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DTSTART;TZID=Europe/London:20210914T093000
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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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