Tag: materials science

Fast and accurate Li intercalation potentials in layered cathodes with machine learning potentials (video tip of the week)

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Multi-Time Scale Simulation: How do Polyoxometalates Form?

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Discuss your chemistry research at the ACS Fall meeting

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White Paper & Webinar: Combining machine learning with physics and chemistry models to accelerate materials R&D

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Tribology: Friction coefficients via non-equilibrium molecular dynamics (NEMD) (video tip of the week)

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Geometry optimizations under stress: Graphite to Diamond phase transition (video tip of the week)

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Multiscale Modelling of Transition Metal Carbides

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Fast and accurate prediction of Kevlar’s mechanical properties via ANI-2X Machine Learning Potential (video tip of the week)

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Chemistry automation by Evgeny Pidko

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Microkinetic Modeling of CO Oxidation with AMSKinetics and MKMCXX (video tip of the week)

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