Multi-Time Scale Simulation: How do Polyoxometalates Form?

Discuss your chemistry research at the ACS Fall meeting

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

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

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

Multiscale Modelling of Transition Metal Carbides

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

Chemistry automation by Evgeny Pidko

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

Revolutionising Catalysis Industry through Automated Multiscale Modeling and Active Exploration of Chemical Space