particle spectral functions in a vari- ety of correlated systems within diagrammatic many-body perturbation theory (MBPT). Diagrammatic Green’s function methods provide a natural path for an ab initio description of many-body phenomena. Diagrams generate both response functions and the effective time-dependent potential\, which is generated from response functions. This makes it a natural vehicle to model probes such as inelastic neutron neutron scattering\, ARPES\, EELS\, and RIXS. However\, much depends on the fidelity of the theory used to generate the Green’s functions. Finding adequate prescriptions for constructing Green’s functions is particularly daunting when systems are strongly correlated. \n\n\n\nIn traditional ab initio formulations\, the potential is calculated at the lowest order (GW) as a perturbative correction to density functional theory. However\, uncontrolled approximations in the reference propagate to MBPT\, which obscures and also limits the range of validity. We present an approach developed within the Questaal community code\, which starts at its lowest level the quasiparticle self-consistent GW (QSGW ) approxima- tion. Self-consistency can sometimes be essential\, as we show for TiSe2 and the 1D cuprate SrCuO2. Through self-consistency discrepancies with experiment become highly system- atic\, allowing us to identify which missing diagrams are the most important. This enables the theory to be refined in a systematic manner. We will show how addition of electron- hole diagrams dramatically improves its fidelity. The need for other diagrams become apparent when spin fluctuations become important. These we include by augmenting QSGW with dynamical mean field theory. \n\n\n\nQSGW is particularly effecting at characterizing spectral functions in magnetic van der Waals insulators. We present a detailed analysis of one- and two-body spectral functions in CrSBr\, a new 2D magnetic system that shows much promise for superseding the well- known transition metal dichalcogenides\, as a medium for integrated circuitry in quantum photonics\, optoelectronics\, and spintronics. Experimental observations of one-body and excitonic spectra\, their dependence on temperature\, magnetic field\, and layer thickness can be explained in detail. These excitons are intermediate between the Frenkel and Wannier limits. We show the connection between MBPT and ligand field theory traditionally used to describe them\, and the range of validity and limits to each.
URL:https://thomasyoungcentre.org/event/tyc-ccp9-visiting-professor-seminar-mark-van-schilfgaarde-nrel/
LOCATION:S3.30 Strand Building\, King’s College London\, Strand\, London\, WC2R 2LS\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250904T140000
DTEND;TZID=Europe/London:20250904T160000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250724T150000
DTEND;TZID=Europe/London:20250724T163000
DTSTAMP:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250514T130000
DTEND;TZID=Europe/London:20250514T150000
DTSTAMP:20260409T215803
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
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250507T150000
DTEND;TZID=Europe/London:20250507T163000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250424T150000
DTEND;TZID=Europe/London:20250424T180000
DTSTAMP:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250218T160000
DTEND;TZID=Europe/London:20250218T180000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250206T160000
DTEND;TZID=Europe/London:20250206T173000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20250116T161500
DTEND;TZID=Europe/London:20250116T161500
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241217T153000
DTEND;TZID=Europe/London:20241217T180000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241212T150000
DTEND;TZID=Europe/London:20241212T170000
DTSTAMP:20260409T215803
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241128T140000
DTEND;TZID=Europe/London:20241128T160000
DTSTAMP:20260409T215803
CREATED:20241108T172600Z
LAST-MODIFIED:20241121T120922Z
UID:6075-1732802400-1732809600@thomasyoungcentre.org
SUMMARY:TYC Recently Appointed Academic Talks: James P. Ewen - Imperial\, Michelle Sahai - Brunel & Curt von Keyserlingk - King’s
DESCRIPTION:TYC Recently Appointed Academic Talks: James P. Ewen – Imperial\, Michelle Sahai – Brunel & Curt von Keyserlingk – King’s Share on X\n\n\n\n\nJames P. Ewen – Imperial College LondonFrom silicon to silicone alternatives: towards virtual screening of hair care ingredientsShampoos and conditioners form part of many people’s daily routine. These complex formulated products aim to cleanse and repair the hair surface to maintain a satisfactory look and feel. Huge volumes of these products are sold every year and the global hair care market is valued at close to $100B. There is currently a industry-wide drive to improve the environmental credentials (e.g. biodegradability\, biocompatibility\, and sustainability) of hair care products\, without compromising their performance. Molecular simulations are seen as an important tool with which to reduce the cost and increase the speed of R&D towards more eco-friendly products compared to laboratory-based methods and panel testing. In this talk\, I will present a coarse-grained molecular dynamics framework to study adsorption\, wettability [1]\, and friction [2] of hair care ingredients on biomimetic hair surfaces. I will present results for simple surfactants [3]\, polymers\, and polymer-surfactant complexes [4]. Ongoing work to generalise the methodology to enable virtual screening of the performance of potential new hair care ingredients and formulations will also be discussed. \n\n\n\n[1] Weiand et al.\, Soft Matter\, 2022\, 18\, 1779 (https://doi.org/10.1039/d1sm01720a)[2] Weiand et al.\, Nanoscale\, 2023\, 15\, 7086 (https://doi.org/10.1039/d2nr05545g)[3] Weiand et al.\, PCCP\, 2023\, 25\, 21916 (https://doi.org/10.1039/D3CP02546B)[4] Weiand et al.\, Langmuir\, 2024\, 40\, 7933-7946 (https://doi.org/10.1021/acs.langmuir.3c03737) \n\n\n\nCurt von Keyserlingk – King’s College LondonEntanglement and the classification and simulation of many-body systemsIn recent years we’ve expanded our understanding of entanglement in many-body quantum systems; both how it behaves in ground states\, and how it grows out-of-equilibrium. Entanglement is very difficult to measure in experiments. But through understanding it better\, we’ve made great progress in classifying quantum phases of matter\, and in developing algorithms for efficiently simulating quantum systems. I will review some recent progress in these directions.  \n\n\n\n \n\n\n\nMichelle Sahai – Brunel University of LondonElucidating the Molecular Mechanism of Action of Stimulant New Psychoactive Substances (NPS) that target the High-affinity Transporter for DopamineDrug misuse is a significant social and public health problem worldwide. Misused substances exert their neurobehavioural effects through changing neural signalling within the brain\, many of them leading to substance dependence and addiction in the longer term. Among drugs with addictive liability\, there are illicit classical stimulants such as cocaine and amphetamine\, and their more recently available counterparts known as novel psychoactive substances (NPS). Stimulants normally increase dopamine availability in the brain\, including the pathway implicated in reward-related behaviour. This pattern is observed in both animal and human brain. The main biological target of stimulants\, both classical and NPS\, is the dopamine transporter (DAT) implicated in the dopamine-enhancing effects of these drugs. To achieve a greater understanding of the core phenomena that decide about the addictive potential of stimulant NPS\, studying the molecular mechanisms underpinning the interactions between stimulant NPS\, such as benzofurans\, cathinones or piperidine derivatives and DAT is critical. Towards this goal\, we are currently taking advantage of powerful computational chemistry approaches such as molecular modelling and simulation in combination with standard neurobiological techniques such as autoradiography and voltammetry.  The structural and pharmacological evidence of stimulant mechanism of action of different classes of NPS at DAT will be presented; evidence that suggests the potential addictive properties and informs about the health risk related to its use. Research of this kind is of interest to not only scientists but also health professionals as updated knowledge of NPS\, their modes of action and health risks\, is needed to tackle the challenges posed by NPS misuse. Currently applied to assess the addictive potential of NPS\, this work provides further opportunities to understand the mechanisms of other physiologically important proteins\, including the serotonin (SERT) and norepinephrine (NET) transporters. This work also highlights other targets of synthetic compounds like the serotonin\, cannabinoid and opioid GPCRs; the mechanism of the later should be urgently addressed considering the recent spate of opioid abuse. \n\n\n\nSahai\, M. A. & Opacka-Juffry\, J. Molecular mechanisms of action of stimulant novel psychoactive substances that target the high-affinity transporter for dopamine. Neuronal Signal. 5\, 20210006 (2021). \n\n\n\nLoi\, B.\, Sahai\, M. A.\, De Luca\, M. A.\, Shiref\, H. & Opacka-Juffry\, J. The Role of Dopamine in the Stimulant Characteristics of Novel Psychoactive Substances (NPS) -Neurobiological and Computational Assessment Using the Case of Desoxypipradrol (2-DPMP). Front. Pharmacol. 11\, 1 (2020). \n\n\n\nSahai\, M. A.\, Davidson\, C.\, Dutta\, N. & Opacka-Juffry\, J. Mechanistic insights into the stimulant properties of novel psychoactive substances (NPS) and their discrimination by the dopamine transporter – in silico and in vitro exploration of dissociative diarylethylamines. Brain Sci. 8\, 63 (2018). \n\n\n\nSahai\, M. A.\, Davidson\, C.\, Khelashvili G.\, Barrese\, V.\, Dutta\, D.\, Weinstein\, H. & Opacka-Juffry\, J.Combined in vitro and in silico approaches to the assessment of stimulant properties of novel psychoactive substances – The case of the benzofuran 5-MAPB. Prog. Neuro-Psychopharmacology Biol. Psychiatry 75\, 1–9 (2017).
URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks-james-p-ewen-imperial-michelle-sahai-brunel-curt-von-keyserlingk-kings/
LOCATION:Room G01\, Imperial College London Royal School of Mines\, Imperial College London\, South Kensington Campus\, London\, SW7 2AZ\, United Kingdom
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241114T140000
DTEND;TZID=Europe/London:20241114T150000
DTSTAMP:20260409T215803
CREATED:20241017T163626Z
LAST-MODIFIED:20241018T104142Z
UID:5991-1731592800-1731596400@thomasyoungcentre.org
SUMMARY:TYC early-career researchers workshop on modern tools in software development
DESCRIPTION:TYC early-career researchers workshop on modern tools in software development Share on X\n\n\n\n\n\n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\nA one-hour introduction to Visual Studio Code by Araf Haque\, King’s College London \n\n\n\n\nHow to install VS code for Windows\, Mac and Linux\n\n\n\nHow to access HPC: particularly Young and CREATE\n\n\n\nHow to make\, edit\, and manage files and projects\n\n\n\nInstalling overleaf\n\n\n\nHow to use Git integration and GitHub copilot
URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-workshop-on-modern-tools-in-software-development/
LOCATION:Venue: S7.06\, King’s College London\, Strand Campus\, Strand\, London\, WC2R 2LS
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20241029T133000
DTEND;TZID=Europe/London:20241031T133000
DTSTAMP:20260409T215803
CREATED:20240228T143725Z
LAST-MODIFIED:20241029T150239Z
UID:4929-1730208600-1730381400@thomasyoungcentre.org
SUMMARY:MMM Hub Conference & User Meeting 2024
DESCRIPTION:MMM Hub Conference & User Meeting 2024 Share on X\n\n\n\n\nVenue: Battle of Britain Bunker\, Wren Ave\, Uxbridge UB10 0GG \n\n\n\nThe Materials and Molecular Modelling (MMM) Hub is holding a conference and user meeting between 29-31 October 2024\, to bring together the national community of modellers in materials and theoretical chemistry to present the latest research in the field\, and provide the opportunity to network and discuss with like-minded researchers.  The meeting is taking place at the Battle of Britain Bunker\, Wren Ave\, Uxbridge UB10 0GG\, close to Brunel University London. \n\n\n\n\n\nThe conference will highlight the high-calibre scientific throughput produced across the MMM Hub’s partner community and beyond\, highlighting particularly the contribution of modern HPC resources (including MMM Hub’s ‘Young’)\, in enabling these advances.   A selection of breakthrough materials and molecular modelling research taking place across the country will be presented\, addressing challenges to society and industry through simulation at the atomic scale\, alongside discussion in emerging computing trends and how this impacts materials scientists. \n\n\n\nTopics will include\, but not be limited to\, molecular modelling\, biological and technological soft matter\, functional materials and devices\, structural materials\, surfaces and interfaces and methods and method development.  The meeting will provide an excellent opportunity for researchers at all levels to learn about the forefront of this important field in numerical simulation\, and to showcase their most recent results. \n\n\n\nThe meeting will see a number of invited and contributed talks\, plus a selection of 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 the day\, and at a drinks reception and Poster Presentation. \n\n\n\n\n\n\n\nTuesday 29th October 2024 \n\n\n\n\n\n\n\n\n\n\n\nWednesday 30th October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nThursday 31st October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nMMM Hub Conference & User Meeting Programme 2024Download\n\n\n\n \n\n\n\n\n\n\n\n\n\n\n\nInvited speakers\n\n\n\nNavigating Materials Space with Machine Learning – Keith Butler\, University College LondonThe discovery and design of new materials is critical for advancing carbon-emission reducing technologies such as renewable energy and electric vehicles. Experimental discovery of new materials is typically slow and costly\, quantum mechanics (QM) calculations have brought computational materials design within reach. However\, QM calculations are often limited to relatively small sets of materials\, as their computational costs are too great for large-scale screening\, this is the case for calculating properties required for new energy materials. New methods in machine learning (ML) and deep learning (DL) have emerged as a powerful complementary tool to QM calculations – learning rules from data calculated from QM and applying cheap\, efficient models to explore large chemical spaces. However\, several challenges still exist for example\, learning from small and limited datasets\, obtaining measures of confidence in models and understanding the results of DL models. All these challenges must be addressed to fully realise the power of DL for design of new sustainable materials. In this talk I will give examples of recent work in our group to address these issues\, including using unsupervised learning to accelerate the characterisation of battery materials without requiring labelled data[1]\,   building models with reliable uncertainty quantification [2]\, capable of learning on significantly smaller datasets than regular DL models and using DL to match experimental and simulated data [3]. Finally\, I will also discuss how the latest exciting developments in large language models could help to solve the challenges of crystal structure prediction [4]. \n\n\n\n1 Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders npj Computational Materials 9 (1)\, 14\, 20232 Entropy-based active learning of graph neural network surrogate models for materials properties The Journal of Chemical Physics 155 (17)\, 174116\, 20213 Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data Digital Discovery 2.578\, 20234 Crystal Structure Generation with Autoregressive Large Language Modeling arXiv preprint arXiv:2307.04340\, 2023 \n\n\n\nA force field for the periodic table – Gábor Csányi\, University of CambridgeA new computational task has been defined and solved over the past 15 years for extended material systems: the analytic fitting of the Born-Oppenheimer potential energy surface as a function of nuclear coordinates. The resulting potentials  (“force fields”) are reactive\, many-body\, with evaluation costs that are currently on the order of 0.1-10 ms/atom/cpu core (or about 1-10ms on a powerful GPU)\, and reach accuracies of a few meV/atom when trained specifically for a given system using iterative or active learning methods. The latest and most successful architectures leverage many-body symmetric descriptions of local geometry and equivariant message passing networks.  Perhaps the most surprising recent result is the stability of models trained on very diverse training sets across the whole periodic table. Our recently discovery is that the MACE-MP-0 model that was trained on just ~150\,000 real and hypothetical small inorganic crystals (90% of training set < 70 atoms)\, is capable of stable molecular dynamics at ambient conditions on any system tested so far – this includes crystals\, liquids\, surfaces\, clusters\, molecules\, and combinations of all of these. The astounding generalisation performance of such foundation models open the possibility to creating a universally applicable interatomic potential with useful accuracy (especially when fine-tuned with a little bit of domain-specific data)\, and democratise quantum-accurate large scale molecular simulations by lowering the barrier to entry into the field. \n\n\n\nIdentifying CO2 Conversion Catalysts: High-Throughput DFT Calculations\, Machine Learning\, and Beyond – Devis Di Tommaso\, Queen Mary University of LondonThe rising carbon dioxide (CO2) level and overall concentrations in the atmosphere due to fossil fuel combustion\, a major cause of global warming\, pose a serious threat to humankind. One of the most promising solutions to mitigating this risk is the chemical conversion of gaseous CO2 into value-added chemicals and materials. Catalysts can facilitate favourable pathways to reduce the overall energy requirements of the electrochemical CO2 reduction reaction (eCO2RR). The eCO2RR has emerged as a potential strategy for converting CO2 because if coupled with electricity from renewable sources (wind\, solar\, or hydropower plants)\, the eCO2RR could achieve a carbon-neutral energy cycle [1]. Unfortunately\, due to the inertness of CO2\, the main challenge is to find a specific catalyst capable of accelerating the sluggish kinetics of the eCO2RR. In this talk\, I will give an overview of computational strategies we have developed based on the u quantum chemical methods [2-4]\, high-throughput calculations [5]\, and machine learning [6\, 7] methods to accelerate the discovery of earth-abundant and active metal-based catalysts.. References: [1] Z. Wang\, Y. Zhou\, P. Qiu\, C. Xia\, W. Fang\, J. Jin\, L. Huang\, Y. Q. Su\, R. Crespo-Otero\, X. Tian\, B. You\, W. Guo\, D. Di Tommaso\, Y. Pang\, S. Ding\, and B. Y. Xia\, Advanced catalyst design and reactor configuration upgrade in electrochemical carbon dioxide conversion\, Advanced Materials\, 2023\, 35\, 2303052; [2] W. Lin\, A. G. Nabi\, M. Palma\, and D. Di Tommaso\, Copper nanowires for electrochemical CO2 reduction reaction\, ACS Applied Nano Materials\, 2024\, doi: 10.1021/acsanm.3c06116; [3] Q. Zhao\, K. Lei\, B. Yu Xia\, R. Crespo-Otero\, and D. Di Tommaso\, Molecular engineering binuclear copper catalysts for selective CO2 reduction to C2 products\, Journal of Energy Chemistry\, 2024\, 90\, 166-173; [4] Q. Zhao\, R. Crespo-Otero\, and D. Di Tommaso\, The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO2 conversion to C1 chemicals\, Journal of Energy Chemistry\, 2023\, 85\, 490–500; [5] Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion\, A. G. Nabi\, A. ur Rehman\, A. Hussain\, and D. Di Tommaso\, Molecular Catalysis\, 2022\, 527\, 112406; [6] A. Muthuperiyanayagam and D. Di Tommaso\, Electrocatalytic CO2 reduction on amorphous Cu surfaces: Unveiling structure-activity relationships\, ChemRxiv\, 2024\, doi: 10.26434/chemrxiv-2024-bxqmn; [7] M. Anselmi\, G. Slabaugh\, R. Crespo-Otero\, and D. Di Tommaso\, Molecular graph transformer: stepping beyond ALIGNN into long-range interactions\, Digital Discovery\, 2024\, DOI: 10.1039/D4DD00014E \n\n\n\nThe (other) big bang theory: towards a structure/property model to rationalise the impact sensitivities of energetic materials – Carole A. Morrison\, University of EdinburghImpact sensitivity is a measure of how much mechanical energy is required to initiate explosives and propellants. This important safety metric is typically measured by a simple experiment\, where a known weight is dropped from an increasing height\, until the minimum threshold energy is observed. However\, the data obtained (essentially a binary call of ‘go\, no-go’) is prone to user interpretation and variations in sample purity\, crystallinity\, temperature\, humidity etc. This uncertainty in the experimental measurement has driven the need for physical models that can successfully link the chemical structure to the material property. \n\n\n\nOver the last five or so years we have developed a condensed phase model that can link the crystal structure\, via its phonon density of states (computed using plane-wave DFT)\, to its impact sensitivity. Based on the principles of vibrational up-pumping we have now successfully applied this model to ca. 40 energetic materials. However\, while it is important for a model to predict the desired property from the given structure\, the reverse process is actually more powerful\, i.e. for a desired impact sensitivity what sort of molecules should I make? For this more data is needed\, and our existing workflow becomes unmanageable. In short\, it’s time to think about machine learning. \n\n\n\nThis talk outlines our approach to building a machine learning model for impact sensitivity using features we learned from our vibrational up-pumping model\, alongside others that can act to guide synthetic chemists in molecular design. We also consider how to approach the issue of uncertainty in the experimental dataset. \n\n\n\nExploring hybrid organic/2D van der Waals heterostructures with first-principles quantum mechanical simulations – Juliana Morbec\, Keele UniversityCombining two-dimensional (2D) materials with organic materials can be highly attractive for applications that require flexibility and where size and weight are important parameters\, such as in wearable\, portable\, and mobile devices. Organic materials often exhibit excellent optical absorption efficiency and photo- and temperature-induced conformational changes\, while 2D materials tend to demonstrate relatively high carrier mobility\, superior mechanical flexibility\, and tunable electronic and optical properties. Combining both systems can stabilize the organic materials and create heterostructures with both high carrier mobility and high optical absorption efficiency\, which is promising for solar energy conversion. In this work\, we investigate heterostructures composed of organic molecules (e.g.\, pentacene and azulene) and transition metal dichalcogenides (TMDs) for application in photovoltaic devices\, using density-functional-theory calculations. We examine the interaction between the molecules and monolayer TMDs\, as well as the band alignment of the heterostructures\, considering the effects of molecular coverage\, rotation\, and dielectric screening. \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nThis year’s MMM Hub Conference is supported by AWE\, Hewlett Packard Enterprise (HPE)\, The American Society for Mechanical Engineers (ASME)\, RSC Advances\, and RSC Molecular Systems Design & Engineering (MSDE) \n\n\n\nRSC MSDE are offering up to 2 MSDE sponsored poster/presentation prizes each consisting of a certificate\, £200 RSC Books voucher and a free RSC student membership for a year. \n\n\n\nRSC Advances is offering a £100 prize to a winning poster presenter. \n\n\n\n\n\n\n\n\n\n\n\nGetting to the Battle of Britain Bunker\n\n\n\n\nBY TUBE:Nearest station Uxbridge (Metropolitan and Piccadilly)\, then one mile walk through Dowding Parkvia the High Street and St Andrews Road\, signposted by blue and brown tourist signs. There is a cab rank at Uxbridge.BY BUS:  To St. Andrew’s Church on the A10 or U3 from Heathrow or the 427\, U1\, U4 or U7 then walk through Dowding Park. Bus U2 stops at the junction of Hercies Road and Honey Hill.  Check routes at www.tfl.gov.uk/plan-a-journey\n\n\n\nBY CAR: Use satnav postcode UB10 0GG or search maps for Battle of Britain Bunker\n\n\n\n\n\n\n\n\nACCESS\n\n\n\nThere are accessible parking spaces available near the main entrance\, a lift inside the building and a ramp up to the building. \n\n\n\nSuggested hotel: Premier Inn\, Colham House\, Bakers Road\, Uxbridge\, UB8 1QJ \n\n\n\n\n\n\n\nMMM-Hub-conference-2024-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 2024 Organising Committee George Booth\, King’s College LondonAlejandro Santana Bonilla\, King’s College LondonRicardo Grau-Crespo\, University of ReadingEd Smith\, Brunel University LondonKaren Stoneham\, University College LondonDavid Wilkins\, Queen’s University BelfastJun Xia\, Brunel University London
URL:https://thomasyoungcentre.org/event/mmm-hub-conference-user-meeting-2024/
LOCATION:London
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20241014T133000
DTEND;TZID=Europe/London:20241015T140000
DTSTAMP:20260409T215803
CREATED:20240607T144023Z
LAST-MODIFIED:20241002T163714Z
UID:5367-1728912600-1729000800@thomasyoungcentre.org
SUMMARY:Advances in modelling defects and interfaces workshop
DESCRIPTION:Institute of Physics (IOP)\, London \n\n\n\n\n\n\n\n\n\n\nAdvances in modelling defects and interfaces workshop Share on X (formerly Twitter)\n\n\n\n\nThe Thomas Young Centre takes great pleasure to announce the workshop “Advances in modelling defects in solids and interfaces”\, being organised to honour the achievements of Professor Alexander Shluger in modelling defects and interfaces in solids and nanosystems and contributions to computational materials science. \n\n\n\nAlex has been part of the UK Computational Materials Science community for more than 30 years\, first working at the Royal Institution\, and since 1996 at University College London\, where he has been a Head of the Condensed Matter and Materials Physics group and co-director of the Thomas Young Centre. \n\n\n\nHe has made important contributions to the theoretical modelling of defects in the bulk and at surfaces and interfaces of insulators.  He also contributed to developing models explaining mechanisms of imaging and manipulation of surface atoms and molecules using atomic force microscopy. His achievements were recognised by the Institute of Physics (IoP) by the award of the David Tabor Medal and Prize in 2020. \n\n\n\nAlex continues to maintain a very active research group at UCL: https://www.ucl.ac.uk/condensed-matter-material-physics/alexander-shluger-group \n\n\n\nMonday 14 October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTuesday 15 October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n10 invited speakers will deliver research talks at the forefront of computational materials science\, who are long-term collaborators or former students and postdocs of Alex: \n\n\n\nEnergy of electron traps in insulating oxides – Valeri Afanas’ev\, KU Leuven\, BelgiumFor more than 60 years insulating oxides were the key enables of integrated semiconductor electronics evolving from the “classical” SiO2 thermally grown on Si to the nowadays successors like high-k (Al2O3\, HfO2\, ZrO2\,…) and low-k (porous SiOCN matrices) layers. Not surprisingly\, reliability of these insulators became the core issue in securing sufficient lifetime of the functional devices. Charge trapping\, development of leakage current and\, as the ultimate failure\, dielectric breakdown are seen as the consequence of injected electronic charges prompting a deeper understanding of electron-network interactions. Though in the case of SiO2 the decennia of research by electron spin resonance (ESR) revealed significant impact of dangling bond (DB) defects (Pb-\, E’-type centers)\, it appears not to be the case in high-k metal oxides urging to re-consider the DB paradigm as whole. In these systems\, the ESR analysis was mostly successful in revealing the impurity-related trapping sites but not the intrinsic ones. In these circumstances\, the spectroscopic information about critically important imperfections of the oxide matrix should be delivered by alternative methods. The most straightforward approach addresses the core effect – charges generated due to electron and hole trapping. Since microscopic parameters of the trapping process (capture cross section\, trapping rate\, etc.) do not deliver information about atomic arrangements responsible for the trapping\, one might consider analysis of the “final result”\, i.e.\, the trapped electron (hole) state\, to “recognize the enemy”. It will be shown that\, unlike in the case of SiO2\, the trapped electron sites in high-k metal oxides can be assessed by optical excitation (de-population\, i.e.\, the trapped charge removal) which opens the way to their spectroscopic identification through trapped electrons energy distribution. Several typical energies of the trapped electrons can be identified within the bandgap of insulating oxides. With this information as the solid reference\, theoretical modelling of the defects emerges an unmissable tool of defect identification. As the oxygen deficiency models appear to fail in explaining the electron trapping evolution as affected by technological processing\, one is prompted to search for alternative culprits for electron trapping. The simulations reveal that the experimentally observed deep (2-3 eV) electron trapping can be explained by self-localization of electrons in polaronic states related to disorder of the amorphous oxide network. Furthermore\, comparison of optical and thermal energies of electron escape from the trap allowed us to estimate the relaxation energy which also appears to be consistent with the polaronic hypothesis. These results show that\, even in the absence of atomic information delivered by ESR\, the trapping sites can be identified on the basis of their energy spectrum using modelling of the trapping sites. \n\n\n\nNew insights into defect and electronic properties of oxides and nitrides – Richard Catlow; Department of Chemistry\, University College London \n\n\n\nWe will discuss recent work on the defect and electronic structure of technological important oxide and nitride materials. We will highlight the role of QM/MM methods in modelling these materials and will show how these methods can be integrated with other computational approaches. Recent work on the following materials will be reviewed: \n\n\n\n\nCeO2 where we will show how by applying QM/MM techniques in conjunction with Mott-Littleton and periodic methods\, we have developed a consistent set of models for the defect and electronic structure of the material.\n\n\n\nAlN and GaN\, where we characterise the basic defect structure and in the latter case discuss dopant-defect complexes leading to p-type conductivity\n\n\n\nZnO where we discuss both the intrinsic defect structure and that of Li and Cu doped systems.\n\n\n\n\nWhole focusing on these materials\, we will aim to give a broader perspective on modelling defects in insulators and semiconductors. \n\n\n\nRemoving the defect in Scanning Probe Microscopy – Adam Foster\, Aalto University\, FinlandScanning Probe Microscopy (SPM) has been the engine of characterization in nanoscale systems in general\, and the evolution of functionalized tips as a reliable tool for high-resolution imaging without material restrictions has been a breakthrough in studies of molecular systems [1]. In parallel\, machine learning (ML) methods are increasingly being applied to data challenges in SPM. In particular\, the success of deep learning in image recognition tasks has led to their application to the analysis of SPM images\, especially in the context of surface feature characterisation and techniques for autonomously-driven SPM [2]. \n\n\n\nIn this work\, we explore the general potential for using ML approaches to aid in the analysis of Atomic Force Microscopy (AFM) and Scanning Tunnelling Microscopy (STM) images\, along with the possibilities of introducing ML automation into experimental workflows. As an example\, we build upon a deep learning infrastructure that matches a set of AFM/STM images with a unique descriptor characterizing the molecular configuration [3]\, and then develop a workflow that takes experimental images of complex molecular systems and revises initial ML structure predictions with neural network potential simulations [4]. In this context\, we discuss the challenges of handling experimental data and possible data augmentation strategies. Beyond this\, we show how ML approaches can be used actively during SPM experiments for construction of nanostructures through atomic manipulation [5]\, while also highlighting approaches towards automated construction of more complex molecular systems atom-by-atom and bond-by-bond. \n\n\n\nReferences:[1] N. Pavliček and Leo Gross\, Nature Reviews Chemistry 1\, 1–11 (2017)[2] O.M. Gordon and P.J. Moriarty\, Mach. Learn.: Sci. Technol. 1 (2020) 023001; Sergei V. Kalinin et al\, MRS Bulletin (2022) s43577-022-00413-3[3] B. Alldritt\, P. Hapala\, N. Oinonen\, F. Urtev\, O. Krejci\, F. F. Canova\, J. Kannala\, F. Schulz\, P. Liljeroth\, and A. S. Foster\, Sci. Adv. 6 (2020) eaay6913; Lauri Kurki\, Niko Oinonen and Adam S. Foster\, ACS Nano (2024) acsnano.3c12654[4] F. Priante\, N. Oinonen\, Y. Tian\, D. Guan\, C. Xu\, S. Cai\, P. Liljeroth\, Y. Jiang\, and A. S. Foster\, ACS Nano (2024) acsnano.3c10958[5] I-Ju Chen\, Markus Aapro\, Abraham Kipnis\, Alexander Ilin\, Peter Liljeroth and Adam S. Foster\, Nat. Commun. 13 (2022) 7499 \n\n\n\nDefects: How many is too many? – Jacob Gavartin\, Schroedinger Inc.Solid state defects are typically defined as a 1\,2\, or 3-dimensional violation of an otherwise “perfect” crystal atomic order. It is a powerful concept which has been tremendously successful in the description of numerous properties of real materials. The progress in theory of defects has been significant\, not least due to the pioneering contributions of UCL academicians such as professors Marshall Stoneham\, Richard Catlow and Alex Shluger to name a few. The success in this field has led to a change of current theoretical aspirations from descriptive models to quantitative predictions of defect related properties. In this contribution I shall discuss a few examples where a canonical notion of a defect as an isolated species breaks down due to the defects’ interactions\, so that defect aggregated properties differ significantly from those of isolated defects. The discussed phenomena include: \n\n\n\n\nCharged defects and charge compensation mechanisms\n\n\n\nDefects concentration prediction\n\n\n\nDefects agglomeration and segregation effects and phase transitions\n\n\n\nDefects kinetics versus thermodynamics\n\n\n\n\nBased on these examples I shall address successes and challenges of the reliable predictions by atomistic modelling.  \n\n\n\nSpatially resolved trap states and random telegraph noise in semiconductors – Peter Grutter\, McGill University\, CanadaSemiconductor interfaces often have isolated trap states which modify electronic properties. Here\, we study the electric susceptibility of the Si/SiO2 interface with nm spatial resolution using frequency-modulated atomic force microscopy. We show that surface charge organization timescales\, which range from 1−150 ns\, increase significantly around interfacial states [1]. We conclude that dielectric loss under time-varying gate biases at MHz and sub-MHz frequencies in metal-insulator-semiconductor capacitor device architectures is highly spatially heterogeneous over nm length scales [1]. \n\n\n\nIn frequency-modulated atomic force microscopy the measured frequency shift is quadratic in applied bias for metallic samples and probes. However\, for semiconducting samples\, band bending effects must be considered\, resulting in non-parabolic bias curves. We have developed a framework to quantitatively describe a metal-insulator semiconductor (MIS) device formed out of a metallic AFM tip\, vacuum gap\, and semiconducting sample. We show how this framework allows us to measure dopant concentration\, bandgap and band bending timescales of different types of defects on semiconductors with nm scale resolution on Si\, 2D MoSe2 and pentacene monolayers [2]. \n\n\n\nWe also measure temporal two-state fluctuations of individual defects at the Si/SiO2 interface with nanometer spatial resolution using frequency-modulated atomic force microscopy with single electron sensitivity. We demonstrate that two-state fluctuations are localized at interfacial traps\, with bias-dependent rates and amplitudes. When measured as an ensemble\, the observed defects have a 1/f power spectral trend at low frequencies [3]. \n\n\n\nLow-frequency noise due to two level fluctuations inhibits the reliability and performance of nanoscale semiconductor devices\, and challenges the scaling of emerging spin based quantum sensors and computers. The presented method and insights provide a more detailed understanding of the origins of 1/f noise in silicon-based classical and quantum devices\, and could be used to develop processing techniques to reduce two-state fluctuations associated with defects. \n\n\n\nUnderstanding and engineering defects in silicon oxide for non-volatile memories – Tony Kenyon\, University College London\, UKSilicon oxide\, for many years regarded as a stable dielectric and widely deployed in CMOS electronics\, can\, by careful defect engineering\, be transformed into an excellent material for resistance switching. In this talk I will discuss its application in resistive RAM and memristive devices\, highlighting how important it is to combine atomistic modelling with experimental work to understand and engineer the contribution of bulk and interface defects. \n\n\n\nDoping effects in nanoperovskites for hydrogen production – Eugene Kotomin\, Max Planck Institutes\, GermanyHydrogen production directly from water is the efficient source for green\, environmentally friendly energy. Sunlight-driven water splitting is one of the most promising pollution-free strategies for production of hydrogen. Photocatalytic water splitting consists of water decomposition into hydrogen and oxygen by a reaction with photo-generated charge carriers. However\, many challenges must be overcome before photocatalytic water splitting can be practically implemented at a large scale. We discuss the results of large scale first-principles calculations on structural and electronic properties of SrTiO3 (STO) perovskite photocatalyst (band gap 3.25 eV) and how to modify its electronic band structure by means of defects and impurities. DFT calculations were performed with CRYSTAL17 computer code within the linear combination of atomic orbitals (LCAO) approximation and using B1WC advanced hybrid exchange-correlation functional. We considered the bulk STO crystal and its (001) 2D slabs\, as well as faceted nanoparticles. A supercell was used to simulate point defects (neutral and charged oxygen vacancies\, N and Al substitutional atoms [1-4]). Introduction of these defects indeed makes STO photocatalyst more efficient for sunlight-driven water splitting. \n\n\n\nFacile Reconstruction of Extended Defects in Antimony Selenide Demonstrated by First-Principles Calculations and Electron Microscopy – Keith McKenna\, University of York\, UKMost crystalline materials\, whether naturally occurring or manufactured for technology\, are polycrystalline\, making grain boundaries one of the most ubiquitous types of structural defect. Grain boundaries in semiconductors and insulators often cause significant modification of electronic\, optical and transport properties\, therefore affecting the performance of polycrystalline materials for diverse technologies (e.g.\, in photochemistry\, photovoltaics\, energy storage and electronics). Computational modelling of grain boundaries can bring valuable insights into fundamental properties and aid in the discovery and optimisation of materials for applications. \n\n\n\nIn the first part of this talk\, I will provide a brief introduction to computational approaches for modelling grain boundaries\, providing examples from our previous work spanning a range of materials. Through these examples the power of combining first-principles calculations and electron microscopy for understanding grain boundaries will be highlighted [1]. \n\n\n\nIn the second part of the talk\, I will present our investigations into the structure and properties of extended defects in antimony selenide (Sb2Se3) and related semiconductors that are promising for application as solar absorbers in thin-film photovoltaic and photoelectrochemical cells [2\,3]. Different from the conventional picture that emerges from studies of many other compound semiconductors\, we show that dangling bonds introduced at such extended defects such as surfaces and grain boundaries readily reconstruct to eliminate deleterious deep gap states associated with enhanced electron-hole recombination [4\,5]. Our calculations predict the reconstruction of extended defects leads to significant long-range strain fields which have subsequently been observed using scanning transmission electron microscopy [6]. Preliminary results for structurally-similar chalcohalide materials indicate this behaviour may be common to a wider range of promising semiconductors conferring some degree of intrinsic grain boundary tolerance. \n\n\n\nReferences[1] J. Quirk et al\, Appl. Phys. Rev. 11\, 011308 (2024).[2] Y. Zhao et al\, Adv. Energy Mater. 12\, 2103015 (2022).[3] Z. Duan et al\, Adv. Energy Mater. 34\, 2202969 (2022).[4] R.E. Williams et al\, ACS Appl. Mater. & Inter. 12\, 21730 (2020).[5] K.P. McKenna\, Adv. Electron. Mater. 7\, 2000908 (2021).[6] R.A. Lomas-Zapata et al\, Phys. Rev. X Energy 3\, 013006 (2024). \n\n\n\nTowards atomic precision in superconducting qubits: controlling interfacial defects and disorder in Ta films – Peter Sushko\, Pacific Northwest National Laboratory\, USAIn recent years\, there has been significant progress in the development of platforms for quantum computing. A breakthrough in quantum computing hardware has been the discovery of superconducting quantum circuits\, which offer scalability and low error rates. However\, the practical implementation of superconducting qubits in a quantum processor is hindered by their limited coherence lifetime. \n\n\n\nCoherence times of transmon devices can be affected by oxidation of the components made of superconducting metals\, such as Nb and Ta. Spontaneous oxidation results in the formation of suboxide phases and surface amorphization that contribute to dielectric losses that are primarily attributed to two-level systems within such native oxide layers. Mitigating undesirable effects of surface oxidation requires understanding the mechanisms of interfacial interactions at the atomic scale. \n\n\n\nWe will review recent experimental studies that provide new insights into the atomic structure and composition of the native oxide layer and focus on ab initio simulations of the mechanisms of Ta and Nb interaction with oxygen. In particular\, we consider factors controlling the early stages of Ta film growth\, and energetics and pathways of the Ta film oxidation\, including propagation of the oxidation front into the Ta subsurface and corresponding electronic structure changes\, and explore strategies for suppressing Ta oxidation using reactive metal coatings. We will also consider the mechanism of defect accumulation at the metal/metal oxide interfaces and discuss models of candidate two-level systems. \n\n\n\nC. Zhou\, J. Mun\, J. Yao\, A. K. Anbalagan\, M. D. Hossain\, R. A. McLellan\, R. Li\, K. Kisslinger\, X. Tong\, G. Li\, A. R. Head\, C. Weiland\, A. L. Walter\, Q. Li\, Y. Zhu\, P. V. Sushko\, M. Liu\, Ultrathin magnesium-based coating as an efficient oxygen barrier for superconducting circuit materials\, Advanced Materials 36\, 2310280 (2024). DOI: 10.1002/adma.202310280 \n\n\n\nJ. Mun\, P. V. Sushko\, E. Brass\, C. Zhou\, K. Kisslinger\, X. Qu\, M. Liu\, Y. Zhu\, Probing oxidation-driven amorphized surfaces in a Ta(110) film for superconducting qubit\, ACS Nano 18\, 1126-1136 (2024). DOI: 10.1021/acsnano.3c10740 \n\n\n\nInterfacial re-hybridisation: blessing or damnation? – Gilberto Teobaldi\, STFC – UKRIInterfacial electronic re-hybridisation (ER)\, and the ensuing emergence of properties different from the isolated interface-constituents\, has long attracted scientific and technological interest. Understanding ER holds the key to control interfacial properties\, and promote rational advances in those technologies whose functioning (or failure) rests on contacting different materials. Control of ER may also enable the definition of new solutions by interfacing expectedly unappealing\, yet readily available\, materials. The residual challenges in atomic and time resolved experimental characterisation of interfaces make Density Functional Theory (DFT) a valuable source of atomistic insights\, albeit with intrinsic accuracy-viability compromises. DFT can also be used to inexpensively explore materials and strategies to tailor interfacial ER and emergent properties for a given application. Along these lines\, here I will present an overview of recent results\, insights and\, where available experimental validation\, on the potential of interfacial ER for applications as diverse as enhancement of magnetism in transition-metals\, stabilisation of alkali-metal anodes for high energy-density batteries\, and control of redox kinetics at photo/electro-chemical interfaces. \n\n\n\n\n\n\n\nWe expect an audience of scientific peers in computational materials research\, from PhD students to Senior Professors. \n\n\n\nPlease direct any queries you have to Karen Stoneham (tyc-administrator@ucl.ac.uk).
URL:https://thomasyoungcentre.org/event/advances-in-modelling-defects-and-interfaces-workshop/
LOCATION:Institute of Physics\, 37 Caledonian Road\, London\, N1 9BU\, United Kingdom
CATEGORIES:Main event
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