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X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
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DTSTART;TZID=Europe/London:20260409T150000
DTEND;TZID=Europe/London:20260409T170000
DTSTAMP:20260526T061306
CREATED:20260119T120155Z
LAST-MODIFIED:20260326T113259Z
UID:7580-1775746800-1775754000@thomasyoungcentre.org
SUMMARY:TYC soiree: Non-adiabatic dynamics
DESCRIPTION:TYC soiree: Non-adiabatic dynamics Share on X\n\n\n\n\n\n\n\n\nJoin online: https://ucl.zoom.us/j/93561129864?pwd=hbMXSaN39kTe8a6LtUguqPDPuiqmqp.1 \n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nTheory and simulation of ultrafast processes in molecules – Federica Agostini\, Sorbonne University\, Paris\n\n\n\nThe interaction of light and matter is responsible for a variety of photophysical and photochemical phenomena occurring in nature\, like photosynthesis\, in the human body\, like vision\, and in technological devices\, like photovoltaics. Theoretical modeling of these phenomena requires to be able to describe the complex interplay of electronic and nuclear motion beyond the Born-Oppenheimer approximation [1]\, ie including nonadiabatic effects\, over ultrafast time scales ranging from femtoseconds to picoseconds. \n\n\n\nThe exact factorization of the electron-nuclear wavefunction is a formalism introduced in 2010 by Gross and coworkers to analyze and to simulate nonadiabatic processes [2]. Its original electron-nuclear formulation has been used to derive various flavors of trajectory-based algorithms [3\,4] to simulate ultrafast relaxation processes initiated by photoexcitation\, like photoisomerizations or photodissociations. However\, extensions of the original formalism to treat electron-only systems (exact electron factorization) and photon-electron-nuclear systems (exact photon-electron-nuclear factorization) have been proposed to develop density functional theory or to study photodynamics in the strong light-matter coupling regime [5].  \n\n\n\nIn this talk\, I will present an introduction to the theory of nonadiabatic ultrafast dynamics with the exact factorization and I will give an overview of its recent applications. \n\n\n\n[1] F. Agostini\, B. F. E. Curchod\, WIREs Comput. Mol. Sci. (2019).[2] L.-M. Ibele\, E. Sangiogo Gil\, E. Villaseco Arribas\, F. Agostini\, Phys. Chem. Chem. Phys. (2024).[3] C. Pieroni\, E. Sangiogo Gil\, L.-M. Ibele\, M. Persico\, G. Granucci\, F. Agostini\,  J. Chem. Theory Comput. (2024).[4] L.-M. Ibele\, E. Sangiogo Gil\, P. Schürger\, B. Le Dé\, R. Noc\, F. Agostini\,  J. Chem. Theory Comput. (2026).[5] S. Giarrusso\, P. Schürger\, F. Agostini\, arXiv:2602.23914 [physics.chem-ph] (2026). \n\n\n\nImproving the accuracy of nonadiabatic surface-hopping simulations – Jonthathan Mannouch\, MPSD\, Hamburg\, Germany\n\n\n\nFewest-switches surface hopping (FSSH) is one of the most popular approaches for simulating photochemical experiments [1]\, even though it suffers from problems of inconsistency and overcoherence that often significantly degrade its accuracy. \n\n\n\nFor example\, FSSH is unable to correctly describe the dynamics under strong electromagnetic pulses [2\,3]\, such that a fully satisfactory approach for simulating the photoexcitation step of many experiments is currently lacking. Additionally\, using FSSH in systems containing a dense manifold of electronic states is also challenging[4\,5]\, because trivial crossings must be correctly accounted for. \n\n\n\nIn this talk\, I will discuss some of my recent work in alleviating these problems in surface-hopping based simulations. First\, I will demonstrate how the advantageous features of a newly developed surface-hopping algorithm (the mapping approach to surface hopping [6]) can be utilized to provide an improved description of the photoexcitation step for a series of molecular systems. Finally\, I will present an improved expression for the FSSH hopping probability\, which in tandem with state tracking provides a robust strategy for computing charge mobilities in molecular materials. \n\n\n\n[1] J. E. Subotnik et. al.\, Annu. Rev. Phys. Chem. 2016\, 67\, 387–417.[2] B. Mignolet\, B. F. E. Curchod\, J. Phys. Chem. A 2019\, 123\, 3582–3591.[3] T. Fiedlschuster\, et al.\, Phys. Rev. A\, 95\, 063424 (2017)[4] T. Qiu\, C. Climent\, J. E. Subotnik\, J. Chem. Theory Comput. 19\, 2744-2757 (2023)[5] A. Carof\, S. Giannini\, J. Blumberger\, Phys. Chem. Chem. Phys. 21\, 26368 (2019)[6] J. R. Mannouch\, J. O. Richardson\, J. Chem. Phys. 2023\, 158\, 104111.
URL:https://thomasyoungcentre.org/event/tyc-soiree-non-adiabatic-dynamics/
LOCATION:UCL Physics A1/3\, Physics Building\, Gower Street\, London\, WC1E 6BT\, United Kingdom
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20260417T170000
DTEND;TZID=Europe/London:20260417T210000
DTSTAMP:20260526T061306
CREATED:20260326T155920Z
LAST-MODIFIED:20260413T152328Z
UID:7805-1776445200-1776459600@thomasyoungcentre.org
SUMMARY:TYC  Early Career Researchers' 2026 Easter Bonanza
DESCRIPTION:TYC  Early Career Researchers' 2026 Easter Bonanza Share on X\n\n\n\n\n\n\n\n\nHappy Easter from the TYC ECR Committee! \n\n\n\nAs part of our mission\, we want to enhance socialising and networking outside of the academic environment with a series of events spread through the academic year. \n\n\n\nHence\, we are delighted to invite you to our Easter event\, which will take place the 17th of April from 5pm in the Nyholm Room\, Christopher Ingold Building\, followed by the Institute Bar\, level 4\, 20 Bedford Way\, WC1H 0AL. \n\n\n\nWe have prepared exciting activities for everyone to take a part of. Join us and meet your fellow peers! \n\n\n\nPlease send a confirmation email to Britanny (britanny.klassen_gonzalez@kcl.ac.uk)\, so that we can keep track of anyone wanting to attend\, for organisation purposes. \n\n\n\nAll the best from us\,The TYC ECR Committee
URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-2026-easter-bonanza/
LOCATION:Nyholm Room\, Christopher Ingold Building\, Gordon Street\, London
CATEGORIES:Main event
ORGANIZER;CN="Britanny Klassen Gonzalez":MAILTO:britanny.klassen_gonzalez@kcl.ac.uk
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DTSTART;TZID=Europe/London:20260430T140000
DTEND;TZID=Europe/London:20260430T170000
DTSTAMP:20260526T061306
CREATED:20260116T145316Z
LAST-MODIFIED:20260428T114405Z
UID:7546-1777557600-1777568400@thomasyoungcentre.org
SUMMARY:TYC Recently Appointed Academic Talks: Angela Casarella\, Imperial\, Francisco Martin-Martinez\, King’s\, Ricardo Grau-Crespo\, QMUL
DESCRIPTION:TYC Recently Appointed Academic Talks: Angela Casarella\, Imperial\, Francisco Martin-Martinez\, King’s\, Ricardo Grau-Crespo\, QMUL Share on X\n\n\n\n\nVenue: UCL Physics A1/3 (top floor)\, followed by networking in E7 (ground floor) \n\n\n\nZoom login: tyc-administrator@ucl.ac.uk is inviting you to a scheduled Zoom meeting.https://ucl.zoom.us/j/92446762150Meeting ID: 924 4676 2150 \n\n\n\nJoin instructionshttps://ucl.zoom.us/meetings/92446762150/invitations?signature=0yznmelEUK2woWpuZOo4KbZcrHCo4-Qri8TFZKPQwNo \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTo Thomas Young Centre runs a continuous programme of Recently Appointed talks to welcome new PIs to the TYC\, and to introduce them and their research to the community.  \n\n\n\nThis session introduces Angela Casarella from Imperial\, Francisco Martin-Martinez from King’s\, and Ricardo Grau-Crespo from QMUL\, to the TYC. \n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nTowards a Virtual Laboratory for Clay: from phenomenology to particle-scale modelling – Angela Casarella\, Imperial College London\n\n\n\nThe mechanical behaviour of clay is typically described using macroscopic constitutive models\, which are largely phenomenological and do not explicitly account for the underlying particle-scale mechanisms governing deformation and strength. Bridging this gap requires a mechanistic understanding of interactions between individual clay platelets\, where anisotropy\, electrochemical forces\, and pore fluid play a central role. \n\n\n\nIn this talk\, I present a multiscale framework combining coarse-grained molecular dynamics (CGMD) and finite element modelling (FEM). CGMD is used to simulate the collective behaviour of anisotropic clay platelets\, while FEM resolves electrochemical interactions and provides particle-to-particle constitutive laws that inform the simulations. \n\n\n\nThese modelling approaches are supported by synchrotron nano-holo-tomography\, enabling 3D imaging of clay particles in their natural saturated state and providing experimental validation of particle geometry\, arrangements and spacing. \n\n\n\nTogether\, these developments contribute to a virtual laboratory for clay\, enabling a transition from phenomenological descriptions to predictive\, physics-based modelling. \n\n\n\nModelling site-disordered solids beyond thermodynamics: DFT\, statistical mechanics and machine learning – Ricardo Grau-Crespo\, Queen Mary University of London\n\n\n\nThis talk will present a perspective on the modelling of site disorder in crystalline solids\, with emphasis on approaches that go beyond simple energetic descriptions.  \n\n\n\nI will first outline the main methodological landscape for treating site disorder\, from mean-field and cluster-expansion strategies to explicit configurational and ensemble-based approaches. I will then focus on symmetry-adapted ensemble models [1]\, which make it possible to combine statistical mechanics with atomistic calculations such as DFT in order to predict not only configurational thermodynamics\, but also properties that are often difficult to capture with conventional cluster expansions\, including cell parameters\, effective physical properties and average spectra (such as NMR [2\, 3]). Examples will be used to illustrate how ensemble models can provide a realistic description of disordered materials when local geometry\, long-range interactions\, or property averaging are essential.  \n\n\n\nFinally\, I will discuss recent work on generative AI for crystal structures through the CrystaLLM project [4]\, and a possible route to address one of its current limitations: the treatment of site disorder. I will introduce the idea of a crystal virtualiser that maps explicit ordered supercells back to virtual disordered representations with fractional occupancies\, enabling a posteriori correction of AI-generated crystal structures. \n\n\n\n[1] Site-Occupancy Disorder (SOD) repository: https://github.com/rgraucrespo/sod \n\n\n\n[2] R Grau-Crespo\, S Hamad\, SRG Balestra\, R Issa\, TD Sparks\, A Fernandes\, BL Griffiths\, R Moran\, D McKay\, SE Ashbrook. Capturing local compositional fluctuations in NMR modelling of solid solutions. Chemical Science 16 (2025) 19357-19369.  \n\n\n\n[3] RF Moran\, D McKay\, PC Tornstrom\, A Aziz\, A Fernandes\, R Grau-Crespo\, SE Ashbrook. Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn\,Ti)2O7. Journal of the American Chemical Society 141 (2019) 17838-17846.  \n\n\n\n[4] LM Antunes\, KT Butler\, R Grau-Crespo. Crystal structure generation with autoregressive large language modeling. Nature Communications 15 (2024) 10570.  \n\n\n\nComputational modelling of nature-inspired bio-based materials – Francisco Martin-Martinez\, King’s College London\n\n\n\nValorising extensively available biomass wastes\, developing biobased materials\, and mimicking nature in its ability to design materials for circularity as well as performance are some of the avenues to achieve a more sustainable development. In our lab\, we seek material building blocks in biomass waste and non-critical material sources\, and we investigate structure-property relationships\, assembly\, and degradation mechanisms of biomolecules and biomass materials. We use computational chemistry\, atomistic modelling\, and machine learning to develop molecules and materials with applications in precision agriculture\, self-healing infrastructure\, or energy storage.
URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks-angela-casarella-imperial-francisco-martin-martinez-kings-ricardo-grau-crespo-qmul-2/
LOCATION:UCL Physics A1/3\, Physics Building\, Gower Street\, London\, WC1E 6BT\, United Kingdom
CATEGORIES:Main event
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