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DTSTART;TZID=Europe/London:20260304T153000
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DTSTAMP:20260409T135653
CREATED:20260206T154526Z
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SUMMARY:TYC & WHPCLondon Early Career Researcher Talks
DESCRIPTION:TYC & WHPCLondon Early Career Researcher Talks Share on X\n\n\n\n\nInternational Women’s Day on 8th March\, will be marked by WHPC London on 4th of March with two talks from female Early Career researchers\, which aligns with the Materials Modelling Course session ‘Electronic excitations\, GW\, Bethe-Salpeter equation\, GF‘ which will be given by Johannes Lischner from Imperial from 1-3pm in UCL Physics E7 ground floor.  \n\n\n\nWe will follow the talks with networking\, snacks and refreshments. \n\n\n\nThis event is open to all TYC\, not just female members.  \n\n\n\nSelin Kilic\, UCL \n\n\n\nTitle: Modelling excited states of MOFs with cluster models and navigating early careers in academia; a first year PhD student’s perspective. \n\n\n\nAbstract: The growing interest in metal-organic frameworks (MOFs) for photoactive applications has increased the need for accurate modelling of their excited states.  However\, the large unit cells of MOFs make high-level excited state calculations computationally challenging. One approach is the use of embedded cluster techniques\, such as the ONIOM (QM:QM′) scheme\, where chemically relevant regions can be treated at a higher level of theory than the extended environment. Selin’s PhD focuses on developing workflows to apply these methods to large-scale MOF databases. Alongside introducing her research\, she will reflect on her first six months as a PhD student and her experiences navigating academia as a female early career researcher. \n\n\n\nWenxuan Cai\, Imperial College London \n\n\n\nTitle: Learning about gas sensing from calculations of core-electron binding energies \n\n\n\nAbstract: Metal-oxide gas sensors are widely used. However\, their microscopic operating mechanisms remain incompletely understood. This is primarily because the observable quantities measured in experiments are difficult to explain straightforwardly. X-ray photoemission spectroscopy (XPS) is a key technique for probing surface chemistry\, but the interpretation of XPS spectra is challenging when multiple terminations\, defects\, and adsorbates give rise to overlapping spectral features. A predictive theoretical framework that can directly link atomistic structure to measured spectra is therefore essential. In this talk\, I present a first-principles approach for modelling XPS spectra of metal oxides based on core-level calculations\, with based on the Z+1 approximation the ΔSCF method. After introducing the physical idea behind core-hole creation and relaxation\, I outline how these methods can be applied consistently across length scales\, starting from molecules\, bulk oxides\, and then extending to surface slab models. \n\n\n\nThe methodology is demonstrated in detail for rutile SnO₂ (110) surfaces\, which serve as a typical system for gas sensors. We consider the stoichiometric surface\, several reduced surfaces with distinct oxygen vacancy configurations (including the fully reduced surface)\, and the fully reduced surface decorated with OH and O₂ adsorbates. For each system\, O 1s core-electron binding energies are calculated for all oxygen sites and combined to generate simulated XPS spectra. The results explain the relationship between structure and spectroscopy. Bridging oxygen atoms on stoichiometric surfaces generate additional low-binding-energy features\, whilst hydroxyl and molecular oxygen adsorbates yield high-binding-energy components. Fully reduced surfaces exhibit highly symmetric O 1s peaks\, demonstrating high consistency with the initial material surface state in the experimental setup. Moreover\, the predicted spectral energies precisely reproduce measurements from reduced surfaces exposed to oxygen. \n\n\n\n \n\n\n\n \n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\n\n\n\n\nUpcoming WHPC events to mark International Women’s Day\n\n\n\nTYC & WHPC London Early Career Researcher Talks3:30pm-6pm GMT\, 4 March 2026\, 1.02\, Malet Place Engineering Building\, UCL \n\n\n\nWHPC Pittsburgh: Powered by AI: Best Practices for Staying Motivated and Working Smarter1-1:30pm PA (6pm UK time)\, 6 March 2026\, ONLINE \n\n\n\nGreat Plains WHPC Network: Panel Discussion: “A Day in the Life of HPC System Administrator”12pm CT (6pm UK time)\, 11 March 2026 \n\n\n\nCambridge and East Anglia WHPC: Queens’ Conversations – Impactful Women – International Women’s Day 20264pm-5:30pm GMT\, 10 March 2026
URL:https://thomasyoungcentre.org/event/whpc-early-career-researcher-talks/
LOCATION:1.02\, Malet Place Engineering Building\, 2 Malet Place\, London\, WC1E 7JE
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20260319T160000
DTEND;TZID=Europe/London:20260319T180000
DTSTAMP:20260409T135653
CREATED:20260219T114453Z
LAST-MODIFIED:20260313T125319Z
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SUMMARY:TYC Soft & Bio Matter soiree: Gianni De Fabriitis & Daniel Cole\, Newcastle
DESCRIPTION:TYC Soft & Bio Matter soiree: Gianni De Fabriitis & Daniel Cole\, Newcastle Share on X\n\n\n\n\n\n\n\n\nData-driven Interatomic potentials for computer-aided drug design – Daniel Cole\n\n\n\nDrawing on computational methods that are based around training to extensive condensed phase physical property and quantum mechanical datasets\, I will describe some of our efforts to design accurate and transferable inter- and intra-molecular potentials\, with a view to applications in condensed phase atomistic modelling and computer-aided drug design. \n\n\n\nI will explain how recent collaborations with the Open Force Field Initiative \n\n\n\n(https://openforcefield.org) enable the automated development of fast\, accurate force field models. I will describe the development of a graph neural network based charge model targeting accurate electrostatic properties of organic molecules\, and the use of Open Force Field infrastructure to rapidly train valence parameters on the GPU. Finally\, I will describe MACE-OFF\, a transferable force field for organic molecules created using state-of-the-art machine learning technology and first principles reference data. \n\n\n\nBio: Dr Daniel Cole is a UKRI Future Leaders Fellow and Reader in Computational Chemistry at Newcastle University. He has worked previously as a Marie Curie Research Fellow in the group of Prof William Jorgensen at Yale University\, and as a Research Associate in the group of Prof Mike Payne at the University of Cambridge. He is a principal investigator at the Open Force Field Initiative and sits on the management group of the CCPBioSim collaborative computational project. \n\n\n\nSpeak to a Protein: AI Co-Scientists for Interactive Drug Discovery – Gianni De Fabriitis\n\n\n\nIn this talk\, we introduce Speak to a Protein\, an interactive multimodal AI co-scientist for drug discovery. The system brings together scientific literature\, structural biology\, ligand knowledge\, molecular visualization\, and code execution into a single conversational interface. It can answer questions grounded in a live 3D molecular scene\, highlight and manipulate structural features\, retrieve and synthesize evidence across sources\, and generate analyses on demand\, explaining results through words\, graphics\, and interactive views. \n\n\n\nRather than treating AI as a passive search or summarization tool\, Speak to a Protein points to a new model of scientific interaction: one in which researchers collaborate with systems that help them think\, interrogate evidence\, and generate hypotheses in real time. We show how this capability can accelerate tasks such as identifying binding pockets\, comparing conformational states\, exploring structure-activity relationships\, and moving rapidly from question to insight. \n\n\n\nMore broadly\, this work suggests a future in which AI co-scientists lower the barrier to complex molecular reasoning\, make advanced analysis more widely accessible\, and help reshape how discovery science is done. \n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nFor anyone attending online: \n\n\n\nJoin Zoom Meetinghttps://ucl.zoom.us/j/99936321012?pwd=aB2BHuszvdAJ9f2vVmONjgNiMqF2ZR.1 \n\n\n\nMeeting ID: 999 3632 1012Passcode: 140132
URL:https://thomasyoungcentre.org/event/tyc-soft-bio-matter-soiree-gianni-de-fabriitis-daniel-cole-newcastle/
LOCATION:Harrie Massey Lecture Theatre\, UCL\, 25 Gordon Street\, London\, WC1H 0AY
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20260326T160000
DTEND;TZID=Europe/London:20260326T180000
DTSTAMP:20260409T135653
CREATED:20260112T121547Z
LAST-MODIFIED:20260305T154433Z
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SUMMARY:1st TYC Annual Lecture: Photon-Mediated Interactions and Quantum Material Control via QEDFT\, Prof. Angel Rubio
DESCRIPTION:1st TYC Annual Lecture: Photon-Mediated Interactions and Quantum Material Control via QEDFT\, Prof. Angel Rubio Share on X\n\n\n\n\n\n\n\n\n\nRegister\n\n\n\n\n\n\n\n\nJoin us for a special lecture in G20\, Royal School of Mines followed by a drinks reception in G01.  \n\n\n\nThis is also a hybrid event. For those who cannot attend in person you can join online via link.  \n\n\n\nDr Angel Rubio\, Max Planck Institute for the Structure and Dynamics of Matter & Initiative for Computational Catalysis (ICC) and Center for Computational Quantum Physics (CCQ) Flatiron Institute\n\n\n\nProf. Angel Rubio received his PhD in Physics with honors from the University of Valladolid in 1991 where he did fundamental work on the structural and optical properties of metallic clusters. Then moved to a postdoctoral position at UC Berkeley-Physics (92-95) where he predicted a new type of boron-nitride nanotubes (PRB1994) triggering their ensuing experimental synthesis. Between 1994 and 2001 as Professor at UVA he started the ab initio materials research open-source project octopus used now by over 1000 groups worldwide. Diverse Professorships at École Polytechnique Paris\, FU Berlin and Montpellier followed. In 2001 he moved as Chair of Condensed Matter Physics at UPV/EHU. There he engaged in highly successful work on modeling of excited-state properties of materials and nanostructures setting the foundations of modern theoretical spectroscopy (RMP2002). In August 2014 he accepted the position as Max Planck Director. There he has pioneered the development of quantum electrodynamical density functional theory (QEDFT)\, a novel theoretical framework for strong light-matter phenomena in chemistry and materials sciences (PNAS2015\, Nat.Rev.Chem.2018). His work has been recognized by several awards\, including the 2023 Spanish National Physics Prize “Blas Cabrera” 2018 Max Born medal and prize\, 2016 Medal of the Spanish Royal Physical Society and the 2014 Premio Rey Jaime I for basic research\, and more\, and elected member of different academies\, including the German Leopoldina Academy and Berlin-Brandenburgischen Akademie der Wissenschaften\, the European Academy of Sciences\, the Academia Europaea\, and a foreign associate member of the National Academy of Sciences (USA). \n\n\n\nTitle: Photon-Mediated Interactions and Quantum Material Control via QEDFT \n\n\n\nAbstract: The quantum vacuum is not empty: confined electromagnetic modes in cavities can mediate interactions that reshape material ground states. Embedding Cavity materials engineering is an emerging field at the intersection of quantum optics and condensed matter physics\, where the quantum vacuum fluctuations of confined electromagnetic fields can be harnessed to control and design material properties at equilibrium. Embedding quantum materials inside optical or microwave cavities enhances light–matter coupling to the point where even the vacuum field can induce macroscopic changes—such as shifts in superconductivity\, magnetism\, Dirac gaps\, Fermi velocity\, or interlayer spacing—without any external driving or photon excitation. This “dark” regime fundamentally differs from traditional light-driven approaches and opens a new route for modifying the ground state of matter. \n\n\n\nDescribing these effects requires theoretical frameworks that go beyond standard electronic structure methods. Quantum Electrodynamical Density Functional Theory (QEDFT) incorporates quantized photon fields directly into ab initio simulations\, providing a first-principles platform to predict cavity-induced modifications of electronic\, magnetic\, and structural properties. Complementary Hartree–Fock and many-body approaches reveal how photon-mediated interactions\, including anisotropic mode effects\, can control correlations and optical responses in two-dimensional and van der Waals materials. \n\n\n\nIn this talk\, I will present the principles of QEDFT\, highlight recent experimental and theoretical breakthroughs in cavity-engineered quantum materials\, and discuss emerging opportunities where vacuum fluctuations\, rather than classical light\, become a new tool for controlling correlated quantum phases.
URL:https://thomasyoungcentre.org/event/tyc-seminar-photon-mediated-interactions-and-quantum-material-control-via-qedft-dr-angel-rubio/
LOCATION:Imperial College London\, Room G20 - Royal School of Mines\, London\, SW7 2AZ
CATEGORIES:Main event
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