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DTSTART;TZID=Europe/London:20230307T130000
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DTSTAMP:20260412T005328
CREATED:20230228T152644Z
LAST-MODIFIED:20230301T100820Z
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SUMMARY:TYC Early Career Forum: Catalytic properties of transition metal carbides
DESCRIPTION:Venue: Physics E3/7 \n\n\n\n\n\n\n\n Dr. Hector Prats Garcia\, University College London \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Forum: Career Focus Series Share on X\n\n\n\n\nTransition metal carbides (TMC) have been attracting an increasing amount of interest in the last few decades in the field of heterogeneous catalysis due to their extremely high melting points\, their high resistance to carbon deposition or sulphur poisoning\, their low economic cost\, and last but not least\, because they can exhibit catalytic activities similar to those of Pt-group metals for a wide range of reactions. Moreover\, TMC are excellent substrates to disperse metallic particles due to their strong covalent interactions between metal particles and the surface C atoms. In this talk\, I will discuss about the physical and catalytic properties of TMCs and present the results of a computational screening study on the catalytic activity of small particles on TMCs for efficient CH4 and CO2 conversion [1\,2]. \n\n\n\n[1] H. Prats and M. Stamatakis\, J. Mater. Chem. A (2022)\, 10\, 1522 \n\n\n\n[2] H. Prats and M. Stamatakis\, ChemRXiv (2022)\, available from 10.26434/chemrxiv-2023-f13jf
URL:https://thomasyoungcentre.org/event/tyc-early-career-forum-career-focus-series-3/
CATEGORIES:Main event
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BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230315T110000
DTEND;TZID=Europe/London:20230315T125000
DTSTAMP:20260412T005328
CREATED:20230222T165227Z
LAST-MODIFIED:20230302T095444Z
UID:3767-1678878000-1678884600@thomasyoungcentre.org
SUMMARY:TYC Early Career Forum: Career Focus Series
DESCRIPTION:Venue: UCL Physics Room E3/7 \n\n\n\n\n\n\n\nDr. Enrico Berardo from Ab Initio Software Ltd. \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Forum: Career Focus Series Share on X\n\n\n\n\nIn this conversation Enrico will be going through some of his research work from both his PhD at UCL and PostDoc at Imperial College and discuss how the skills gained during these experiences helped him transition into his role as a technical consultant at Ab Initio Software. He will give an overview about what are the current challenges in the always evolving world of tech and how as a consultant at Ab Initio he helps his customers to solve their complex challenges.
URL:https://thomasyoungcentre.org/event/tyc-early-career-forum-career-focus-series/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230322T110000
DTEND;TZID=Europe/London:20230322T125000
DTSTAMP:20260412T005328
CREATED:20230222T165545Z
LAST-MODIFIED:20230321T151923Z
UID:3771-1679482800-1679489400@thomasyoungcentre.org
SUMMARY:TYC Early Career Researchers' Forum: Career Focus Series
DESCRIPTION:Venue: UCL Chemistry Christopher Ingold Building\, Nyholm Room\, and ONLINEhttps://ucl.zoom.us/j/96843985604?pwd=NHNRSDc4YWRnYktEblVZeTVyVDMvQT09Meeting ID: 968 4398 5604 Passcode: TYCECR \n\n\n\n\n\n\n\nDr. Giulia Pacchioni from Nature Review Materials  \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Forum: Career Focus Series Share on X
URL:https://thomasyoungcentre.org/event/tyc-early-career-forum-career-focus-series-2/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230323T120000
DTEND;TZID=Europe/London:20230323T140000
DTSTAMP:20260412T005328
CREATED:20230307T120202Z
LAST-MODIFIED:20230321T144437Z
UID:3795-1679572800-1679580000@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Atomic-scale machine learning: what do models compute?
DESCRIPTION:Venue: B10\, Molecular Sciences Research Hub\, Imperial College London\, White City Campus \n\n\n\nDirections: https://www.imperial.ac.uk/chemistry/about/molecular-sciences-research-hub/ \n\n\n\n\n\n\n\n\n\n\nTYC Highlight Seminar: Atomic-scale machine learning: what do models compute? Share on X\n\n\n\n\n12:00 – 12:30 – Nan Wu\, PhD student\, Sophia Yaliraki Group\n\n\n\nAtomistic graph learning in allosteric processes \n\n\n\n12:30 – 13:30 – Michele Ceriotti\, EPFL\n\n\n\nAtomic-scale machine learning: what do models compute?Over the past decade\, machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials – in the form of data-driven potentials\, and more generally of surrogate models for all quantities that can be obtained by an electronic-structure calculation. \n\n\n\nApplying machine-learning techniques to simulations has some interesting conceptual implications: if a ML model is to be able to predict the outcome of a physics-based calculation\, it should have sufficient flexibility\, and the appropriate mathematical structure\, to reproduce the desired physical interactions and processes. \n\n\n\nIn this talk I am going to summarize an ongoing effort to better understand the structure of a broad class of ML frameworks that are routinely used in atomistic simulations\, revealing their strengths and limitations. I will discuss how to extract physical insights from a critical analysis of the model performance\, and how to improve the performance of models by incorporating physical-chemical priors. \n\n\n\nI will punctuate this discussion with examples of recent applications of atomistic ML to different classes of materials\, such as high-entropy alloys and ferroelectrics. \n\n\n\n13:00 – 14:00 – Coffee and networking
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-atomic-scale-machine-learning-what-do-models-compute-michele-ceriotti-epfl/
CATEGORIES:Main event
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