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DTSTART;TZID=Europe/London:20210914T093000
DTEND;TZID=Europe/London:20210915T160000
DTSTAMP:20260515T135257
CREATED:20210729T135414Z
LAST-MODIFIED:20220105T105558Z
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SUMMARY:MMM Hub++ Conference 2021
DESCRIPTION:This virtual conference brings together researchers working in all aspects of theory and simulation of materials and molecular systems and is jointly organised by the UK’s Materials and Molecular Modelling Hub\, the Thomas Young Centre\, CCP9\, CCP5\, CCPBioSim\, the Materials Chemistry Consortium and the UK Car-Parrinello Consortium. The conference will cover topics including\, but not limited to\, biological and technological soft matter\, functional materials and devices\, structural materials\, surfaces and interfaces and methods and method development. \n\n\n\nPre-recorded flash presentationsInstead of a traditional poster session\, we will take advantage of the virtual format to invite participants\, particularly graduate students\, to contribute short (max. 3 minute) pre-recorded flash presentations about their research. These videos will be made available to conference participants both in advance and during the conference and we will make virtual spaces available during the conference for participants and presenters to meet to discuss.  \n\n\n\n14th September 2021Designing molecular models by machine learning and experimental data – Cecilia Clementi\, Free University of Berlin \n\n\n\nBiomolecules and Biological Soft MatterBiomolecular simulations with large scale density functional theory – Chris-Kriton Skylaris\, University of SouthamptonHow carbon monoxide dehydrogenase converts CO2 to CO – Umberto Terranova\, University of Buckingham \n\n\n\nFunctional Materials & DevicesFunctional 2D materials – Kristian Thygesen\, Technical University of DenmarkBandgap engineering in strained monolayer and few layer MoS2 – Alex Armstrong\, University of York \n\n\n\nMethods & Method DevelopmentData-enhanced multi scale theory of operando energy conversion systems – Karsten Reuter\, FHI BerlinRecent theoretical development of Py-chemshell for calculating vibrational properties of transition metal containing zeolites – Jingcheng Guan\, University College London \n\n\n\nBiomolecules and Biological Soft MatterInterscale simulations: a novel combined methodology to bridge between scales and methods – Andrey Brukhno\, STFCHigh-performance computing and disordered elastic systems theory as a framework to study collective cell migration – Nirvana Cabellero\, University of GenevaSmart Droplets: can you fragment and deliver? – Francois Sicard\, University College LondonFunctional Materials & DevicesExternal stimuli driven spin transitions and piezochromism in metal organic complexes – Hrishit Banerjee\, University of CambridgeMolecular Dynamics modelling of polymeric nanocomposites – Jacob Earnshaw\, Sheffield Hallam UniversityQuantifying polaronic effects on charge-carrier scattering and mobility in lead halide perovskites – Lewis Irvine\, University of Bath \n\n\n\nMethods & Method DevelopmentBayesian optimization of atomic structures with gradient-enhanced Gaussian processes – Sami Kaapa\, Technical University of DenmarkLinear atomic cluster expansion force fields for organic molecules – David Kovajcs\, University of CambridgeEncoding of distortions in perovskites for machine learning applications – Kazuki Morita\, Imperial College LondonEarly Career Invited talksPhonon screening of electron-hole interactions in lead-halide perovskite semiconductors and beyond – Marina Filip\, University of OxfordModelling electrified interfaces from first principles – Clotilde Cucinotta\, Imperial College LondonMolecular structure at an interface – Ed Smith\, Brunel University LondonIn-silico photochemical experiments with non-born-Oppenheimer Molecular Dynamics – Basile Curchod\, University of DurhamEnvironmental sorptive materials at molecular level – Valentina Erastova\, University of EdinburghInvited Day 2Current landscape of UKRI activities – Billy McGregor – EPSRC\, UKRIPlenary Day 2Searching for excitons: a fresh point of view – Lucia Reining\, École Polytechnique Palaiseau\, ParisSurfaces & InterfacesExploring Fuel Cell cathode materials: Towards more representative models – Misbah Sarwar\, Johnson MattheyMachine Learning for Polarisable Force-Fields: Neural-Network models for Graphene-Electrolyte interfaces – Nicodemo Di Pasquale\, University of ManchesterFunctional Materials & DevicesAccurate multi-scale simulations for advanced functional materials – Otello Roscioni\, MaterialX LtdMonte Carlo Simulations for Fitting Neurton Diffraction Data – Camilla Di Mino\, UCL \n\n\n\nMethods & Method DevelopmentSolving the many-electron Schrodinger equations using deep neural networks – Matthew Foulkes\, Imperial College LondonSystematically Improvable Quantum Embedding for Real Materials – Max Nusspickel\, King’s College London \n\n\n\nSurfaces & InterfacesUnveiling novel properties and phases of mono-layer confined water – Venkat Kapil\, University of CambridgePursuit of accurate moelling to reproduce experimental properties of mono- and bi-metallic surfaces – Lara Kabalan\, Cardiff UniversityInfluence of Water Models on the Prediction of Desalination Properties of a Nanoporous Membrane – Aziz Ghoufi\, University of Rennes \n\n\n\nFunctional Materials & DevicesTheoretical modelling of the electrochemical behaviour of the graphene and graphene-based materials – Natalia Martsinovich\, University of SheffieldCatalytic formation of oxalic acid on the partially oxidised greigite Fe3S4 (001) surface – David Santos-Carballal\, University of LeedsDefect-dependent corrugation in graphene – Fabian Thiemann\, University College London \n\n\n\nMethods & Method DevelopmentDensity functional embedded scheme for molecules and periodic systems – Manas Sharma\, Friedrich-Schiller University of JenaAccelerating Path Integral Calculations of Vibrational Spectra – David Wilkins\, Queen’s University BelfastImportance of long-ranged electron interactions for the magnetic phase diagram of twisted bilayer graphene – Zachary Goodwin\, Imperial College London \n\n\n\nSurfaces & InterfacesTowards the elucidation of the mechanism of hydrothermal synthesis of zeolites – Valeria Molinero\, The University of UtahEvaluation of methods for viscosity simulations of lubricants at different operational conditions – Dimitrios Mathas\, University of Southampton \n\n\n\nStructural MaterialsCoarse-grained modelling of cement hydrates – Katerina Ioannidou\, University of MontpellierCo-substituted BiFiO3: thermodynamic\, electronic and ferroelectric properties from first principles – Shivani Grover\, University of Reading \n\n\n\nMethods & Method DevelopmentChromonic liquid crystals: insights from simulations at multiple scales – Mark Wilson\, University of DurhamMolecular-scale thermoelectricity: as simple as ABC – Ali Ismael\, Lancaster University \n\n\n\nSurfaces & InterfacesModelling Organic-Inorganic interfaces of Urinary Calculi – Rhiannon Morris\, University of LeedsPredictive model for adsorption of molecules through ab initio simulations – Paolo Restuccia\, Imperial College LondonPentacene meets transition metal dichalcogenides for solar energy conversion – Juliana Morbec\, Keele University \n\n\n\nStructural MaterialsStructural MaterialsPolytypism of inorganic lead halide perovskite – Zhenzhu Li\, Yonsei UniversitySimulating the Charring of Phenol-Formaldehyde Resins with Reactive Molecular Dynamics – Marcus Purse\, University of SurreyElectronically Driven Cooperative Diffusion in Simple Cubic Calcium – Andreas Hermann\, University of Edinburgh \n\n\n\nMethods and Method DevelopmentTowards an effective Hamiltonian for a proton transfer ferroelectric – Matthew Okenyi\, Imperial College LondonA machine learning description of excited states of functional organic molecules – Julia Westermayr\, University of WarwickMachine learning potentials for complex aqueous systems made simple – Christoph Schran\, University of Cambridge \n\n\n\nScientific Advisory Committee  \n\n\n\nGeorge Booth\, King’s College London Richard Catlow\, University College London Georgina Ellis\, OCF Ltd Nicholas Harrison\, Imperial College London John Harding\, University of Sheffield Kim Jelfs\, Imperial College London Chris Lorenz\, King’s College London Angelos Michaelides\, University of Cambridge Carla Molteni\, King’s College London Mark House\, HPE Matt Probert\, UKCP & University of York Andela Saric\, University College London Alex Shluger\, University College London David Wilkins\, Queen’s University Belfast \n\n\n\nOrganising Committee Hafiza Bibi\, Imperial College LondonPaola Carbone\, University of Manchester Stewart Clark\, University of Durham Alin Marin Elena\, Science and Technology Facilities Council Arash Mostofi\, Imperial College London Catherine O’Sullivan\, Imperial College London Edina Rosta\, University College London Marco Sacchi\, University of Surrey Karen Stoneham\, University College London Scott Woodley\, University College London
URL:https://thomasyoungcentre.org/event/1483/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20210920T090000
DTEND;TZID=Europe/London:20210924T170000
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CREATED:20210705T104613Z
LAST-MODIFIED:20220105T105957Z
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SUMMARY:MSSC2021@London - Virtual Ab initio Modelling in Solid State Chemistry
DESCRIPTION:Virtual Edition (New Users) \n\n\n\nDiscovering quantum-mechanical simulations with CRYSTAL \n\n\n\n\n\nDirectors: S. Casassa – A. Erba – N.M. Harrison – G. Mallia \n\n\n\nhttps://www.imperial.ac.uk/mssc/mssc2021/ \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 Technology Facilities Council (STFC)\, are organising the 2021 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”. \n\n\n\nThe MSSC2021 will be a virtual workshop. \n\n\n\nThe 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 solids. 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 and range-separated hybrid functionals (e.g. B3LYP\, HSE06)\, double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives\, up to fourth order\, with respect to an applied electric field (CPHF/CPKS) are available. \n\n\n\nProgramme: https://www.imperial.ac.uk/mssc/mssc2021/programme/ \n\n\n\nRegistration: https://www.imperial.ac.uk/mssc/mssc2021/registration/
URL:https://thomasyoungcentre.org/event/mssc2021london-virtual-ab-initio-modelling-in-solid-state-chemistry/
CATEGORIES:Main event
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DTSTART;TZID=Europe/Paris:20210920T131500
DTEND;TZID=Europe/Paris:20210924T171500
DTSTAMP:20260515T135257
CREATED:20210820T115749Z
LAST-MODIFIED:20220105T110255Z
UID:1180-1632143700-1632503700@thomasyoungcentre.org
SUMMARY:CECAM Psi-k Research Conference on New Horizons in Nucleation: a playground classical and ab initio simulation methods
DESCRIPTION:https://www.cecam.org/workshop-details/7#program-7 \n\n\n\n\n\nNucleation from liquids is a phenomenon encountered in countless natural and industrial processes. Nucleation is the initial step in the formation of a new\, usually thermodynamically stable phase\, from a parent\, metastable phase. Phenomena that range from the formation of ice particles in the atmosphere\, to the obstruction of oil pipelines by gas hydrates\, including the synthesis of advanced functional materials and the controlled precipitation of specific polymorphs of active pharmaceutical ingredients crucially depend on nucleation. Understanding and learning how to control nucleation is therefore a fundamental problem with far reaching practical ramifications. Nucleation is a process that takes place on nanometer-length and picosecond-time scales that challenge direct experimental observations. By providing a natural description of the molecular scale\, where the embryo of a new phase is formed\, molecular simulations of crystal nucleation have historically played a pivotal role in improving our understanding of nucleation fundamentals [1]. For instance\, molecular simulations have enabled the development of a detailed understanding of nucleation in simple model systems\, such as hard-spheres and Lennard-Jones fluids [2\, 3]\, and have decisively contributed to uncover and corroborate complex collective phenomena such as two-step nucleation [4]. With the steady development of both algorithms and computational power\, molecular simulation methods are nowadays starting to be applied to problems and systems of increasing complexity\, nearing experimental conditions. For instance\, in the last few years simulation studies on heterogeneous nucleation [5]\, nucleation in multi-component liquids [6]\, or nucleation in biological systems [7] have appeared in the literature\, providing unprecedented insight into nucleation fundamentals [8]. Despite the tremendous progress\, molecular simulations of nucleation still face a number of challenges\, some of which are determined by intrinsic modeling limitations\, associated with e.g. the use of classical\, semiempirical forcefields\, sampling efficiency\, system size\, and the inherent complexity of the experimental conditions in which nucleation takes place [1]. For instance\, a key challenge in the field is to simultaneously provide accurate (ab inito quality) energies and extensive sampling in realistic systems\, which include interfaces\, defects\, and disordered domains. With this in mind a key aim of this meeting will be to bring the electronic structure\, classical molecular dynamics\, and nucleation theory communities together. Simultaneously we will promote an all-around perspective on the wide range of contexts in which nucleation plays a dominant role\, discussing applications in pharmaceutical processes\, biomolecular systems\, and active matter. \n\n\n\nObjectives. With the CECAM/Psi-k research conference on “New Horizons in Nucleation” we aim to: \n\n\n\n• Understand and review the current state of the art of the field. \n\n\n\n• Discuss and set some guidance for future directions for the field. \n\n\n\n• Bring together the disparate communities with expertise in nucleation\, including the molecular dynamics\, ab initio\, and industrial communities with a view to developing new techniques and applying our techniques to the most relevant problems. \n\n\n\n• Possibly producing a perspective road-map style article. \n\n\n\nThemes. In the research conference we will encourage participation and stimulate an open discussion in the following areas: \n\n\n\n• An overview on current challenges in nucleation modelling  \n\n\n\n• Recent advances in modelling heterogeneous nucleation  \n\n\n\n• Predicting nucleation kinetics  \n\n\n\n• Accuracy across length and time scales: a challenge to ab-initio calculations and machine learning methods  \n\n\n\n• Nucleation and self-assembly in out-of-equilibrium conditions  \n\n\n\n• Nucleation theory and mesoscale modelling methods (classical DFT\, DDFT\, Phase Field) \n\n\n\n• Nucleation in glasses  \n\n\n\n• Nucleation in reactive systems \n\n\n\n• Nucleation and self-assembly in biomolecular systems \n\n\n\n• Nucleation of active pharmaceutical ingredients  \n\n\n\n• Nucleation in active and biogenic materials \n\n\n\nWe envisage this research conference as an important meeting for the development of PhD students and Early Career Researchers (ECRs) directly involved in simulations of nucleation processes or interested in broadening their perspective on this topic. \n\n\n\nReferences\n\n\n\n[1] G. Sosso\, J. Chen\, S. Cox\, M. Fitzner\, P. Pedevilla\, A. Zen\, A. Michaelides\, Chem. Rev.\, 116\, 7078-7116 (2016)[2] S. Auer\, D. Frenkel\, Nature\, 409\, 1020-1023 (2001)[3] P. ten Wolde\, M. Ruiz-Montero\, D. Frenkel\, Phys. Rev. Lett.\, 75\, 2714-2717 (1995)[4] P. Wolde\, D. Frenkel\, Science\, 277\, 1975-1978 (1997)[5] M. Fitzner\, G. Sosso\, S. Cox\, A. Michaelides\, J. Am. Chem. Soc.\, 137\, 13658-13669 (2015)[6] N. Zimmermann\, B. Vorselaars\, J. Espinosa\, D. Quigley\, W. Smith\, E. Sanz\, C. Vega\, B. Peters\, The Journal of Chemical Physics\, 148\, 222838 (2018)[7] A. Šarić\, A. Buell\, G. Meisl\, T. Michaels\, C. Dobson\, S. Linse\, T. Knowles\, D. Frenkel\, Nature. Phys.\, 12\, 874-880 (2016)[8] E. Sanz\, C. Vega\, J. Espinosa\, R. Caballero-Bernal\, J. Abascal\, C. Valeriani\, J. Am. Chem. Soc.\, 135\, 15008-15017 (2013)
URL:https://thomasyoungcentre.org/event/cecam-psi-k-research-conference-on-new-horizons-in-nucleation-a-playground-classical-and-ab-initio-simulation-methods/
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