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DTSTART;TZID=Europe/London:20230413T150000
DTEND;TZID=Europe/London:20230413T170000
DTSTAMP:20260410T165156
CREATED:20230131T150937Z
LAST-MODIFIED:20230316T101506Z
UID:3734-1681398000-1681405200@thomasyoungcentre.org
SUMMARY:TYC Symposium: The large system limit: How big can we go in our simulations...? 
DESCRIPTION:Home » Events » Page 9\n\n\n\n\nRiver Room\, King’s College London\, Strand\, London WC2R 2LS \n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTYC Symposium: The large system limit: How big can we go in our simulations…?  Share on X\n\n\n\n\nSimulating Thousands of Atoms using Linear Scaling BigDFT – Laura Ratcliff\, University of BristolLinear-scaling formalisms of density functional theory (DFT) are becoming increasingly popular due to their ability to overcome the size limitations of standard cubic scaling implementations of DFT\, thereby enabling simulations of tens of thousands of atoms. One approach\, which is implemented in the wavelet-based BigDFT code\, uses localised support functions\, whose locality can also be further exploited for defining fragment-based approaches. In this talk I will describe how linear-scaling BigDFT and the related fragment approaches are used simulate large systems\, giving examples of the corresponding new opportunities forboth performing and analysing first principles simulations of many thousand atom systems. \n\n\n\nLarge-scale and linear scaling DFT: why we need it\, and how we do it – David Bowler\, University College LondonWe will survey the underlying theory behind the large-scale and linear scaling DFT code\, CONQUEST[1]\, which shows exceptional parallel scaling (demonstrated up to 200\,000 cores) and can be applied to up to ten thousand atoms with diagonalisation\, and millions of atoms with linear scaling.  We will give details of the representation of \n\n\n\nthe density matrix and the approach to finding the ground state\, and discuss the implementation of molecular dynamics with linear scaling.  We will give an overview of the performance of the code\, and provide examples of recent developments. \n\n\n\nWe will also discuss the recent application of CONQUEST to complex ferroelectric systems with up to 5\,000 atoms[2\,3].  We studied the local polarisation textures[2] of PbTiO3 thin films on SrTiO3.  We observed the formation of polar vortices in a thick film (9 layers)\, while thinner films (3 layers) cannot support these\, instead showing a polar wave with chiral bubbles forming at the surface; we have extended these studies using linear scaling to investigate the interaction of domain walls with surface trenches[3].   \n\n\n\n[1] A. Nakata et al.\, J. Chem. Phys. 152\, 164112  (2020) \n\n\n\n[2] J. S. Baker and D. R. Bowler\, Adv. Theory Simul. 3\, 2000154 (2020)[3] J. S. Baker and D. R. Bowler\, Phys. Rev. Lett. 127\, 247601 (2021) \n\n\n\nAtomistic simulations of materials with billions of atomic orbitals – Aires Ferreira\, University of YorkComputational modelling has become an essential tool in condensed matter physics that has propelled the understanding and discovery of novel quantum phases of matter with far-reaching applications in many fields. In this talk\, I will review recent advances in large-scale simulation of condensed matter that leverage the power of approximation theory to dramatically increase the system sizes we can treat using modern many-body approaches. My focus will be on the electronic structure and quantum transport properties of weakly-correlated materials\, for which accurate Chebyshev approximants have been developed that enable us to tackle tight-binding models of realistic complexity (e.g. graphene and Weyl semimetals)\, containing up to billions of atomic orbitals. In the final part of the talk\, some of the emerging and most exciting applications of Chebyshev approximation theory\, including the simulation of interacting quantum spin models\, will be briefly discussed.
URL:https://thomasyoungcentre.org/event/tyc-symposium-the-large-system-limit-how-big-can-we-go-in-our-simulations/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230323T120000
DTEND;TZID=Europe/London:20230323T140000
DTSTAMP:20260410T165156
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230322T110000
DTEND;TZID=Europe/London:20230322T125000
DTSTAMP:20260410T165156
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:20230315T110000
DTEND;TZID=Europe/London:20230315T125000
DTSTAMP:20260410T165156
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:20230307T130000
DTEND;TZID=Europe/London:20230307T150000
DTSTAMP:20260410T165156
CREATED:20230228T152644Z
LAST-MODIFIED:20230301T100820Z
UID:3786-1678194000-1678201200@thomasyoungcentre.org
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
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230209T150000
DTEND;TZID=Europe/London:20230209T170000
DTSTAMP:20260410T165156
CREATED:20230112T113214Z
LAST-MODIFIED:20230209T153708Z
UID:3671-1675954800-1675962000@thomasyoungcentre.org
SUMMARY:TYC Biological and Soft Matter Interest Group Seminar
DESCRIPTION:This event has been moved to Birkbeck Malet Street 351 and is no longer in Wilkins Garden Room \n\n\nHome » Events » Page 9\n\n\n\n\n\n\n\n\n\nTYC Biological and Soft Matter Interest Group Seminar Share on X\n\n\n\n\nZoom link to attend \n\n\n\nDeep Learning of G-Quadruplexes – Shozeb Haider\, University College London \n\n\n\nG-quadruplexes (G4) are widely distributed higher-order structures in nucleic acids.  Their potential involvement in various biological processes\, have attracted enormous interest as drug targets. G4-forming sequences are highly polymorphic. The same sequence\, under different conditions can adopt multiple\, highly stable structural topologies. However\, the core dynamics is undifferentiated between different topologies. A CVAE-based deep neural network is applied study the dynamics of multiple G4 structures.  We explain the similarities and differences between their dynamics characterized by sequence\, topology and ligands. The CVAE-based deep learning method captures characteristics of the investigated G4 structures and compresses them into a low-dimensional latent space in a discrete manner.    \n\n\n\nDynamics of binding pockets in proteins – Arianna Fornili\, Queen Mary University of London \n\n\n\nThe role of dynamics in modulating the druggability of proteins has found increasing recognition in recent years. This talk will cover the latest research in the lab (https://afornililab.wordpress.com/) on protein dynamics and how it can affect the stability\, shape and composition of small-molecule binding pockets.
URL:https://thomasyoungcentre.org/event/tyc-biological-and-soft-matter-interest-group-seminar/
CATEGORIES:Main event
ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230130T150000
DTEND;TZID=Europe/London:20230130T170000
DTSTAMP:20260410T165156
CREATED:20221208T165032Z
LAST-MODIFIED:20230117T164334Z
UID:3546-1675090800-1675098000@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: Electron and Energy Transfer in Molecules and Materials - Troy Van Voorhis\, MIT
DESCRIPTION:TYC Highlight Seminar: Electron and Energy Transfer in Molecules and Materials – Troy Van Voorhis Share on X\n\n\n\n\nElectron and Energy Transfer in Molecules and Materials – Troy Van Voorhis – Massachusetts Institute of Technology \n\n\n\nElectronic reactions play a key role in understanding a host of physical processes – electron transfer reactions that power electrochemistry\, energy transfer reactions that drive photosynthesis and electron spin dynamics that govern magnetism\, just to name a few. In this talk\, we will discuss the utility of diabatic electronic states in qualitatively and quantitively describing these reactions. In particular\, we will highlight the development of constrained DFT as a technique for modern simulations of these fascinating systems. We will show how this picture leads to a unified description of electron transfer in photochemistry\, energy transfer in molecular films and triplet upconversion in hybrid organic/inorganic devices.  \n\n\n\nVenue: Bentham House LG17 Lecture Room\, 4-8 Endsleigh Gardens\, London WC1H 0EG \n\n\n\n\nTroy Van Voorhis
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-electron-and-energy-transfer-in-molecules-and-materials-troy-van-hoorhis/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230126T140000
DTEND;TZID=Europe/London:20230126T160000
DTSTAMP:20260410T165157
CREATED:20221209T155228Z
LAST-MODIFIED:20230110T154940Z
UID:3553-1674741600-1674748800@thomasyoungcentre.org
SUMMARY:TYC Symposium: Modelling Phonons in Materials
DESCRIPTION:TYC Symposium: Modelling Phonons in Materials Share on X\n\n\n\n\nA dynamical view of mechanochemical reactions – Adam Michalchuk\, University of Birminghamhttps://www.birmingham.ac.uk/staff/profiles/chemistry/michalchuk-adam.aspxMechanochemical transformations are phenomenally complex\, spanning many orders of magnitude in scale over length and time. At present\, mechanochemical transformations are being routinely investigated at the macroscopic scale\, but little is understood about the underlying\, elementary stages of these transformations. Using ab initio modeling we are exploring at the atomic scale how a sudden mechanical impact can cause elementary chemical reactions in crystalline solids. Our models are based on the vibrational excitation incited by dynamic mechanical stresses. Rapid redistribution of this vibrational energy is found to cause extensive (and highly transient) heating of crystals\, capable of causing chemical transformations. We will discuss these models and their implications for fundamental studies on mechanochemical transformations. \n\n\n\nThe (other) big bang theory: understanding impact sensitivities of energetic materials – Carole Morrison\, University of EdinburghImpact sensitivity – literally a measure of how hard you need to hit an energetic material to induce detonation – is an important safety metric in energetic materials research. It is a difficult measurement to reliably record\, however\, as it will fluctuate with sample purity\, crystal morphology\, humidity\, temperature and operator experience. This experimental variability motivated our work to devise a purely ab initio predictive model for impact sensitivity\, which requires knowledge of just the crystallographic unit cell\, and access to first principles (DFT) simulation. Having a predictive model is more than just an academic curiosity\, as it allows exploration of structure/property relationships at the most fundamental of levels. This means that the search for new energetics with enhanced safety metrics could be screened for computationally\, long before the synthetic chemist is tasked with making explosive molecules with unknown properties. This lecture will introduce our impact sensitivity predictor model\, and outline some glorious new insights into energetic materials that it allows us to learn. https://www.chem.ed.ac.uk/staff/academic-staff/professor-carole-morrison  \n\n\n\nUnderstanding and controlling the heat transport in thermoelectric materials – Jonathan Skelton\, University of ManchesterAround 60 % of the energy used globally is wasted as heat\, with clear implications for climate change. Thermoelectric generators (TEGs) can be used to recycle waste heat by harnessing the Seebeck effect in a thermoelectric material to extract electrical energy from a temperature gradient. An ideal TE requires a high Seebeck coefficient and electrical conductivity together with a low thermal conductivity. However\, compared to the electrical properties the heat transport through the lattice vibrations (phonons) is less well understood. The lattice thermal conductivity can be modelled using techniques such as the single-mode relaxation-time approximation\, and such calculations have proven valuable for understanding the low thermal conductivity in flagship TEs such as PbTe and SnSe. In this talk\, we will discuss how calculations can be used to establish the physical origin of the suppressed heat transport in materials with low thermal conductivity\, and we will demonstrate how this insight can be applied to identify new high-performance TEs and structural modifications to control the heat transport in existing materials.https://www.research.manchester.ac.uk/portal/jonathan.skelton.html
URL:https://thomasyoungcentre.org/event/tyc-symposium-modelling-phonons-in-materials-2/
LOCATION:XLG1 Lecture Theatre\, Christopher Ingold Building\, 20 Gordon Street\, London\, WC1H 0AJ\, United Kingdom
CATEGORIES:Main event
ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230119T130000
DTEND;TZID=Europe/London:20230119T141500
DTSTAMP:20260410T165157
CREATED:20221209T154248Z
LAST-MODIFIED:20221209T172551Z
UID:3554-1674133200-1674137700@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight - LAMMPS
DESCRIPTION:MMM Hub Software Spotlight – LAMMPS Share on X\n\n\n\n\nJoin Zoom Meetinghttps://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09 \n\n\n\nMeeting ID: 997 4649 6587Passcode: TYCSWS \n\n\n\nNicodemo Di Pasquale has been invited to showcase the capabilities of the LAMMPS package from a research perspective\, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.   \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO and Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-lammps/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20230106T140000
DTEND;TZID=Europe/London:20230106T163000
DTSTAMP:20260410T165157
CREATED:20221129T153444Z
LAST-MODIFIED:20221208T170049Z
UID:3526-1673013600-1673022600@thomasyoungcentre.org
SUMMARY:Machine Learning for Materials: Data-driven materials design (2.0)
DESCRIPTION:G20\, Royal School of Mines\, Imperial College London \n\n\n\n\n\n\n\n\n\n\nMachine Learning for Materials: Data-driven materials design (2.0) Share on X\n\n\n\n\n14:00 Anthony Onwuli – Rapid structure prediction  \n\n\n\n14:20 Chengcheng Xiao – High-throughput screening  \n\n\n\n14:40 Yifan Wu – Bayesian optimisation   \n\n\n\n15:00 Tea and biscuits   \n\n\n\n15:30 Prof. Yousung Jung (KAIST) – Molecular and materials informatics   
URL:https://thomasyoungcentre.org/event/machine-learning-for-materials-data-driven-materials-design-2-0/
CATEGORIES:Main event
ORGANIZER;CN="Aron Walsh":MAILTO:a.walsh@imperial.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221219T104500
DTEND;TZID=Europe/London:20221220T160000
DTSTAMP:20260410T165157
CREATED:20221129T152225Z
LAST-MODIFIED:20221129T152428Z
UID:3522-1671446700-1671552000@thomasyoungcentre.org
SUMMARY:Enhanced Sampling Methods Workshop
DESCRIPTION:Enhanced Sampling Simulation Methods for Thermodynamics\, Kinetics\, and Pathways \n\n\n\n\n\n\n\n\n\n\nEnhanced Sampling Methods Workshop Share on X\n\n\n\n\nSummary: How do ligands enter and leave buried binding sites? How do they diffuse through cell membranes? Where and what are the barriers that determine the kinetics? These are important questions that biomolecular simulations can offer unique insights into. But the timescales for these processes are often so slow that only enhanced sampling methods can make their study feasible. In this two-day workshop you will be introduced to a variety of enhanced sampling methods that can be used to predict pathways\, kinetics and thermodynamics for a wide range of different problem types. \n\n\n\nDay 1: Umbrella sampling\, finite temperature string method\, ligand unbinding simulations and machine learning-based analysis and CV identification. \n\n\n\nDay2: Enhanced sampling with information bias for pathways and kinetics: the Weighted Ensemble method. \n\n\n\nPre-requisites: understanding classical MD simulations\, basic python
URL:https://thomasyoungcentre.org/event/enhanced-sampling-methods-workshop/
CATEGORIES:Main event
ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221214T090000
DTEND;TZID=Europe/London:20221216T170000
DTSTAMP:20260410T165157
CREATED:20220503T121142Z
LAST-MODIFIED:20230103T154146Z
UID:2893-1671008400-1671210000@thomasyoungcentre.org
SUMMARY:TYC 6th Energy Materials workshop: Modelling Energy Interfaces
DESCRIPTION:TYC 6th Energy Materials workshop: Modelling Energy Interfaces Share on X\n\n\n\n\nSponsored in part by the EPSRC-JSPS Core-to-Core Collaborations in Advanced Functional Materials: EP/R034540/1 Defect Functionalized Sustainable Energy Materials: From Design to Devices Application  \n\n\n\nand  \n\n\n\nEPSRC grant: Discovering twisted bilayer materials with strong electron correlations: EP/S025324/1 \n\n\n\nFormat: in-person \n\n\n\nVenue: Wellcome Collection\, 183 Euston Road\, London\, NW1 2BE \n\n\n\nRegistration: Early-bird registration deadline: 15 October 2022\, registration fee: 150 pounds; regular registration deadline: 30 November 2022\, registration fee: 200 pounds.  Registration covers lunches on Dec. 14/15/16\, dinner & drinks at the poster session as well as refreshments during breaks; register via the ‘Register’ button below: \n\n\n\n\n            Register            \n\n\n\n\n\n\n\n\nAbstract submission: deadline for poster abstract submissions is 15 October; submit your abstracts via this link: \n\n\n\n\nSubmit your abstract\n\n\n\n\n\n\n\n\nDeveloping an efficient and sustainable energy technology remains one of the key global challenges\, but this requires advances in the understanding of energy materials. Materials modelling can provide atomic-scale insights\, but applying these techniques to realistic in-operando interfaces is challenging.  \n\n\n\nIn this workshop\, we bring together leading theorists and experimentalists for three days of invited and contributed talks and poster sessions\, to discuss the current state-of-the-art in modelling interfaces and outline future directions guided by experimental and technological needs.  \n\n\n\nThe workshop will take a place at the Wellcome Collection located in the heart of London\, a beautiful venue which also hosts a famous museum (https://wellcomecollection.org/) exploring the history of medical artefacts.   \n\n\n\nDirections to the Wellcome Collection \n\n\n\nPreliminary programme: \n\n\n\nWednesday 14 December \n\n\n\n9.00 am: welcomeSession 1: Tutorials9.30 am: Kirk Bevan (McGill University) – The Physics of Electrochemical Interfaces10.30 am: coffee & snacks11.00 am: Michiel Sprik (University of Cambridge) – The relation and distinction between redox potentials\, electrode potentials and Fermi levels \n\n\n\n12.00 pm: lunch \n\n\n\nSession 2: structure & stability of interfaces1.30 pm: Karsten Reuter (Fritz-Haber Institute) – Out of the crystalline comfort zone: atomistic modelling of operando energy conversion systems2.10 pm: Chiara Gattinoni (London South Bank University) – Strain-driven dissociation of water (incipient) ferroelectrics2.35 pm: coffee & snacks3.00 pm: Bilge Yildiz (MIT) – Atomic and electronic structure and hydrogen interactions at the Al2O3/Al interface quantified by ab initio grand canonical Monte Carlo3.40 pm: Stefan Bromley (University of Barcelona/ICREA) – An unconstrained approach to systematic structural and energetic screening of materials interfaces4.05 pm: short break4.30 pm: panel discussion led by Jochen Blumberger (UCL)5.30 pm: poster session including dinner & drinks \n\n\n\nThursday 15 December \n\n\n\nSession 3: modelling electrified interfaces9.00 am: Jan Rossmeisl (University of Copenhagen) – Electrocatalysis on high entropy alloys9.40 am: Margherita Buraschi (Imperial College London) – Efficient electron open boundaries for electrochemical applications10.05 am: Romain Reocreux (University College London) – Ten-Electron Count Rule for the Reactivity of Single-Atom Alloy Catalysts10:30 am: Tea / coffee break 11.00 am: Marc Koper (Leiden University) – New models for the platinum-electrolyte interface11.40 am: Matthew Darby (Imperial College London – Towards the development of a realistic model of the electrified Pt-water interface12.05 am: Nicodemo Di Pasquale (Brunel University London) – A coupled constant potential/quantum mechanical/molecular dynamics simulation for the description of the graphite-electrolyte double layer \n\n\n\n12.30 pm: lunch \n\n\n\nSession 4: chemical reactions at interfaces1.30 pm: Kristina Tschulik (Ruhr-Universitaet Bochum) – Exploring the metal/electrolyte interface by single nanoparticle electrochemistry2.10 pm: Philip Schienbein (University College London) – Solvation Dynamics at the hematite/liquid water interface2.35 pm: coffee & snacks2.55 pm: Karoliina Honkala (University of Jyväskylä) – Influence of reaction conditions on modeling electrocatalysis3.35 pm: Masaaki Kitano (Tokyo Institute of Technology) – Oxynitride-Hydrides as catalysts for ammonia synthesis4.00 pm: panel discussion led by Alexei Kornyshev (Imperial) and Clotilde Cucinotta (Imperial) \n\n\n\nFriday 16 December \n\n\n\nSession 5: electronic excitations at interfaces9.00 am: Santosh Kumar (Diamond Light Source): Development of liquid and electrochemical cells for in-situ NAP XPS/NEXAFS investigation9.40 am: Jack Strand (University College London) – Charging and Degradation of Amorphous Oxide Films in Electronic Devices10.05 am: Simone Piccinin (Instituto Officina dei Materiali\, Trieste) – Surface hole accumulation drives multielectron water oxidation on hematite photoanodes10.30 am: coffee & snacks10.50 am: Alfredo Pasquarello (EPFL) – Band alignment\, surface coverage and charge transfer at semiconductor-water interfaces11.30 am: Chengcheng Xiao (Imperial College London) – Fantastic Electrides and Where to Find Them11.55 am: Hideo Hosono (Tokyo Institute of Technology) – Extension of electride concept: electro-active space in crystals \n\n\n\n12.35 pm: lunch \n\n\n\nSession 6: energy conversion with 2D and layered materials1.50 pm: Cecilia Mattevi (Imperial) – A platform of 3D printed energy storage devices to power wearable sensors1:15 pm A.K. Thakur (Indian Institute of Technology Patna) – Doped Graphene Anode for Energy Storage Applications2.40 pm: coffee & snacks3.00 pm: Arkady Krasheninnikov (Helmholtz Zentrum Dresden-Rossendorf) – Single and multi-layers of alkali metal atoms inside graphene and MoS2 bilayers as well as their heterostructures: a systematic first-principles study3.40 pm: end of conference \n\n\n\nContact:Johannes Lischnerj.lischner@imperial.ac.uk \n\n\n\nOrganisers:Clotilde Cucinotta – Imperial College LondonJohannes Lischner – Imperial College LondonAlex Shluger – University College LondonKaren Stoneham – University College LondonMartijn Zwijnenburg – University College London \n\n\n\n\n\n\n\nSuggested hotels: \n\n\n\nGrange Hotels: The ClarendonThe BeauchampThe PortlandThe BuckinghamBlooms HotelThe White Hall HotelHoliday Inn London – BloomsburyHoliday Inn Regents Park HotelThe Academy HotelAmbassadors Bloomsbury HotelRadisson EdwardianKenilworth HotelThistle Bloomsbury Park
URL:https://thomasyoungcentre.org/event/6th-tyc-energy-materials-workshop-modelling-energy-interfaces/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/bmp:https://thomasyoungcentre.org/wp-content/uploads/2022/05/figure4.bmp
ORGANIZER;CN="Scott Woodley":MAILTO:scott.woodley@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221207T140000
DTEND;TZID=Europe/London:20221207T160000
DTSTAMP:20260410T165157
CREATED:20221128T150120Z
LAST-MODIFIED:20221128T150122Z
UID:3517-1670421600-1670428800@thomasyoungcentre.org
SUMMARY:TYC Festive Gathering
DESCRIPTION:UCL Physics E3/7 \n\n\n\n\n\n\n\n\n\n\nTYC Festive Gathering Share on X\n\n\n\n\nThe Thomas Young Centre invites you all to our annual Festive Celebration event for snacks & drinks\, mulled wine (and non-alcoholic alternatives)\, optional games and Christmas crafts\, and the opportunity to win prizes at the highly anticipated TYC Quiz of Year! \n\n\n\nTime and place: 2-4pm\, Wednesday 7th December\, room E3/7\, Ground Floor\, Physics Building\, Gower St\, London\, WC1E 6BT  \n\n\n\nWait\, there’s more! The TYC will be providing tickets to Winter Wonderland in Hyde Park\, leaving from E3/7 directly after the afternoon’s activities.  \n\n\n\nIf you would like to come to these events\, please let us know by filling out this form: https://forms.office.com/r/bLWB7VUGmj \n\n\n\nIf you would like to be included in the visit to Winter Wonderland\, please register by Monday 28th November. \n\n\n\nIf you would like to attend the Christmas Party only\, please register by Friday 2nd December.  \n\n\n\nPlease join us for festive drinks\, fun and a trip Winter Wonderland!
URL:https://thomasyoungcentre.org/event/tyc-festive-gathering/
CATEGORIES:Main event
ORGANIZER;CN="Katherine Milton":MAILTO:katherine.milton.20@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221202T150000
DTEND;TZID=Europe/London:20221202T173000
DTSTAMP:20260410T165157
CREATED:20221014T170757Z
LAST-MODIFIED:20221104T121626Z
UID:3327-1669993200-1670002200@thomasyoungcentre.org
SUMMARY:Thomas Young Centre Early Career Award Symposium
DESCRIPTION:B10 Materials Sciences Research Hub (MSRH)\, White City Campus\, Imperial College London \n\n\n\n\n\n\n\n\n\n\n\n\nThomas Young Centre Early Career Award Symposium Share on X\n\n\n\n\nThe TYC Early Career Prize\, established in 2022 will be awarded to an early career researcher in recognition of their original published research in the theory and/or simulation of materials or (bio)moleculesShortlisted applicants are invited to give an oral presentation of their research work at this special in-person Symposium. \n\n\n\nAttendance is free but we kindly ask you to register here \n\n\n\n\n\n\n\nChristoph Schran\, Cambridge – Understanding complex aqueous systems with machine learning \n\n\n\nAbstract: Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex systems such as solid-liquid interfaces.In this talk\, we present our recent methodological advances for machine learning potentials enabling the efficient development and validation of models for complex aqueous systems.[1\,2]Building on the seminal work by Behler and Parrinello\, we make use of committee models providing accuracy improvements\, measures of uncertainty\, and strategies for active learning.[1]These features enable the streamlining of the development of new models in an end-to-end framework to tackle complex aqueous systems.[2]Finally\, we demonstrate the capability of these approaches for providing insight into the water flow in single-wall nanotubes[3] as well as the complex phase behaviour of mono-layer confined water[4].[1] C. Schran\, K. Brezina\, O. Marsalek\, J. Chem. Phys.\, 2020\, 153\, 104105[2] C. Schran\, F. L. Thiemann\, P. Rowe\, E. A. Müller\, O. Marsalek\, A. Michaelides\, Proc. Nat. Acad. Sci.\, 2021\, 118 (38)\, e2110077118[3] F. L. Thiemann\, C. Schran\, P. Rowe\, E. A. Müller\, A. Michaelides\, ACS Nano\, 2022\, 16\, 7\, 10775–10782[4] V. Kapil\, C. Schran\, A. Zen\, J. Chen\, C. J. Pickard\, A. Michaelides\, Nature\, 2022\, 609\, pages 512–516 \n\n\n\n\n\n\n\nZsuzsanna Koczor-Benda\, UCL – Computational molecular design for terahertz detection and surface-enhanced applications \n\n\n\nMolecules interacting with electromagnetic fields confined in nanometre-sized structures experience an extreme enhancement of their spectral intensities\, which can be utilized in new technologies e.g.\, for biosensing\, security scanning\, and wireless communication. These emerging technologies need molecules with highly specialized and optimized properties to achieve high efficiency. \n\n\n\nWe investigate a promising new terahertz detection technique based on frequency upconversion in nanoantennas through molecular vibrations. We present a computational methodology using quantum chemistry calculations and machine learning tools to find molecules with optimal properties for terahertz detection. By screening databases containing millions of molecules\, we achieve a two-orders-of-magnitude improvement of spectral intensity and identify highly active functional groups. \n\n\n\nAdditionally\, we introduce an open-access interactive online database and toolbox\, Molecular Vibration Explorer\, that enables exploring and screening thousands of molecules specifically for surface-enhanced applications. Based on accurate quantum chemistry calculations and comprehensive numerical tools\, this platform enables customized visualization of vibrational spectroscopic properties for applications in e.g. SERS tags\, vibrational strong coupling\, and toxic substance detection by frequency upconversion. \n\n\n\n\n\n\n\nRomain Reocreux\, UCL – What makes Single-Atom Alloys so Special? Active Site Miniaturisation for Boosted Catalytic Performance \n\n\n\nSingle-Atom Alloys (SAAs) are emerging materials with outstanding catalytic performance. They consist of active transition metal atoms dispersed\, as single-atom dopants\, at the surface of a more inert coinage metal host (see Figure). This miniaturisation of the active site\, from an extended surface in traditional catalysts to single atoms\, offers the possibility to explore new chemistries unattainable with traditional catalysts (1). \n\n\n\nUsing Density Functional Theory (DFT) calculations\, we first computed the activation and reaction energies of a series of catalytically relevant elementary steps (C-H\, N-H\, O-H\, H-O and C=O dissociations) (2). We showed that SAAs could activate chemical bonds more efficiently than pure transition metal nanoparticles. Combining further DFT calculations with high-fidelity kinetic Monte-Carlo simulations\, we revealed properties unique to SAA heterogeneous catalysts: they can perform C-C coupling reactions between sp3-carbons via a mechanism that involves spectator species\, similarly to homogeneous catalysts (3\, 4). This knowledge gained over the years allowed us to computationally identify RhCu SAA as a potential catalyst for alkane activation (5). Experiments later confirmed this prediction. This achievement has showed that the in-silico design of catalysts in now at reach\, albeit rare because of our lack of understanding of the fundamental principles underpinning the interaction of species with the active sites of SAAs. \n\n\n\nTo address this knowledge gap\, we have recently conducted two high throughput studies that have delivered a theoretical framework explaining the binding and reactivity trends on SAAs (6\, 7). The dopant charge and the number of valence electrons (10-electron rule) are key descriptors for the binding of adsorbates on SAAs. This can be rationalised using molecular orbitals rather than the traditional d-band model. This significant step forward goes beyond the now-widespread use of DFT to understand problems in catalysis and will support the development of more efficient technologies for the sustainable production of chemicals and energy. \n\n\n\n1.             R. Réocreux\, M. Stamatakis\, Acc. Chem. Res. 55\, 87–97 (2022).2.             M. T. Darby\, R. Réocreux\, E. C. H. Sykes\, A. Michaelides\, M. Stamatakis\, ACS Catal. 8\, 5038–5050 (2018).3.             R. Réocreux et al.\, Chem. Commun. 55\, 15085–15088 (2019).4.             P. Kress et al.\, J. Chem. Phys. 154\, 204701 (2021).5.             R. T. Hannagan et al.\, Science. 372\, 1444–1447 (2021).6.             R. Réocreux\, E. C. H. Sykes\, A. Michaelides\, M. Stamatakis\, J. Phys. Chem. Lett. 13\, 7314–7319 (2022).7.             J. Schumann\, A. Stamatakis\, A. Michaelides\, R. Réocreux\, \, doi:10.26434/chemrxiv-2022-d5hhf. \n\n\n\n\n\n\n\nWhiteCityCampus_mapDownload\n\n\n\nOrganiser: Jochen Blumberger (UCL) j.blumberger@ucl.ac.uk
URL:https://thomasyoungcentre.org/event/thomas-young-centre-early-career-award-symposium/
LOCATION:Imperial College London
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221201T180000
DTEND;TZID=Europe/London:20221201T194500
DTSTAMP:20260410T165157
CREATED:20221121T170732Z
LAST-MODIFIED:20221125T153201Z
UID:3459-1669917600-1669923900@thomasyoungcentre.org
SUMMARY:Evolution of Free-Energy Calculations for Drug Discovery
DESCRIPTION:Christopher Ingold Building\, XLG1 Lecture Theatre \n\n\n\n\n\nFigure 1. Rendering from a 1.8-Å crystal structure for a complex with the main protease of SARS-CoV-2(PDB ID 7L11). Carbon atoms of the ligand are in yellow.\n\n\n\n\nEvolution of Free-Energy Calculations for Drug Discovery Share on X\n\n\n\n\nWilliam L. Jorgensen\, Yale University \n\n\n\nFree-energy calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations\, they have enabled the calculation of free energy changes for wide-ranging phenomena including fundamental solution thermodynamics\, activation barriers for reactions in solution\, host-guest binding\, and drug lead optimization. An overview of our FEP efforts beginning with the ethane to methanol calculation in 1985 and leading to recent discoveries of extraordinarily potent inhibitors of the main protease of SARS-CoV-2 will be presented. \n\n\n\nReferences \n\n\n\nComputer-Aided Discovery of Anti-HIV Agents. Jorgensen\, W. L. Bioorg. Med. Chem. 2016\, 24\, 4768-4788. \n\n\n\nRobust FEP Protocols for Creating Molecules in Solution. Cabeza de Vaca\, I.; Zarzuela\, R.; Tirado-Rives\, J.; Jorgensen\, W. L. J. Chem. Theory Comput. 2019\, 15\, 2734-2742. \n\n\n\nAbsolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor. Qian\, Y.; Cabeza de Vaca\, I.; Vilseck\, J. Z.; Cole\, D. J.; Tirado-Rives\, J.; Jorgensen\, W. L. J. Phys. Chem. B 2019\, 123\, 8675-8685. \n\n\n\nIdentification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. Ghahremanpour\, M.; Tirado-Rives\, J.; Deshmukh\, M.; Ippolito\, J. A.; Zhang\, C.-H.;Cabeza de Vaca\, I.; Liosi\, M.-E.; Anderson\, K. S.; Jorgensen\, W. L. ACS Med. Chem. Lett. 2020\, 11\, 2626-2533. \n\n\n\nPotent non-covalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug parampanel guided by free-energy perturbation calculations.Zhang\, C.-H.; Stone\, E. A.; Deshmukh\,M.; Ippolito\, J. A.; … Anderson\, K. S.; Jorgensen\, W. L. ACS Central Sci. 2021\, 7\, 467-475.
URL:https://thomasyoungcentre.org/event/evolution-of-free-energy-calculations-for-drug-discovery/
CATEGORIES:Main event
ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221027T160000
DTEND;TZID=Europe/London:20221027T180000
DTSTAMP:20260410T165157
CREATED:20221010T150421Z
LAST-MODIFIED:20221019T162816Z
UID:3288-1666886400-1666893600@thomasyoungcentre.org
SUMMARY:TYC Highlight Seminar: A Tale of Two Particles: Hot-carrier transfer and Designing of Alloy Nanostructures for Optical Sensing
DESCRIPTION:SAFB G34 plus the mezzanine on Level 1\, Alexander Fleming\, Imperial College London \n\n\n\n\n\n\n\n\n\n\nTYC Highlight Seminar: A Tale of Two Particles: Hot-carrier transfer and Designing of Alloy Nanostructures for Optical Sensing Share on X\n\n\n\n\nProf. Paul Erhart\, Chalmers University of Technology \n\n\n\nIn the first part of this talk\, I will discuss atomic scale simulations of plasmon-induced hot carrier generation and transfer. Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers\, which may be harnessed in photochemical reactions.  \n\n\n\nWhile direct hot-carrier transfer can in principle be particular efficient for increasing photo-catalytic activity\, it is difficult to discern experimentally and competes with several other mechanisms. In our work\, we analyze the coherent femtosecond dynamics of photon absorption\, plasmon formation\, and subsequent hot-carrier generation through plasmon dephasing using first-principles simulations [1]. I will show how we can predict the energetic and spatial hot-carrier distributions in small metal nanoparticles and how they vary with particle size and shape. The distribution of hot carriers on a surface is\, however\, only one part in the transfer process\, the other part being the receiving molecule (or semiconductor) [2]. In this context\, I will discus how the dependence of the hot-carrier transfer probability on the nanoparticle-molecule distance and configuration. Our simulations show that hot-electron transfer can even be effective at long distances\, well outside the region of chemisorption; hot-hole transfer on the other hand is limited to shorter distances. These observations can be explained by the energetic alignment between molecular and nanoparticle states as well as the excitation frequency. The hybridization of the molecular orbitals is the key predictor for hot-carrier transfer in these systems\, emphasizing the need to include the effects of ground state hybridization for accurate predictions. Finally\, I will show a non-trivial dependence of the hot-carrier distribution on the excitation energy\, which could be exploited when optimizing photo-catalytic systems. \n\n\n\nIn the second part I will present recent results pertaining to the computational design of Pd nanoalloy structures for hydrogen sensing. Pd nanoalloys show great potential as hysteresis-free\, reliable hydrogen sensors. Changes in hydrogen pressure translate to changes in hydrogen content and eventually the optical spectrum. Recently\, we employed a multi-scale modeling approach to determine optimal conditions for optical hydrogen sensing using Pd-Au alloys. To this end\, we combined electronic structure calculations of the dielectric response [3] with atomic scale simulations of the alloy thermodynamics [4] and electrodynamic simulations [5]. We carefully compare the simulation results with experimental data and assess potential sources for discrepancies. Invariably\, the results suggest that there is an upper bound to the “optical” sensitivity that cannot be overcome by engineering composition and/or geometry. While the alloy composition has a limited impact on optical sensitivity\, it can\, however\, strongly affect H uptake and consequently the “thermodynamic” sensitivity. Specifically\, I will show how the latter can be improved by compositional engineering and even substantially enhanced via the formation of an ordered phase that can be synthesized at higher hydrogen partial pressures.  \n\n\n\n[1] T. P. Rossi\, P. Erhart\, and M. Kuisma\, “Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure”\, ACS Nano 14\, 9963 (2020)  \n\n\n\n[2] J. Fojt\, T. P. Rossi\, and P. Erhart\, “Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment”\, Nano Letters\, accepted (2022) \n\n\n\n[3] J. M. Rahm et al.\, “A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications”\, Advanced Functional Materials 30\, 2002122 (2020) \n\n\n\n[4] J. M. Rahm et al.\, “A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H “\, Acta Materialia 211\, 116893 (2021)  \n\n\n\n[5] P. Ekborg-Tanner et al.\, “Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen”\, ACS Appl. Nano Mater. 2022\, 5\, 8\, 10225–10236 \n\n\n\n\n\n\n\nOrganiser: Johannes Lischner
URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-a-tale-of-two-particles-hot-carrier-transfer-and-designing-of-alloy-nanostructures-for-optical-sensing-2/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20221020T120000
DTEND;TZID=Europe/London:20221020T140000
DTSTAMP:20260410T165157
CREATED:20221014T181312Z
LAST-MODIFIED:20230123T212811Z
UID:3335-1666267200-1666274400@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight - VASP (Vienna ab initio simulation package)
DESCRIPTION:MMM Hub Software Spotlight – VASP (Vienna ab initio simulation package Share on X\n\n\n\n\nThe format of these events are in two parts:1. Scientific motivation\, and research highlights using results obtained from the code being presented 2. Discussion of the code functionality and capabilities\, with a tutorial on technical aspects of using the code\, including input/output\, recommended job sizes\, common problems\, etc with a live demo running on ‘Young’/Tier-2 HPC architectures using the module environment. \n\n\n\nBonan Zhu has been invited to showcase the capabilities of VASP package from a research perspective\, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.   \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO\, LAMMPS\, Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-vasp-vienna-ab-initio-simulation-package/
CATEGORIES:Main event
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220930T143000
DTEND;TZID=Europe/London:20220930T163000
DTSTAMP:20260410T165157
CREATED:20220706T125401Z
LAST-MODIFIED:20220929T163647Z
UID:3045-1664548200-1664555400@thomasyoungcentre.org
SUMMARY:Latest Developments in Density Functional Methodology Symposium
DESCRIPTION:River Room\, Strand campus\, King’s College London \n\n\n\n\n\n\n\n\nLatest developments in Density Functional Methodology symposium Share on X\n\n\n\n\nPushing the frontiers of density functional theory using machine learning – Aron Cohen\, Google DeepmindWe will highlight the use of machine learning to the exchange-correlation functional\, where numerous hand-crafted functional forms have already achieved great success in calculations throughout chemistry and physcis. In our recent DM21 functional (Kirkpatrick et al.\, Science 374\, 1385 (2021)) we illustrate a path to utilise the power of machine learning to this critical problem from creating accurate data that captures large parts of chemistry to addressing some of the hardest challenges of DFT.  \n\n\n\nSmooth(er) meta-generalised gradient approximation functionals: design and applications in condensed systems – Albert Bartok-Partay\, WarwickI will present our efforts to create a regularised SCAN functional which improves on the numerical instabilities of the original. Results and benchmarks will be discussed\, focussing on structural\, energetic and NMR properties of organic and inorganic crystals. \n\n\n\nThe ABC… of extended DFT – Andrew Teale\, University of NottinghamThe universal density functional is elegantly expressed in Lieb’s convex formulation of DFT\, giving access to the tools of convex analysis. When additional variables are introduced the universal density functional can become dependent on not only the charge density but also additional variables. An example is DFT in a magnetic field B expressed in terms of a vector potential A. In this case the functional depends additionally on the paramagnetic current density. Another example is orbtial-free DFT\, in which the functional depends on the charge density and the the chemical potential. The four-way correspondence of bivariate functionals is a useful tool to understand the density functionals in these contexts. Practical implementations and applications of current-DFT and orbital-DFT will be discussed.
URL:https://thomasyoungcentre.org/event/latest-developments-in-density-functional-methodology-symposium/
LOCATION:King’s College London
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/06/iStock-864501518-cropped-e1623144008703.jpg
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220921T140000
DTEND;TZID=Europe/London:20220921T160000
DTSTAMP:20260410T165157
CREATED:20220705T153353Z
LAST-MODIFIED:20221103T160656Z
UID:3039-1663768800-1663776000@thomasyoungcentre.org
SUMMARY:History (and future) of modelling materials using interatomic potentials
DESCRIPTION:Watch the recording here \n\n\n\n\n\n\n\n\nHistory (and future) of modelling materials using interatomic potentials Share on X\n\n\n\n\nInteratomic Potentials and modelling as a tool in materials science – Prof Sir Richard Catlow\, Dept. of Chemistry\, UCL; School of Chemistry\, Cardiff University; UK Catalysis Hub\, Research Complex at Harwell\, UKInteratomic potential models have played and continue to play a crucial role in in the application of simulation techniques to simulating and predicting the properties of complex real materials. We will review the development of the field and current trends\, including the growth of hybrid QM/MM and of ML based methods. We will show. how the use of modelling techniques especially in conjunction with a range of experimental methods can yield unique information on structures\, dynamics\, and mechanism in a range of functional inorganic materials. Our discussion will concentrate on the following topics and systems \n\n\n\n\nStructure modelling and prediction of inorganic materials;\n\n\n\nModelling of the structures and properties of oxide surfaces;\n\n\n\nModelling of defects in inorganic materials;\n\n\n\nModelling of nano-particles;\n\n\n\nModelling of active site structures and mechanisms of catalytic reactions.\n\n\n\n\nWe will discuss the prospects of the field in the light of developments in computer hardware\, methodologies and algorithms. \n\n\n\nInteratomic potentials: Basic historical developments\, with the Natural Intelligence of our brilliant predecessors – Prof Olivier Hardouin Duparc\, Institut Polytechnique de ParisAbstract: If one cannot use Schrödinger\, let alone Dirac\, for large sets of atoms\, one uses interatomic potentials. Interatomic potentials have been proposed ever since scientists know atoms exist and tend to gather\, without collapsing together. Attraction and repulsion\, first by pairs but also via many-body interactions when some electrons can be exchanged between atoms: I will propose a historical-pedagogical development of these ideas\, mainly focused on metals but not only (also semiconductors). \n\n\n\nInteratomic potentials for modelling the intermolecular forces between organic molecules\, pharmaceuticals and biomolecules – Prof Sally Price\, UCLAbstract: An accurate intermolecular potential should be able to predict all physical properties of a molecule in the solid\, liquid and gas. This was achieved for argon about half a century ago\, but it is arguable whether it has yet been achieved for water\, and certainly not in a form that can be used in standard molecular dynamics codes. For organic molecules\, the intermolecular potential is expressed in an atom-atom form. However\, the non-sphericity of atoms in molecules\, non-additive effects\, limited transferability and molecular flexibility may all limit the accuracy of atomistic modelling of the organic solid state for specific molecules\, such as pharmaceuticals.
URL:https://thomasyoungcentre.org/event/history-of-modelling-materials-using-interatomic-potentials/
CATEGORIES:Main event
ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220919T090000
DTEND;TZID=Europe/London:20220923T180000
DTSTAMP:20260410T165157
CREATED:20220721T133654Z
LAST-MODIFIED:20220721T134016Z
UID:3124-1663578000-1663956000@thomasyoungcentre.org
SUMMARY:MSSC2022 - Ab initio Modelling in Solid State Chemistry
DESCRIPTION:MSSC2022 – Ab initio Modelling in Solid State Chemistry Share on X\n\n\n\n\nThe Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino\, in collaboration with the Computational Materials Science Group of the Science and TechnologyFacilities Council (STFC)\, are organising the 2022 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”. \n\n\n\nThe MSSC2022 will be a virtual workshop\, the morning and the afternoon sessions will be run remotely. \n\n\n\nThe week long school is designed for new users of CRYSTAL\, PhD students\, Post-Docs and researchers with interests in solid state chemistry\, physics\, materials science\, surface science\, catalysis\, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. \n\n\n\nCRYSTAL is a general-purpose program for the study of periodic systems. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock\, density functional or global andrange-separated hybrid functionals (e.g. B3LYP\, HSE06)\, double hybrid levels of theory. \n\n\n\nAnalytical first derivatives with respect to the nuclear coordinates and cell parametersand analytical derivatives\, up to fourth order\, with respect to an applied electric field (CPHF/CPKS) are available. \n\n\n\nThe programme is available:https://www.imperial.ac.uk/mssc/mssc2022/programme/ \n\n\n\nYou can register at:https://www.imperial.ac.uk/mssc/mssc2022/registration/
URL:https://thomasyoungcentre.org/event/mssc2022-ab-initio-modelling-in-solid-state-chemistry/
CATEGORIES:Main event
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220905T090000
DTEND;TZID=Europe/London:20220909T170000
DTSTAMP:20260410T165157
CREATED:20220516T094529Z
LAST-MODIFIED:20220609T145454Z
UID:2941-1662368400-1662742800@thomasyoungcentre.org
SUMMARY:Sargent Centre Summer School on Data-Driven Optimization
DESCRIPTION:Venue: Lecture Theatre 1\, ACE Extension\, South Kensington Campus\, Imperial College London \n\n\n\nTickets: £250 \n\n\n\nTo Register: Sargent Centre Summer School on Data-Driven Optimization | Events | Imperial College London \n\n\n\nThe Summer School will include tutorials and workshops by leading researchers on areas such as Reinforcement Learning\, Machine Learning\, Bayesian Optimisation\, Hybrid Modelling\, and other exciting topics. It will also allow participants to interact with speakers and peers to build a community around the topic and its applications.  The school is targeted at PhD students\, Postdocs and early career researchers in general.   \n\n\n\nThe summer school will be followed by a PSE@ResearchDay (9th of September)\, where the attendees will be able to present their work either in an oral presentation or poster format. The idea is that this will foster more interaction between participants and their research. This is of course optional but included with the Summer School. 
URL:https://thomasyoungcentre.org/event/summer-school-on-data-driven-optimization/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/05/CPSE-Centre-for-Process-Systems-Engineering.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220706T090000
DTEND;TZID=Europe/London:20220707T170000
DTSTAMP:20260410T165157
CREATED:20220331T132010Z
LAST-MODIFIED:20220624T114136Z
UID:2766-1657098000-1657213200@thomasyoungcentre.org
SUMMARY:Fundamentals of the Electrochemistry of the Metal/Electrolyte Interface Symposium
DESCRIPTION:Venue: Anatomy Lecture Theatre\, 6th Floor\, King’s Building\, Strand campus\, King’s College London  \n\n\n\n\n\nThis symposium is supported by the TYC and is the third meeting organised by the partners of the EPSRC project on quantum corrosion. The symposium will focus on the fundamentals of electrochemistry of the metal/electrolyte interface\, and will bring together theorists and experimentalists to discuss the latest developments. As well as the talks\, there is a poster session and a concluding discussion session. \n\n\n\nRegistration is now open and will close once we have 50 attendees.To register please click here  \n\n\n\nProgramme: \n\n\n\nDay 1 – Wednesday 6th July 0930 – 0955Tea and Coffee0955 – 1000Introduction Professor Bashir M. Al-Hashimi CBE FREng Executive Dean\, Faculty of Natural Mathematical & Engineering Sciences\, KCL1000 – 1100Structure and stability of surface oxides on metals Philippe Marcus (Centre National de la Recherche Scientifique)1100 – 1200Atom probe tomography and its applications in understanding corrosion of metalsStella Pedrazzini (Imperial College London)1200 – 1300  Lunch1300 – 1400Time-resolved ATR-SEIRAS studies of electrocatalytic reactions Angel Cuesta Ciscar (The University of Aberdeen)1400 – 1500 Vibrational sum frequency generation spectroscopy at the solid/liquid interface Ellen Backus (University of Vienna)1500 – 1520Break1520 – 1620Vibrational spectroscopy of water interfaces from ab initio molecular dynamicsMarialore Sulpizi (Bochum University)1620 – 1720Electrode models for computational electrochemistry Mathieu Salanne (Sorbonne Université)1730Reception\n\n\n\nDay 2 – Thursday 7th July0900 – 0930Tea and Coffee0930 – 1030Using Electrochemical Noise for Improving Current Understanding on the Transition of Pitting into SCC Helmut Sarmiento-Klapper (Baker Hughes)1030 – 1130Insights on the hydrogen pick up mechanisms of a Nb-containing Zr alloy (M5Framatome) during its corrosion in PWR primary water: an experimental study of the media/oxide/alloy system and its modelling Frantz Martin (Atomic Energy and Alternative Energies Commission\, CEA)1130 – 1230Correlative imaging of lithium ion diffusion in 3D structures inside operating batteries Ann Huang (Imperial College London)1230 – 1330Lunch 1330 – 1430Ab initio insights into processes at solid/liquid interfaces Mira Todorova (Max-Planck-Institut für Eisenforschung)1430 – 1530Electro-chemo-mechanical phase field models for predicting pitting and stress corrosion cracking Emilio Martínez-Pañeda (Imperial College London)1530 – 1550Break1550 – 1650Discussion: Chair Alexei Kornyshev\, Imperial College London1650 – 1700Close\n\n\n\nOrganisers \n\n\n\nClotilde Cucinotta (Imperial College London)Andrew Horsfield (Imperial College London & King’s College London)Tony Paxton (Imperial College London)Hafiza Bibi (Imperial College London)
URL:https://thomasyoungcentre.org/event/fundamentals-of-the-electrochemistry-of-the-metal-electrolyte-interface/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/cropped-TYC-Logo_blue_on_white_2.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220623T113000
DTEND;TZID=Europe/London:20220623T140000
DTSTAMP:20260410T165157
CREATED:20220428T101830Z
LAST-MODIFIED:20220623T094437Z
UID:2847-1655983800-1655992800@thomasyoungcentre.org
SUMMARY:Atomistic view on structures and processes in electrochemical energy conversion and storage from first principles
DESCRIPTION:Atomistic view on structures and processes in electrochemical energy conversion and storage from first principles Share on X\n\n\nAxel GroßInstitute of Theoretical Chemistry\, Ulm University\, 89069 Ulm/GermanyHelmholtz Institute Ulm (HIU) Electrochemical Energy Storage\, 89081 Ulm/Germany \n\n\n\nRoom B10\, White City Campus\, Wood Lane – Imperial College London and hybrid \n\n\n\n \n\n\n\n \n\n\n\nAbstract: Electrochemical energy storage and conversion is of critical importance for our future sustainable\, environmentally friendly energy supply. Due to this importance\, significant research and development efforts are undertaken worldwide in order to improve our understanding of electrochemical processes at electrolyte/electrode interfaces and to develop more efficient electrochemical devices such as electrocatalysts\, fuel cells and batteries. Many concepts still used today in electrochemistry are rooted in insightful thermodynamical concepts developed more than one century ago. Thermodynamics is a field that deals with measurable macroscopic physical quantities\, but a full understanding of the nature of these quantities requires a connection to microscopic properties via statistical mechanics. In this talk\, I will try to illustrate this connection using recent examples of first-principles studies addressing structures and processes in electrocatalysis and batteries on the atomic level. \n\n\n\nThe atomistic modelling of electrochemical interfaces between liquid electrolytes and electrodes requires to perform appropriate statistical averages to capture the liquid nature of electrolytes. Fortunately\, due to the increase in computer power and the development of more efficient first-principles codes\, it has nowadays become possible to perform these averages based on ab initio molecular dynamics simulations. I will address the recent progress in our understanding of the interfaces between aqueous electrolytes and metal electrodes [1]\, but also present examples how stable adsorbate structures can be derived based on grand-canonical concepts [2]. \n\n\n\nIn the second part\, I will focus on structures and processes in batteries from an atomistic perspective. I will particularly use the concept of descriptors to relate materials properties to desired or undesired functional properties of these materials. It will be shown that dendrite growth in batteries might be related to the height of metal self-diffusion barriers [3]. Furthermore\, I will show that the competition between coordination and bond length that governs the ionic site preference in spinel compounds upon trigonal distortions can only be understood by also taking covalent interactions into account [4]. This has led to the identification of a descriptor for the ion mobility in crystalline battery electrodes and solid electrolytes [5]\, that combines ion radii\, oxidations states and the difference in the electronegativity of the migrating cations and the anions of the host lattice\, resulting in linear scaling relations between the height of the migration barrier and this descriptor. \n\n\n\nLiterature: \n\n\n\n[1] Axel Groß and Sung Sakong\, Chem. Rev. 2022\, DOI: 10.1021/acs.chemrev.1c00679[2] Axel Groß\, Curr. Opin. Electrochem. 2021\, 27\, 100684.[3] M. Jäckle\, K. Helmbrecht\, M. Smits\, D. Stottmeister\, A. Groß\, Energy Environ. Sci. 2018\, 11\, 3400.[4] M. Sotoudeh\, M. Dillenz\, A. Groß\, Adv. Energy Sustainability Res. 2021\, 2\, 2100113.[5] Mohsen Sotoudeh and Axel Groß\, JACS Au 2022\, 2\, 463–471
URL:https://thomasyoungcentre.org/event/atomistic-view-on-structures-and-processes-in-electrochemical-energy-conversion-and-storage-from-first-principles/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/04/index.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220620T110000
DTEND;TZID=Europe/London:20220620T120000
DTSTAMP:20260410T165157
CREATED:20220615T125722Z
LAST-MODIFIED:20220616T090957Z
UID:2841-1655722800-1655726400@thomasyoungcentre.org
SUMMARY:TYC Journal Club: Impact of metastable defect structures on carrier recombination in solar cells
DESCRIPTION:TYC Journal Club: Impact of metastable defect structures on carrier recombination in solar cells  Share on X\n\n\n\n\nJoin us on Monday 20 June at 11am on Zoom. \n\n\n\nIn this meeting\, Seán Kavanagh will discuss his work on: Impact of metastable defect structures on carrier recombination in solar cells \n\n\n\nThe main results: \n\n\n\nWe elucidate the additional pathways for electron-hole recombination (the key limiting factor for solar cell efficiencies) introduced by metastable defects in semiconductors.We show that metastable defects introduce multiple extra recombination pathways\, potentially catalysing the overall recombination rate\, depending on the individual kinetics.We analyse the general trends in behaviour for electron/hole capture by metastable defects\, determining the energetic requirements and conditions under which metastable states are likely to impact recombination.Finally\, we take tellurium interstitials in CdTe as an illustrative example of this behaviour\, where metastable defect structures transform this species from a benign defect centre to a relevant trap state.\n\n\n\nHope to see you all there! \n\n\n\nJoining on Zoom:https://ucl.zoom.us/j/708748699?pwd=MU50Wi9Dc1IyTkcxenRBalY5dm9rZz09 Meeting ID: 708 748 699Password: TYCJC
URL:https://thomasyoungcentre.org/event/tyc-journal-club-impact-of-metastable-defect-structures-on-carrier-recombination-in-solar-cells/
CATEGORIES:Journal Club
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/cropped-TYC-Logo_blue_on_white_2.jpg
ORGANIZER;CN="Vasileios Fotopoulos Fotis":MAILTO:vasileios.fotis.19@ucl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220608T085500
DTEND;TZID=Europe/London:20220609T163000
DTSTAMP:20260410T165157
CREATED:20220428T102829Z
LAST-MODIFIED:20220503T120508Z
UID:2842-1654678500-1654792200@thomasyoungcentre.org
SUMMARY:Software solutions to the challenges of materials modelling
DESCRIPTION:Carbon cluster and fullerene formation from molecular dynamics simulations\, performed using the GAP-20 machine learning model. Credit: Patrick Rowe\n\n\n\n\nSoftware solutions to the challenges of materials modelling Share on X\n\n\n\n\nSatellite meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nOverview\n\n\n\nSatellite meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nIn the Discussion meeting the aim is to discuss the challenges and achievements in materials modelling that will and have been enabled by High End Computer (HEC) resources. The Satellite meeting will move on to the software solutions recently developed and still required in order to effectively exploit HEC to address the scientific challenges identified during the Discussion meeting. \n\n\n\nMore information about the schedule of talks and speaker biographies will be available soon. Speaker abstracts will be available closer to the meeting date.  \n\n\n\nPoster session/talk submission\n\n\n\nThe event will feature a poster session on 8 June 2022. The organisers would like to invite submissions for short talks and posters. The talks should cover research in the area of the meeting and are expected to be 25 minutes. If you are interested in submitting a talk or poster abstract for consideration please send a title and a 200-word abstract\, in the third person with no references nor pictures\, to scientific.meetings@royalsociety.org with subject line ‘Software solutions to the challenges of materials modelling’ by 25 April 2022. Please note you should register to attend the event before submitting a talk or poster abstract. \n\n\n\nAttending this event\n\n\n\nThis meeting is intended for researchers in relevant fields. \n\n\n\nFree to attend (attendees can only join in-person)Limited places\, advance registration essential (more information about registration will be available soon)\n\n\n\nEnquiries: contact the Scientific Programmes team. \n\n\n\nhttps://royalsociety.org/science-events-and-lectures/2022/06/materials-modelling/
URL:https://thomasyoungcentre.org/event/software-solutions-to-the-challenges-of-materials-modelling/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/04/Supercomputer-event-June-22.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220606T120000
DTEND;TZID=Europe/London:20220606T123000
DTSTAMP:20260410T165157
CREATED:20220601T122408Z
LAST-MODIFIED:20220601T122413Z
UID:2961-1654516800-1654518600@thomasyoungcentre.org
SUMMARY:TYC Lunchtime Seminar: Engineering and predicting the electronic and optical properties of porphyrin-based structures
DESCRIPTION:Victor H Posligua HernandezDeaprtment of Chemistry \n\n\n\nAbstract: Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We  will discuss how to engineer the band structures and optical properties of a family of two-dimensional porphyrin-based MOFs\, consisting of M-tetrakis(4-carboxyphenyl)porphyrin structures (M-TCPP\, where M = Zn or Co) and metal (Co\, Ni\, Cu or Zn) paddlewheel clusters\, with the aim of optimising their photocatalytic behaviour in solar fuel synthesis reactions (water-splitting and/or CO2 reduction). Based on density functional theory (DFT) and time-dependent DFT simulations with a hybrid functional\, three types of composition/structural modifications were studied: (a) varying the metal centre at the paddlewheel or at the porphyrin centre to modify the band alignment; (b) partially reducing the porphyrin unit to chlorin\, which leads to stronger absorption of visible light; and (c) substituting the benzene bridging between the porphyrin and paddlewheel\, by ethyne or butadiyne bridges\, with the aim of modifying the linker to metal charge transfer behaviour. Our work offers new insights on how to improve the photocatalytic behaviour of porphyrin- and paddlewheel-based MOFs.
URL:https://thomasyoungcentre.org/event/tyc-lunchtime-seminar-engineering-and-predicting-the-electronic-and-optical-properties-of-porphyrin-based-structures/
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220606T090000
DTEND;TZID=Europe/London:20220607T170000
DTSTAMP:20260410T165157
CREATED:20220428T105119Z
LAST-MODIFIED:20220503T120555Z
UID:2864-1654506000-1654621200@thomasyoungcentre.org
SUMMARY:Supercomputer modelling of advanced materials
DESCRIPTION:Water droplet on graphene simulated by first-principle quality machine learning potentials. Image credit: Christoph Schran.\n\n\n\n\nSupercomputer modelling of advanced materials Share on X\n\n\n\n\nScientific discussion meeting organised by Professor Scott Woodley\, Professor Sir Richard Catlow FRS\, Professor Nora H de Leeuw and Professor Angelos Michaelides. \n\n\n\nThe development of advanced materials is of central importance in key scientific and industrial areas\, including energy\, catalysis and quantum technologies. High end computing and data science offer unprecedented opportunities for predictive modelling of complex materials. The meeting will explore the scientific and methodological challenges in the field\, focusing on structure prediction\, nucleation and crystal growth\, biomaterials and catalysis. \n\n\n\nThe schedule of talks and speaker biographies will be available soon. Speaker abstracts will be available closer to the meeting date. Meeting papers will be published in a future issue of Philosophical Transactions of the Royal Society A. \n\n\n\nPoster session\n\n\n\nThis event will feature a poster session on 6 June 2022. The posters will be selected by the organisers of the meeting. If you are interested in submitting a poster for consideration please send a title\, list of authors and a 200-word abstract\, in the third person with no references nor pictures\, to scientific.meetings@royalsociety.org with subject line ‘Supercomputer modelling of advanced materials – poster abstract’ by 13 May 2022. Please note the poster presenters should register to attend the meeting before they send us a poster abstract. \n\n\n\nAttending this event\n\n\n\nThis meeting is intended for researchers in relevant fields. \n\n\n\nFree to attendBoth in-person and online attendance availableLimited places\, advance registration essential\n\n\n\nEnquiries: contact the Scientific Programmes team. \n\n\n\nhttps://royalsociety.org/science-events-and-lectures/2022/06/supercomputer-modelling/
URL:https://thomasyoungcentre.org/event/supercomputer-modelling-of-advanced-materials-2/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/png:https://thomasyoungcentre.org/wp-content/uploads/2022/04/Supercomputer-event-June-22.png
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220523T120000
DTEND;TZID=Europe/London:20220523T123000
DTSTAMP:20260410T165157
CREATED:20220517T125705Z
LAST-MODIFIED:20220517T125707Z
UID:2949-1653307200-1653309000@thomasyoungcentre.org
SUMMARY:TYC Lunctime Seminar: Electronic structure of twisted bilayer materials
DESCRIPTION:Click here to join the Seminar \n\n\n\nKemal AtalarDepartment of Materials\, ICL \n\n\n\nAbstract: The discovery of correlated and superconducting states in magic-angle twisted bilayer graphene has generated interest in twisted heterostructures composed of other 2D materials. For example\, signatures of superconductivity and exotic optical behaviour have been observed recently in twisted bilayers of transition metal dichalcogenides (TMDs). The theoretical and computational study of these materials using first-principles methods\, however\, remains challenging due to their large Moiré superlattice sizes at small twist angles. In this work\, accurate and efficient tight-binding models for predicting and understanding the electronic structure of twisted TMD heterostructures are developed. The first-principles TMD tight-binding model of Fang et al. is extended to twisted and hetero-bilayer structure and additional interlayer interactions between pz and dz2 orbitals are included. Finally\, the band structures and effect of twisting in various Moiré heterostructures of TMDs are demonstrated.
URL:https://thomasyoungcentre.org/event/tyc-lunctime-seminar-electronic-structure-of-twisted-bilayer-materials/
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/cropped-TYC-Logo_blue_on_white_2.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220516T120000
DTEND;TZID=Europe/London:20220516T123000
DTSTAMP:20260410T165157
CREATED:20220511T101519Z
LAST-MODIFIED:20220512T134654Z
UID:2912-1652702400-1652704200@thomasyoungcentre.org
SUMMARY:Death Spikes and Healthy Bumps: Nanostars for drug delivery
DESCRIPTION:William Morton\, Department of Materials  \n\n\n\nVenue: G20\, Royal School of Mines  \n\n\n\nClick here to join the Seminar \n\n\n\nAbstract: Understanding how nanoparticles navigate biological barriers is crucial for determining their use as drug delivery agents. Cellular uptake has thus far been the main metric of determining the design of a successful nanoparticle. A mechanistic understanding of how nanoparticles enter cells\, and what the limitations are\, has been thoroughly developed over the past decade. However\, a particle class that has been overlooked in this study is nanostars (nano-urchins\, virus-like nanoparticles\, etc.). Using a specialised experimental data set\, the theoretical work presented demonstrates different pathways for diffusion of nanostars\, compared to nanospheres. Specifically\, interest lies in densely packed cellular environments\, similar to those found in the blood brain barrier. Geometrical effects alone can promote drug delivery in difficult to reach areas of the body by avoiding endocytosis in densely packed areas. 
URL:https://thomasyoungcentre.org/event/death-spikes-and-healthy-bumps-nanostars-for-drug-delivery/
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220510T100000
DTEND;TZID=Europe/London:20220510T160000
DTSTAMP:20260410T165157
CREATED:20220315T094953Z
LAST-MODIFIED:20220509T101954Z
UID:2676-1652176800-1652198400@thomasyoungcentre.org
SUMMARY:TYC Student Day 2022
DESCRIPTION:TYC Student Day 2022 Share on X\n\n\n\n\nAfter the long hiatus we are looking forward to seeing you in-person at the TYC Student Day 2022.  It will be great to see your faces again\, old and new! \n\n\n\nWe would like to invite all TYC students to submit abstracts to present a poster of their research\, and final year students to submit abstracts for talks.  ~12 talks will be selected\, and all of the posters from across the four TYC colleges will be on display at a poster presentation during lunch and at a drinks reception at the end of the day.We are also looking forward to hosting external speakers from DeepMind and the UK Atomic Energy Authority (UKAEA) to talk about careers.Best Talk’ and ‘Best Poster’ will be awarded prizes. \n\n\n\nA copy of the abstract booklet can be downloaded here  \n\n\n\nSchedule: \n\n\n\n10:00 – 10:05 Introduction  (Session 1) –  chaired by Kemal Atalar10:05 – 10:20 Christopher Keegan 10:20 – 10:35 Amir Sidat 10:35 – 10:50 Luisa Herring Rodriguez 10:50 – 11:05 Yao Wei 11:05 – 11:20 Refreshments  (Session 2) – chaired by William Morton11:20 – 11:35 Christian Ahart 11:35 – 11:50 Robert Michael Jones 11:50 – 12:20 Sam Tippetts – UKAEA 12:20 – 14:00 Lunchbreak  (Session 3) – chaired by Chengcheng Xiao14:00 – 14:15 Fiona Sander 14:15 – 14:30 Nicholas Siemons 14:30 – 14:45 Fabian Thiemann 15:00 – 15:15 Mario Zauchner 15:15 – 15:30 Refreshments  (Session 4) – chaired by Robert Michael Jones15:30 – 16:00 Lara Roman Castellanos – DeepMind 16:00 – 16:15 Yannic Rath 16:15 – 16:30 Camilla Di Mino 16:30 – 16:35 Closing remarks 16:35 – 17:00 Posters 17:00 – 17:05 Winning poster / talk announcement 17:05 – 18:00 Drinks reception 
URL:https://thomasyoungcentre.org/event/tyc-student-day-2022/
LOCATION:The Octagon\, Queens’ Building\, Queen Mary University of London\, Mile End Road\, London\, E1 4NS\, United Kingdom
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/03/Student-Day-image.jpg
ORGANIZER;CN="Karen Stoneham / Hafiza Bibi":MAILTO:tyc-administrator@ucl.ac.uk
END:VEVENT
END:VCALENDAR