BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//THOMAS YOUNG CENTRE - ECPv6.15.17//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:THOMAS YOUNG CENTRE
X-ORIGINAL-URL:https://thomasyoungcentre.org
X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:Europe/London
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20230326T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20231029T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20240331T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20241027T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20250330T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20251026T010000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20240702T150000
DTEND;TZID=Europe/London:20240702T180000
DTSTAMP:20260411T032812
CREATED:20240131T154158Z
LAST-MODIFIED:20240613T095247Z
UID:4734-1719932400-1719943200@thomasyoungcentre.org
SUMMARY:TYC Symposium: Georg Kresse - Vienna\, Volker Blum - Duke & Chris Skylaris - Soton
DESCRIPTION:XLG1 LT\, Christopher Ingold Building\, followed by a drinks reception in the Nyholm Room \n\n\n\n\n\n\n\n\n\n\nTYC Symposium: Georg Kresse – Vienna\, Volker Blum – Duke & Chris Skylaris – Soton Share on X\n\n\n\n\nMachine learning and beyond DTF methods: quantative materials modelling at your fingertips (title to be confirmed) – Georg Kresse\, University of Vienna \n\n\n\nEnergy Levels\, Their Spin Character\, Symmetry\, Defects and Dopants: Organic-Inorganic Semiconductors from Large-Scale Hybrid DFT – Volker Blum\, Duke UniversityHybrid organic-inorganic metal halide perovskites (HOI-MHPs) have captured the attention of a large audience since several three-dimensional perovskites emerged as leading candidates for next-generation photovoltaics. The ability to tailor hybrid organic-inorganic perovskites of different dimensionalities (especially layered\, i.e.\, two-dimensional) by rationally selecting organic and inorganic functionalities renders them interesting for practically any semiconductor functionality\, including coherent phenomena\, spin transport and spin-optoelectronic phenomena. We show how layered HOI-MHPs can be understood as effective quantum wells\, with relative band alignments captured accurately by spin-orbit-coupled hybrid density functional theory for large systems\, here applied to systems up to 3\,383 atoms in size. Deliberate introduction of inversion symmetry breaking by chiral molecules leads to large relativistic spin splittings that can be rationalized and tuned using a simple structural descriptor in the inorganic layer. Based on this understanding\, we show how tunable structural chirality transfer occurs in tailored layered HOI-MHPs as well as quantum dots. One key challenge for HOI-MHPs is dopability\, i.e.\, deliberate control over carrier type (n-type or p-type) and carrier concentrations by substitutions. In supercell calculations including over 1\,500 atoms\, we directly predict doping levels of Bi and Sn in the paradigmatic layered perovskite phenethylammonium lead iodide\, showing that these results in principle agree well with experimental observations. In particular\, we explain the observed slight p-type doping by Sn substitution of Pb via a preference of Pb vacancies to occur in close proximity to substitutional Sn. A detailed analysis of experimental data shows that Bi-doping\, which should lead to n-type doping\, appears to be compensated by a defect population with lower-lying acceptor levels\, which must be identified and mitigated in order to achieve successful doping. \n\n\n\nLarge-scale quantum atomistic and multiscale simulations of batteries – Chris-Kriton Skylaris\, University of SouthamptonWe are developing new software tools with unique capabilities for large-scale atomistic electrochemical simulations under operational conditions. The aim is to not only capture all the essential chemistry and physics of devices such as batteries\, but also to provide the parameters needed for bridging atomistic with larger scale simulations. Our developments are within the ONETEP program [1]\, which is based on a linear-scaling reformulation of density functional theory (DFT) that allows atomistic simulations of several orders of magnitude more atoms than conventional DFT approaches\, so that we can study more complex models. In this talk\, I will outline our developments so far\, which include methods for metallic systems\, solvent and electrolyte models [2]\, and a grand-canonical approach which allows simulations at fixed voltage with respect to a computational reference electrode [3-4]. Also\, I will describe our ongoing development of new DFTB approaches within the linear-scaling framework of ONETEP which will enable simulations at longer timescales to allow study of problems such as the chemistry taking place during SEI formation. Finally\, I will summarise recent applications of these tools to the process of lithium metal deposition on anodes and its competition with Li dendrite formation [5]\, one of the major mechanisms of battery degradation. \n\n\n\nReferences \n\n\n\n[1] The ONETEP linear-scaling density functional theory program. J. C. A. Prentice\, J. Aarons\, J. C. Womack\, A. E. A. Allen\, L. Andrinopoulos\, L. Anton\, R. A. Bell\, A. Bhandari\, G. A. Bramley\, R. J. Charlton\, R. J. Clements\, D. J. Cole\, G. Constantinescu\, F. Corsetti\, S. M.-M. Dubois\, K. K. B. Duff\, J. M. Escartín\, A. Greco\, Q. Hill\, L. P. Lee\, E. Linscott\, D. D. O’Regan\, M. J. S. Phipps\, L. E. Ratcliff\, Á. R. Serrano\, E. W. Tait\, G. Teobaldi\, V. Vitale\, N. Yeung\, T. J. Zuehlsdorff\, J. Dziedzic\, P. D. Haynes\, N. D. M. Hine\, A. A. Mostofi\, M. C. Payne\, and C.-K. Skylaris. J. Chem. Phys. 152 (2020) 174111.[2] Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory. J. Dziedzic\, A. Bhandari\, L. Anton\, C. Peng\, J. C. Womack\, M. Famili\, D. Kramer\, and C.-K. Skylaris. J. Phys. Chem. C. 124 (2020) 7860-7872.[3] Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. A. Bhandari\, L. Anton\, J. Dziedzic\, C. Peng\, D. Kramer\, and C.-K. Skylaris. J. Chem. Phys. 153 (2020) 124101.[4] Electrochemistry from first-principles in the grand canonical ensemble. A. Bhandari\, C. Peng\, J. Dziedzic\, L. Anton\, J. R. Owen\, D. Kramer\, and C.-K. Skylaris. J. Chem. Phys 155 (2021) 024114.[5] Mechanism of Li nucleation at graphite anodes and mitigation strategies. C. Peng\, A. Bhandari\, J. Dziedzic\, J. R. Owen\, C.-K. Skylaris\, and D. Kramer.  J. Mater. Chem. A\, 2021\,9\, 16798; Li nucleation on the graphite anode under potential control in Li-ion batteries. A. Bhandari\, C. Peng\, J. Dziedzic\, J.R. Owen\, D. Kramer\, C.-K. Skylaris\, J. Mater. Chem. A\, 2022\,10\, 11426.
URL:https://thomasyoungcentre.org/event/tyc-soiree-georg-kresse-university-of-vienna/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20240718T160000
DTEND;TZID=Europe/London:20240718T173000
DTSTAMP:20260411T032812
CREATED:20240417T112532Z
LAST-MODIFIED:20240712T103543Z
UID:5132-1721318400-1721323800@thomasyoungcentre.org
SUMMARY:TYC Seminar: David Casanova\, Donostia IPC\, and Alston Misquitta\, QMUL
DESCRIPTION:Ramsay Lecture Theatre\, Christopher Ingold Building\, refreshments in the Nyholm Room \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: David Casanova\, Donostia IPC\, and Alston Misquitta\, QMUL Share on X\n\n\n\n\nMolecular electronic structure: from electron correlation to photophysics\, magnetism and more – David CasanovaIn this talk\, I will present the research activities undertaken by our group focused on the study of the electronic structure of molecular systems. Over the recent years\, our efforts have been focused on diverse and complementary facets\, spanning the development\, implementation\, and application of quantum chemistry methodologies. These approaches have been instrumental in dissecting an extensive array of molecular systems\, probing their inherent properties\, and unraveling their responses to stimuli such as electromagnetic radiation\, external magnetic fields\, and mechanical perturbations. The talk will provide a comprehensive overview of our progress in several key areas\, including the development of quantum chemistry methodologies tailored for both ground and excited states\, the introduction of efficient quantum algorithms for quantum chemistry\, the characterization of strongly correlated molecules\, the study of intricate molecular photophysical processes\, the computational study of magnetic properties of high spin molecules\, and the simulation of excited state dynamics and energy transport in molecular materials. Finally\, I will also show some examples of collaborative works with experimental investigations.  \n\n\n\nClassifying the unobservable: Making sense of distributed multipoles from atoms-in-a-molecule methods – Alston J. MisquittaAtoms-in-a-molecule (AIMs) are a useful construct as they lead to concepts we can interpret and also use for building models. For example\, AIMs lead to distributed multipoles which are the foundation of a number of force-fields both in the traditional sense\, and also\, recently\, in the machine-learning sense\, using for example\, equivariant graph neural networks. But we have a problem: AIMs are not unique\, and are not directly observable. This ambiguity has given rise to a zoo of AIM methods\, and consequently we have access to a wide range of distributed multipolar models which all lead to results that agree in a certain limit. \n\n\n\nThis is a disturbing state of affairs\, but in this talk I will demonstrate that we have a means of quantitatively ranking the results from AIM methods by imposing a “simplicity” requirement that is quantified (mainly) through the Kullback-Leibler (KL) divergence.  \n\n\n\nThe KL divergence allows us to capture the qualitative sense of simplicity to allow us to distinguish between multipolar models from MBIS\, BS-ISA\, and the very recently developed Linear-ISA (L-ISA) methods. This allows us to not only make well-defined statements about distributed multipolar models\, but also allows us to shed new light on our understanding of the properties of important complexes. 
URL:https://thomasyoungcentre.org/event/tyc-seminar-david-casanova-donostia-ipc-and-alston-misquitta-qmul/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20240724T013000
DTEND;TZID=Europe/London:20240726T123000
DTSTAMP:20260411T032812
CREATED:20231219T172131Z
LAST-MODIFIED:20240816T114227Z
UID:4588-1721784600-1721997000@thomasyoungcentre.org
SUMMARY:TYC 7th Energy Materials workshop: from data to discovery of new energy materials
DESCRIPTION:Venue: Molecular Sciences Research Hub (MSRH) in lecture theatre B10\, Imperial College London\, White City Campus:https://maps.app.goo.gl/5nQGfKXMzuA5vLtH8 (other maps can be found at the bottom of this page) \n\n\n\nMaterials are pivotal to solving the grand challenges that face humanity in the 2020s and beyond\, for example the transition to renewable energy and a more sustainable economy. Often a new material with radically new or improved properties will unlock a new application or make an existing application suddenly economically or technologically viable. \n\n\n\n\n\n\n\n\n\n\nTYC 7th Energy Materials workshop: from data to discovery of new energy materials Share on X\n\n\n\n\nA major challenge\, however\, is the enormous size of the chemical composition space of materials\, which quickly explodes with the number of elements for solid-state materials or the size of molecules for molecular materials. This makes it extremely hard to explore the chemical space of materials properly with experiment and theory alike\, meaning that only a small fraction of all potentially realizable materials have been studied. The recent dramatic advances in robotic synthesis and characterisation platforms address this issue from an experimental perspective\, while on the theory front machine learning and material informatics methods have been developed to accelerate screening. Both theoretical and experimental advances are now being integrated in terms of self-driving labs and automated discovery. \n\n\n\nIn this workshop we will bring together the theoretical and experimental community to discuss how we can accelerate material discovery for energy applications\, e.g. new semiconductors for solar cells or light emitting diodes or new materials that intercalate ions for batteries\, and importantly how we can do so by integrating robotic experiment and computational prediction and by making optimal use of the data generated. In contrast to other meetings which often discuss either theoretical or experimental advances in this field\, our focus on how theory and experiment can be integrated in an optimal way makes this meeting unique\, as well as our focus on materials that will be practically relevant for energy generation\, conversion and storage rather than materials in the abstract. \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTYC-7th-Energy-programmeDownload\n\n\n\nProgramme\n\n\n\nWednesday afternoon (July 24): Automation and acceleration  \n\n\n\n1:30pm: Registration open1:50pm: Welcome2.00pm: Matthew Rosseinsky (Liverpool): Discovery synthesis of inorganic functional materials in the digital age2.30pm: Volker Deringer (Oxford): Machine-learning-driven advances in modelling battery materials on the atomic scale3.00pm: Coffee break3.30pm: Becky Greenaway (Imperial): High-Throughput Approaches for the Discovery of Organic Materials4.00pm: Robert Palgrave (UCL): Challenges in high-throughput inorganic material prediction and autonomous synthesis4.30pm:  Shubham Vishnoi (Limerick): High-throughput Computational Screening of Sustainable\, Eco-friendly Crystal Piezoelectrics4.45pm: Anthony Onwuli (Imperial): Expanding materials embeddings for more expressive machine learning models5.00pm:  Discussion (led by Aron Walsh)5.30pm: Poster session \n\n\n\nThursday morning (July 25): From atoms to devices  \n\n\n\n9.30am: Pascal Friederich (KIT): Machine Learning for Simulation\, Understanding\, and Design of Molecules and Materials10.00am: Hanna Tuerk (EPFL): Unlocking the Potential of Lithium Thiophosphate: Searching Chemical Moieties that Determine Surface Reactivity10.15am: Simao Joao (Imperial): Computational nanoparticle screening for efficient plasmo-catalysis10.30am: Coffee break11.00am: Alexander Bagger (DTU): Data-driven symbiosis between computations & experiments for electrochemical reactions11:30am: Juliana Morbec (Keele): Designing organic/2D heterostructures for photovoltaic applications11.45am: Olivier Henrotte (Munich):  Energizing materials with sunlight12:15pm: Discussion (led by Martijn Zwijnenburg)12.45pm: Lunch  \n\n\n\nThursday afternoon: Data for large-scale facilities and benchmarks  \n\n\n\n2.00pm: Jeremy Frey (STFC): The Physical Sciences Data Infrastructure (PSDI)2.30pm: Tom Penfold (Newcastle): Deep Neural Networks for X-ray Spectroscopy: Hero or Zero?3.00pm: Jose Recatala Gomez (NTU): Accelerated solid-state synthesis of functional inorganic materials3.15pm: Coffee3.45pm: Alex Ganose (Imperial): Computational materials discovery in the age of automation4.15pm: Mahika Luthra (Aarhus): Screening of Oxide Catalysts using Machine Learning Foundation Models4.30pm: Jaqui Cole (Cambridge): Data platforms for materials scientists5.00pm: Discussion (led by Keith Butler) \n\n\n\nFriday morning (July 26): From force fields to generative models \n\n\n\n9.30am: Seungwu Han (Seoul): Application of pretrained machine learning force fields to energy materials10.00am: Venkat Kapil (UCL):  Towards full quantum first-principles simulations via machine learning10.15am: Federico Hernandez (Bristol): Quantum and machine learning photodynamics of solid-state materials for energy applications10.30am: Coffee11:00am: Tian Xie (Microsoft): MatterGen: a generative model for inorganic materials design11.30am: Kedar Hippalgaonkar (NTU): Property-directed generative design and experimental validation of inorganic crystals12.00pm: Discussion (led by Clotilde Cucinotta)12.30pm: End of Conference \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\n\n\n\n\n\n\n\n\n\n\n\n\nGenerously sponsored by the Ada Lovelace Centre\, APL Machine Learning\, CCP9\, CECAM JC Maxwell\, the Henry Royce Institute\, Psi-k\, Nature Synthesis\, Digital Discovery\, and STFC \n\n\n\n\n\n\n\nRegister for the workshop here: \n\n\n\n\n            Register            \n\n\n\n\nIf you are attempting to register from a Medical\, Educational or Governmental Institution whether working onsite\, or remotely from home\, a Firewall may prevent you from making the booking. You will therefore need to use another Internet connection.  You should also use either a Laptop or PC to make the booking\, and not i-Phone or tablet\, and either Firefox or Microsoft’s the Edge rather than Google Chrome. \n\n\n\n\nSubmit your abstract\n\n\n\n\nWe may be able to provide some financial assistance for delegates who experience financial strain by registering for this workshop.  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\nMap of White City and closest stations: \n\n\n\n\n\n\n\nLink to the White City Campus map:https://www.imperial.ac.uk/media/imperial-college/visit/public/WhiteCityCampus.pdf \n\n\n\nSuggested hotels: \n\n\n\nHoliday Inn London – West (20 minutes on the Central line\, including 15-minute walk)  \n\n\n\nTravelodge London Acton hotel (19 minutes on the Central Line\, including 15-minute walk)  \n\n\n\nNovotel London West (29 minutes by bus\, including 7-minute walk)  \n\n\n\n\n\n\n\n\n\n\n\nContact:Johannes Lischnerj.lischner@imperial.ac.uk \n\n\n\nOrganisers:Keith Butler – University College LondonClotilde Cucinotta – Imperial College LondonJohannes Lischner – Imperial College LondonAlin Marin Elena – Science & Technology Facilities Council (STFC)Alex Shluger – University College LondonKaren Stoneham – University College LondonAron Walsh – Imperial College LondonMartijn Zwijnenburg – University College London \n\n\n\n\n\n\n\n\n\n\n\nBy registering for this conference\, you agree to our code of conduct for the event. \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 7th Energy Materials Workshop are expected to always show respect and courtesy to others.  The TYC 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 7th Energy Workshop 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\nYour data \n\n\n\nThank you for your interest in attending this workshop. Any information collected from you will be used to help us to organise the event\, and to contact you with details relevant to the event only. 
URL:https://thomasyoungcentre.org/event/tyc-7th-energy-materials-workshop/
CATEGORIES:Main event
ORGANIZER;CN="Scott Woodley":MAILTO:scott.woodley@ucl.ac.uk
END:VEVENT
END:VCALENDAR