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DTSTART;TZID=Europe/London:20240306T113000
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DTSTAMP:20260527T002657
CREATED:20231214T173050Z
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SUMMARY:TYC  Early Career Researchers' Forum- Your career in molecular modelling - options for the future
DESCRIPTION:Venue: UCL Physics E7 \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC  Early Career Researchers' Forum- Your career in molecular modelling – options for the future Share on X\n\n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations.
URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum-your-career-in-molecular-modelling-options-for-the-future/
CATEGORIES:Main event
ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk
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DTSTART;TZID=Europe/London:20240307T140000
DTEND;TZID=Europe/London:20240307T160000
DTSTAMP:20260527T002657
CREATED:20240131T132501Z
LAST-MODIFIED:20240222T154443Z
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SUMMARY:TYC Soiree: Bilge Yildiz (MIT) & Kenneth Harris (UCL)
DESCRIPTION:Venue: XLG1 Christopher Ingold Building\, Gordon Street \n\n\n\nIn this soiree Prof Bilge Yildiz from MIT will explain how protonic electrochemical synapses can be used for energy-efficient brain-inspired computing and Prof Kenneth Harris will explain how he is using neuropixel probes to study how brain operates and challenges for neuromorphic electronics. \n\n\n\n\n\n\n\n\n\n\nTYC Soiree: Bilge Yildiz (MIT) & Kenneth Harris (UCL) Share on X\n\n\n\n\nProtonic Electrochemical Synapses for Energy-Efficient Brain-Inspired Computing – Bilge Yildiz\, Massachusetts Institute of Technology \n\n\n\nIn this talk\, I will share our work on the ionic electrochemical synapses\, whose electronic conductivity we control deterministically by electrochemical insertion/extraction of dopant ions into/out of the channel layer. This work is motivated by the need to enable significant reductions in the energy consumption of computing\, and is inspired by the ionic processes in the brain. Proton as the working ion in our research presents with very low energy consumption\, on par with biological synapses in the brain. Our modeling results indicate the desirable material properties\, such as ion conductivity and interface charge transfer kinetics\, that we must achieve for fast (ns)\, low energy (< fJ) and low voltage (<1V) performance of these devices. Importantly\, the conductance change in these electrochemical devices depends non-linearly on the gate voltage\, due to field-enhanced ion migration in the electrolyte\, and charge transfer kinetics at the electrolyte-channel interface. We are leveraging these intrinsic nonlinearities to emulate bio-realistic learning rules deduced from neuroscience studies\, such as spike timing dependence of plasticity and Hebbian learning rules. Our findings indicate that protonic electrochemical synapses can serve as energy-efficient and reliable building blocks for brain-inspired computing hardware. \n\n\n\nProbing and emulating neuron activity with electronic devices – Kenneth Harris\, UCL
URL:https://thomasyoungcentre.org/event/tyc-soiree-bilge-yildiz-mit-tbc/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240313T160000
DTEND;TZID=Europe/London:20240313T170000
DTSTAMP:20260527T002657
CREATED:20240205T102440Z
LAST-MODIFIED:20240220T140448Z
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SUMMARY:TYC Seminar: Understanding extended defects in energy materials through first-principles calculations and electron microscopy – Keith McKenna\, York 
DESCRIPTION:B03 Ricardo LT in Drayton House \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Modelling grain boundaries and interfaces – Keith McKenna\, York  Share on X\n\n\n\n\nSemiconducting materials find diverse applications in areas such as microelectronics\, lighting and renewable energy. For energy applications such as photoelectrochemical cells\, photovoltaics and themoelectrics significant effort is now focused on the discovery and optimisation of semiconductors to improve performance and materials sustainability. In practice such materials are often polycrystalline with extended defects such as grain boundaries and dislocations playing a decisive role in their properties. For example\, grain boundaries in solar absorbers often cause enhanced non-radiative electron-hole recombination reducing the performance of photovoltaic devices. While the role of extended defects on mechanical properties is relatively well understood their impact on electronic and optical properties is far less clear and challenging to probe experimentally. \n\n\n\nIn this talk\, I will present some of our recent work on modelling the structure and properties of extended defects using first principles methods. These investigations are often performed alongside complementary electron microscopy studies\, which as we highlight in a recent review paper is an extremely powerful combination [1]. Examples will include titanium dioxide [2-5]\, formamidinium lead iodide [6\,7]\, antimony selenide [8-10]\, bournonite and enargite [11]. \n\n\n\nReferences \n\n\n\n[1] J. Quirk et al\, Appl. Phys. Rev. 11\, 011308 (2024)[2] J. Quirk et al\, Adv. Theory Simul. 2\, 1900157 (2019)[3] J. Quirk et al\, Nano Lett. 21\, 9217 (2021)[4] G. Schusteritsch et al\, Nano Lett. 21\, 2745 (2021)[5] J. Debgupta et al\, J. Phys. Chem. C 127\, 660 (2023)[6] K. P. McKenna\, ACS Energy Letters 3\, 2663 (2018)[7] M. U. Rothmann et al\, Adv. Mater. Interfaces 2300249 (2023)[8] R. E. Williams et al\, ACS Appl. Mater. & Inter. 12\, 21730 (2020)[9] K. P. McKenna\, Adv. Electron. Mater. 7\, 2000908 (2021)[10] R. A. Lomas-Zapata et al\, Phys. Rev. X Energy (in press)[11] O. M. Rigby et al\, J. Appl. Phys. 132\, 185001 (2022)
URL:https://thomasyoungcentre.org/event/tyc-seminar-understanding-extended-defects-in-energy-materials-through-first-principles-calculations-and-electron-microscopy-keith-mckenna-york/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240321T133000
DTEND;TZID=Europe/London:20240321T150000
DTSTAMP:20260527T002657
CREATED:20240208T170401Z
LAST-MODIFIED:20240311T135218Z
UID:4813-1711027800-1711033200@thomasyoungcentre.org
SUMMARY:TYC Seminar: Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines - Steven Lopez\, Northeastern University 
DESCRIPTION:Venue: Theoretical\, Computational and Data-driven Chemistry (TCDC) B10\, Molecular Sciences & Research Hub (MSRH) \n\n\n\nhttps://www.imperial.ac.uk/visit/campuses/white-city/ \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines – Steven Lopez  Share on X\n\n\n\n\nSteven Lopez\, Department of Chemistry & Chemical Biology\, Northeastern University – Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines \n\n\n\nPhotochemical reactions are increasingly important for constructing value-added\, strained organic architectures. Direct excitation and photoredox reactions typically require mild conditions to access therapeutic gases (e.g.\, carbon monoxide) and new synthetic methodologies. A priori design of photochemical reactions is challenging because degenerate excited states often result in competing reaction mechanisms to undesired products. Further\, a lack of experimental techniques that provide atomistic structural information on ultrafast timescales (10–15 – 10–12 s) has limited general rules about these reactions.  Computations\, however\, provide a path forward. I will discuss how my group has leveraged multiconfigurational complete active space self consistent field (CASSCF) calculations\, non-adiabatic molecular dynamics\, and machine learning (ML) techniques to understand reaction mechanisms and enumerate new reaction pathways. I will introduce our new open-access machine learning tool\, Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD)\, which enables 100\,000-fold longer simulations than current NAMD simulations with multiconfigurational quantum chemical methods. I will describe how PyRAI2MD has enabled the first ML-NAMD simulations with QM/QM (CAS/HF) training data. The presentation will explain the origins of the reactivities and selectivities of photochemical pericyclic reactions and CO-evolving reactions in aqueous environments. \n\n\n\nHanbo Yang (PhD student of J. Frost)\, Imperial College London – Nonadiabatic dynamics in the Y6:Rubrene upconverting systemAuthors: Hanbo Yang\, Pranay Venkatesh\, Alex Gillett\, Jenny Nelson\, Jarvist Moore Frost.Abstract: One route to increase the power conversion efficiency of photovoltaic cells (solar power) is to manipulate the black-body spectrum of the sunlight before it enters the cell. Upconversion involves taking multiple lower energy photons and converting them into single higher energy photons. This can then be used with a large bandgap solar cell (such as a homopolymer organic solar cell\, or highly stable and earth abundant oxide and chalcogenide semiconductors) to make a device that increases the overall power conversion efficiency.  \n\n\n\nIn December 2021\, Izawa and Hiramoto [1] proposed a solid-state bilayer architecture with solution deposited a non fullerene acceptor molecule from organic solar cells and evaporated rubrene. This has the highest upconversion efficiency of any solid-state upconverter architecture\, but the working mechanism & explanation for this improvement has not been directly proved.  \n\n\n\nIn this work we have been combining computational photochemistry and nonadiabatic dynamic modelling methods\, along with spectroscopy\, to understand the physical-chemistry of the studied bilayer device.  \n\n\n\nSHORT Programme – 21th March 2024  \n\n\n\n\n13:30 – 13:45        Early Career Talk (15 min incl. questions) – Hanbo Yang\, Imperial College London – Nonadiabatic dynamics in the Y6:Rubrene upconverting system\n\n\n\n13:45 – 14:30        Main speaker talk (45 min incl. questions) – Steven Lopez\, Northeastern University (US) – Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines\n\n\n\n14:30 – 15:00        Coffee and networking
URL:https://thomasyoungcentre.org/event/tyc-seminar-machine-learning-accelerated-photodynamics-simulations-in-complex-environments-towards-new-materials-and-medicines-steven-lopez-northeastern-university/
CATEGORIES:Main event
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